################################### # 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 16499 _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' . . . 16499 1 2 '3D HNCA' . . . 16499 1 3 '3D HNCO' . . . 16499 1 4 '3D HNCACB' . . . 16499 1 5 '3D HN(CO)CA' . . . 16499 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 1 $SPARKY . . 16499 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 MET C C 13 178.524 . . 1 . . . . 0 M C . 16499 1 2 . 1 1 1 1 MET CA C 13 55.093 . . 1 . . . . 0 M CA . 16499 1 3 . 1 1 2 2 VAL H H 1 8.609 . . 1 . . . . 1 V H . 16499 1 4 . 1 1 2 2 VAL C C 13 175.475 . . 1 . . . . 1 V C . 16499 1 5 . 1 1 2 2 VAL CA C 13 62.316 . . 1 . . . . 1 V CA . 16499 1 6 . 1 1 2 2 VAL CB C 13 33.004 . . 1 . . . . 1 V CB . 16499 1 7 . 1 1 2 2 VAL N N 15 123.77 . . 1 . . . . 1 V N . 16499 1 8 . 1 1 3 3 LEU H H 1 8.467 . . 1 . . . . 2 L H . 16499 1 9 . 1 1 3 3 LEU C C 13 177.062 . . 1 . . . . 2 L C . 16499 1 10 . 1 1 3 3 LEU CA C 13 54.93 . . 1 . . . . 2 L CA . 16499 1 11 . 1 1 3 3 LEU CB C 13 42.663 . . 1 . . . . 2 L CB . 16499 1 12 . 1 1 3 3 LEU N N 15 127.122 . . 1 . . . . 2 L N . 16499 1 13 . 1 1 4 4 SER H H 1 8.285 . . 1 . . . . 3 S H . 16499 1 14 . 1 1 4 4 SER C C 13 174.598 . . 1 . . . . 3 S C . 16499 1 15 . 1 1 4 4 SER CA C 13 57.978 . . 1 . . . . 3 S CA . 16499 1 16 . 1 1 4 4 SER CB C 13 63.977 . . 1 . . . . 3 S CB . 16499 1 17 . 1 1 4 4 SER N N 15 117.114 . . 1 . . . . 3 S N . 16499 1 18 . 1 1 5 5 GLU H H 1 8.533 . . 1 . . . . 4 E H . 16499 1 19 . 1 1 5 5 GLU C C 13 176.875 . . 1 . . . . 4 E C . 16499 1 20 . 1 1 5 5 GLU CA C 13 56.749 . . 1 . . . . 4 E CA . 16499 1 21 . 1 1 5 5 GLU CB C 13 28.628 . . 1 . . . . 4 E CB . 16499 1 22 . 1 1 5 5 GLU N N 15 122.157 . . 1 . . . . 4 E N . 16499 1 23 . 1 1 6 6 GLY H H 1 8.448 . . 1 . . . . 5 G H . 16499 1 24 . 1 1 6 6 GLY C C 13 174.751 . . 1 . . . . 5 G C . 16499 1 25 . 1 1 6 6 GLY CA C 13 45.695 . . 1 . . . . 5 G CA . 16499 1 26 . 1 1 6 6 GLY N N 15 108.744 . . 1 . . . . 5 G N . 16499 1 27 . 1 1 7 7 GLU H H 1 8.108 . . 1 . . . . 6 E H . 16499 1 28 . 1 1 7 7 GLU C C 13 176.594 . . 1 . . . . 6 E C . 16499 1 29 . 1 1 7 7 GLU CA C 13 56.709 . . 1 . . . . 6 E CA . 16499 1 30 . 1 1 7 7 GLU CB C 13 28.679 . . 1 . . . . 6 E CB . 16499 1 31 . 1 1 7 7 GLU N N 15 120.302 . . 1 . . . . 6 E N . 16499 1 32 . 1 1 8 8 TRP H H 1 8.202 . . 1 . . . . 7 W H . 16499 1 33 . 1 1 8 8 TRP C C 13 176.601 . . 1 . . . . 7 W C . 16499 1 34 . 1 1 8 8 TRP CA C 13 58.047 . . 1 . . . . 7 W CA . 16499 1 35 . 1 1 8 8 TRP CB C 13 29.478 . . 1 . . . . 7 W CB . 16499 1 36 . 1 1 8 8 TRP N N 15 121.044 . . 1 . . . . 7 W N . 16499 1 37 . 1 1 9 9 GLN H H 1 8.105 . . 1 . . . . 8 Q H . 16499 1 38 . 1 1 9 9 GLN C C 13 176.273 . . 1 . . . . 8 Q C . 16499 1 39 . 1 1 9 9 GLN CA C 13 56.836 . . 1 . . . . 8 Q CA . 16499 1 40 . 1 1 9 9 GLN CB C 13 29.362 . . 1 . . . . 8 Q CB . 16499 1 41 . 1 1 9 9 GLN N N 15 119.544 . . 1 . . . . 8 Q N . 16499 1 42 . 1 1 10 10 LEU H H 1 7.864 . . 1 . . . . 9 L H . 16499 1 43 . 1 1 10 10 LEU C C 13 177.668 . . 1 . . . . 9 L C . 16499 1 44 . 1 1 10 10 LEU CA C 13 56.243 . . 1 . . . . 9 L CA . 16499 1 45 . 1 1 10 10 LEU CB C 13 42.201 . . 1 . . . . 9 L CB . 16499 1 46 . 1 1 10 10 LEU N N 15 121.747 . . 1 . . . . 9 L N . 16499 1 47 . 1 1 11 11 VAL H H 1 7.947 . . 1 . . . . 10 V H . 16499 1 48 . 1 1 11 11 VAL C C 13 176.257 . . 1 . . . . 10 V C . 16499 1 49 . 1 1 11 11 VAL CA C 13 63.151 . . 1 . . . . 10 V CA . 16499 1 50 . 1 1 11 11 VAL CB C 13 32.469 . . 1 . . . . 10 V CB . 16499 1 51 . 1 1 11 11 VAL N N 15 120.653 . . 1 . . . . 10 V N . 16499 1 52 . 1 1 12 12 LEU H H 1 8.118 . . 1 . . . . 11 L H . 16499 1 53 . 1 1 12 12 LEU C C 13 177.38 . . 1 . . . . 11 L C . 16499 1 54 . 1 1 12 12 LEU CA C 13 55.647 . . 1 . . . . 11 L CA . 16499 1 55 . 1 1 12 12 LEU CB C 13 42.179 . . 1 . . . . 11 L CB . 16499 1 56 . 1 1 12 12 LEU N N 15 123.546 . . 1 . . . . 11 L N . 16499 1 57 . 1 1 13 13 HIS H H 1 8.251 . . 1 . . . . 12 H H . 16499 1 58 . 1 1 13 13 HIS C C 13 174.521 . . 1 . . . . 12 H C . 16499 1 59 . 1 1 13 13 HIS CA C 13 55.78 . . 1 . . . . 12 H CA . 16499 1 60 . 1 1 13 13 HIS CB C 13 28.695 . . 1 . . . . 12 H CB . 16499 1 61 . 1 1 13 13 HIS N N 15 117.8 . . 1 . . . . 12 H N . 16499 1 62 . 1 1 14 14 VAL H H 1 8.006 . . 1 . . . . 13 V H . 16499 1 63 . 1 1 14 14 VAL C C 13 175.953 . . 1 . . . . 13 V C . 16499 1 64 . 1 1 14 14 VAL CA C 13 62.919 . . 1 . . . . 13 V CA . 16499 1 65 . 1 1 14 14 VAL CB C 13 32.837 . . 1 . . . . 13 V CB . 16499 1 66 . 1 1 14 14 VAL N N 15 120.719 . . 1 . . . . 13 V N . 16499 1 67 . 1 1 15 15 TRP H H 1 8.276 . . 1 . . . . 14 W H . 16499 1 68 . 1 1 15 15 TRP C C 13 175.866 . . 1 . . . . 14 W C . 16499 1 69 . 1 1 15 15 TRP CA C 13 57.517 . . 1 . . . . 14 W CA . 16499 1 70 . 1 1 15 15 TRP CB C 13 29.806 . . 1 . . . . 14 W CB . 16499 1 71 . 1 1 15 15 TRP N N 15 124.208 . . 1 . . . . 14 W N . 16499 1 72 . 1 1 16 16 ALA H H 1 8.198 . . 1 . . . . 15 A H . 16499 1 73 . 1 1 16 16 ALA C C 13 177.482 . . 1 . . . . 15 A C . 16499 1 74 . 1 1 16 16 ALA CA C 13 52.72 . . 1 . . . . 15 A CA . 16499 1 75 . 1 1 16 16 ALA CB C 13 19.541 . . 1 . . . . 15 A CB . 16499 1 76 . 1 1 16 16 ALA N N 15 124.256 . . 1 . . . . 15 A N . 16499 1 77 . 1 1 17 17 LYS H H 1 8.029 . . 1 . . . . 16 K H . 16499 1 78 . 1 1 17 17 LYS C C 13 176.838 . . 1 . . . . 16 K C . 16499 1 79 . 1 1 17 17 LYS CA C 13 56.745 . . 1 . . . . 16 K CA . 16499 1 80 . 1 1 17 17 LYS CB C 13 32.919 . . 1 . . . . 16 K CB . 16499 1 81 . 1 1 17 17 LYS N N 15 120.159 . . 1 . . . . 16 K N . 16499 1 82 . 1 1 18 18 VAL H H 1 8.062 . . 1 . . . . 17 V H . 16499 1 83 . 1 1 18 18 VAL C C 13 176.418 . . 1 . . . . 17 V C . 16499 1 84 . 1 1 18 18 VAL CA C 13 62.658 . . 1 . . . . 17 V CA . 16499 1 85 . 1 1 18 18 VAL CB C 13 32.839 . . 1 . . . . 17 V CB . 16499 1 86 . 1 1 18 18 VAL N N 15 121.017 . . 1 . . . . 17 V N . 16499 1 87 . 1 1 19 19 GLU H H 1 8.349 . . 1 . . . . 18 E H . 16499 1 88 . 1 1 19 19 GLU C C 13 176.039 . . 1 . . . . 18 E C . 16499 1 89 . 1 1 19 19 GLU CA C 13 55.964 . . 1 . . . . 18 E CA . 16499 1 90 . 1 1 19 19 GLU CB C 13 28.777 . . 1 . . . . 18 E CB . 16499 1 91 . 1 1 19 19 GLU N N 15 123.458 . . 1 . . . . 18 E N . 16499 1 92 . 1 1 20 20 ALA H H 1 8.148 . . 1 . . . . 19 A H . 16499 1 93 . 1 1 20 20 ALA C C 13 177.553 . . 1 . . . . 19 A C . 16499 1 94 . 1 1 20 20 ALA CA C 13 52.845 . . 1 . . . . 19 A CA . 16499 1 95 . 1 1 20 20 ALA CB C 13 19.373 . . 1 . . . . 19 A CB . 16499 1 96 . 1 1 20 20 ALA N N 15 124.554 . . 1 . . . . 19 A N . 16499 1 97 . 1 1 21 21 ASP H H 1 8.33 . . 1 . . . . 20 D H . 16499 1 98 . 1 1 21 21 ASP C C 13 175.403 . . 1 . . . . 20 D C . 16499 1 99 . 1 1 21 21 ASP CA C 13 53.195 . . 1 . . . . 20 D CA . 16499 1 100 . 1 1 21 21 ASP CB C 13 38.274 . . 1 . . . . 20 D CB . 16499 1 101 . 1 1 21 21 ASP N N 15 117.808 . . 1 . . . . 20 D N . 16499 1 102 . 1 1 22 22 VAL H H 1 8.003 . . 1 . . . . 21 V H . 16499 1 103 . 1 1 22 22 VAL C C 13 176.063 . . 1 . . . . 21 V C . 16499 1 104 . 1 1 22 22 VAL CA C 13 62.481 . . 1 . . . . 21 V CA . 16499 1 105 . 1 1 22 22 VAL CB C 13 32.73 . . 1 . . . . 21 V CB . 16499 1 106 . 1 1 22 22 VAL N N 15 120.157 . . 1 . . . . 21 V N . 16499 1 107 . 1 1 23 23 ALA H H 1 8.316 . . 1 . . . . 22 A H . 16499 1 108 . 1 1 23 23 ALA C C 13 178.259 . . 1 . . . . 22 A C . 16499 1 109 . 1 1 23 23 ALA CA C 13 52.841 . . 1 . . . . 22 A CA . 16499 1 110 . 1 1 23 23 ALA CB C 13 19.118 . . 1 . . . . 22 A CB . 16499 1 111 . 1 1 23 23 ALA N N 15 126.802 . . 1 . . . . 22 A N . 16499 1 112 . 1 1 24 24 GLY H H 1 8.28 . . 1 . . . . 23 G H . 16499 1 113 . 1 1 24 24 GLY C C 13 174.27 . . 1 . . . . 23 G C . 16499 1 114 . 1 1 24 24 GLY CA C 13 45.402 . . 1 . . . . 23 G CA . 16499 1 115 . 1 1 24 24 GLY N N 15 107.696 . . 1 . . . . 23 G N . 16499 1 116 . 1 1 25 25 HIS H H 1 8.377 . . 1 . . . . 24 H H . 16499 1 117 . 1 1 25 25 HIS C C 13 175.035 . . 1 . . . . 24 H C . 16499 1 118 . 1 1 25 25 HIS CA C 13 55.417 . . 1 . . . . 24 H CA . 16499 1 119 . 1 1 25 25 HIS CB C 13 28.981 . . 1 . . . . 24 H CB . 16499 1 120 . 1 1 25 25 HIS N N 15 117.683 . . 1 . . . . 24 H N . 16499 1 121 . 1 1 26 26 GLY H H 1 8.548 . . 1 . . . . 25 G H . 16499 1 122 . 1 1 26 26 GLY C C 13 174.217 . . 1 . . . . 25 G C . 16499 1 123 . 1 1 26 26 GLY CA C 13 45.612 . . 1 . . . . 25 G CA . 16499 1 124 . 1 1 26 26 GLY N N 15 109.714 . . 1 . . . . 25 G N . 16499 1 125 . 1 1 27 27 GLN H H 1 8.346 . . 1 . . . . 26 Q H . 16499 1 126 . 1 1 27 27 GLN C C 13 175.947 . . 1 . . . . 26 Q C . 16499 1 127 . 1 1 27 27 GLN CA C 13 56.279 . . 1 . . . . 26 Q CA . 16499 1 128 . 1 1 27 27 GLN CB C 13 29.534 . . 1 . . . . 26 Q CB . 16499 1 129 . 1 1 27 27 GLN N N 15 119.736 . . 1 . . . . 26 Q N . 16499 1 130 . 1 1 28 28 ASP H H 1 8.54 . . 1 . . . . 27 D H . 16499 1 131 . 1 1 28 28 ASP C C 13 175.402 . . 1 . . . . 27 D C . 16499 1 132 . 1 1 28 28 ASP CA C 13 53.609 . . 1 . . . . 27 D CA . 16499 1 133 . 1 1 28 28 ASP CB C 13 38.321 . . 1 . . . . 27 D CB . 16499 1 134 . 1 1 28 28 ASP N N 15 120.16 . . 1 . . . . 27 D N . 16499 1 135 . 1 1 29 29 ILE H H 1 8.049 . . 1 . . . . 28 I H . 16499 1 136 . 1 1 29 29 ILE C C 13 176.085 . . 1 . . . . 28 I C . 16499 1 137 . 1 1 29 29 ILE CA C 13 61.72 . . 1 . . . . 28 I CA . 16499 1 138 . 1 1 29 29 ILE CB C 13 38.507 . . 1 . . . . 28 I CB . 16499 1 139 . 1 1 29 29 ILE N N 15 121.02 . . 1 . . . . 28 I N . 16499 1 140 . 1 1 30 30 LEU H H 1 8.109 . . 1 . . . . 29 L H . 16499 1 141 . 1 1 30 30 LEU C C 13 177.261 . . 1 . . . . 29 L C . 16499 1 142 . 1 1 30 30 LEU CA C 13 55.642 . . 1 . . . . 29 L CA . 16499 1 143 . 1 1 30 30 LEU CB C 13 42.184 . . 1 . . . . 29 L CB . 16499 1 144 . 1 1 30 30 LEU N N 15 124.93 . . 1 . . . . 29 L N . 16499 1 145 . 1 1 31 31 ILE H H 1 8.005 . . 1 . . . . 30 I H . 16499 1 146 . 1 1 31 31 ILE C C 13 176.341 . . 1 . . . . 30 I C . 16499 1 147 . 1 1 31 31 ILE CA C 13 61.648 . . 1 . . . . 30 I CA . 16499 1 148 . 1 1 31 31 ILE CB C 13 38.5 . . 1 . . . . 30 I CB . 16499 1 149 . 1 1 31 31 ILE N N 15 121.524 . . 1 . . . . 30 I N . 16499 1 150 . 1 1 32 32 ARG H H 1 8.168 . . 1 . . . . 31 R H . 16499 1 151 . 1 1 32 32 ARG C C 13 176.21 . . 1 . . . . 31 R C . 16499 1 152 . 1 1 32 32 ARG CA C 13 56.502 . . 1 . . . . 31 R CA . 16499 1 153 . 1 1 32 32 ARG CB C 13 30.777 . . 1 . . . . 31 R CB . 16499 1 154 . 1 1 32 32 ARG N N 15 123.997 . . 1 . . . . 31 R N . 16499 1 155 . 1 1 33 33 LEU H H 1 8.092 . . 1 . . . . 32 L H . 16499 1 156 . 1 1 33 33 LEU C C 13 177.128 . . 1 . . . . 32 L C . 16499 1 157 . 1 1 33 33 LEU CA C 13 55.403 . . 1 . . . . 32 L CA . 16499 1 158 . 1 1 33 33 LEU CB C 13 42.49 . . 1 . . . . 32 L CB . 16499 1 159 . 1 1 33 33 LEU N N 15 122.825 . . 1 . . . . 32 L N . 16499 1 160 . 1 1 34 34 PHE H H 1 8.206 . . 1 . . . . 33 F H . 16499 1 161 . 1 1 34 34 PHE C C 13 175.76 . . 1 . . . . 33 F C . 16499 1 162 . 1 1 34 34 PHE CA C 13 57.874 . . 1 . . . . 33 F CA . 16499 1 163 . 1 1 34 34 PHE CB C 13 39.658 . . 1 . . . . 33 F CB . 16499 1 164 . 1 1 34 34 PHE N N 15 120.792 . . 1 . . . . 33 F N . 16499 1 165 . 1 1 35 35 LYS H H 1 8.172 . . 1 . . . . 34 K H . 16499 1 166 . 1 1 35 35 LYS C C 13 176.252 . . 1 . . . . 34 K C . 16499 1 167 . 1 1 35 35 LYS CA C 13 56.336 . . 1 . . . . 34 K CA . 16499 1 168 . 1 1 35 35 LYS CB C 13 33.199 . . 1 . . . . 34 K CB . 16499 1 169 . 1 1 35 35 LYS N N 15 122.494 . . 1 . . . . 34 K N . 16499 1 170 . 1 1 36 36 SER H H 1 8.157 . . 1 . . . . 35 S H . 16499 1 171 . 1 1 36 36 SER C C 13 173.872 . . 1 . . . . 35 S C . 16499 1 172 . 1 1 36 36 SER CA C 13 58.349 . . 1 . . . . 35 S CA . 16499 1 173 . 1 1 36 36 SER CB C 13 63.909 . . 1 . . . . 35 S CB . 16499 1 174 . 1 1 36 36 SER N N 15 116.25 . . 1 . . . . 35 S N . 16499 1 175 . 1 1 37 37 HIS H H 1 8.466 . . 1 . . . . 36 H H . 16499 1 176 . 1 1 37 37 HIS C C 13 173.872 . . 1 . . . . 36 H C . 16499 1 177 . 1 1 37 37 HIS CA C 13 53.474 . . 1 . . . . 36 H CA . 16499 1 178 . 1 1 37 37 HIS CB C 13 28.76 . . 1 . . . . 36 H CB . 16499 1 179 . 1 1 37 37 HIS N N 15 120.121 . . 1 . . . . 36 H N . 16499 1 180 . 1 1 38 38 PRO C C 13 177.117 . . 1 . . . . 37 P C . 16499 1 181 . 1 1 38 38 PRO CA C 13 63.528 . . 1 . . . . 37 P CA . 16499 1 182 . 1 1 38 38 PRO CB C 13 32.15 . . 1 . . . . 37 P CB . 16499 1 183 . 1 1 39 39 GLU H H 1 8.654 . . 1 . . . . 38 E H . 16499 1 184 . 1 1 39 39 GLU C C 13 176.43 . . 1 . . . . 38 E C . 16499 1 185 . 1 1 39 39 GLU CA C 13 56.163 . . 1 . . . . 38 E CA . 16499 1 186 . 1 1 39 39 GLU CB C 13 29.023 . . 1 . . . . 38 E CB . 16499 1 187 . 1 1 39 39 GLU N N 15 121.086 . . 1 . . . . 38 E N . 16499 1 188 . 1 1 40 40 THR H H 1 8.238 . . 1 . . . . 39 T H . 16499 1 189 . 1 1 40 40 THR C C 13 174.458 . . 1 . . . . 39 T C . 16499 1 190 . 1 1 40 40 THR CA C 13 62.288 . . 1 . . . . 39 T CA . 16499 1 191 . 1 1 40 40 THR CB C 13 69.69 . . 1 . . . . 39 T CB . 16499 1 192 . 1 1 40 40 THR N N 15 116.306 . . 1 . . . . 39 T N . 16499 1 193 . 1 1 41 41 LEU H H 1 8.24 . . 1 . . . . 40 L H . 16499 1 194 . 1 1 41 41 LEU C C 13 177.316 . . 1 . . . . 40 L C . 16499 1 195 . 1 1 41 41 LEU CA C 13 55.493 . . 1 . . . . 40 L CA . 16499 1 196 . 1 1 41 41 LEU CB C 13 42.385 . . 1 . . . . 40 L CB . 16499 1 197 . 1 1 41 41 LEU N N 15 124.724 . . 1 . . . . 40 L N . 16499 1 198 . 1 1 42 42 GLU H H 1 8.282 . . 1 . . . . 41 E H . 16499 1 199 . 1 1 42 42 GLU C C 13 176.206 . . 1 . . . . 41 E C . 16499 1 200 . 1 1 42 42 GLU CA C 13 56.221 . . 1 . . . . 41 E CA . 16499 1 201 . 1 1 42 42 GLU CB C 13 28.814 . . 1 . . . . 41 E CB . 16499 1 202 . 1 1 42 42 GLU N N 15 121.26 . . 1 . . . . 41 E N . 16499 1 203 . 1 1 43 43 LYS H H 1 8.202 . . 1 . . . . 42 K H . 16499 1 204 . 1 1 43 43 LYS C C 13 176.434 . . 1 . . . . 42 K C . 16499 1 205 . 1 1 43 43 LYS CA C 13 56.775 . . 1 . . . . 42 K CA . 16499 1 206 . 1 1 43 43 LYS CB C 13 32.956 . . 1 . . . . 42 K CB . 16499 1 207 . 1 1 43 43 LYS N N 15 121.932 . . 1 . . . . 42 K N . 16499 1 208 . 1 1 44 44 PHE H H 1 8.168 . . 1 . . . . 43 F H . 16499 1 209 . 1 1 44 44 PHE C C 13 175.569 . . 1 . . . . 43 F C . 16499 1 210 . 1 1 44 44 PHE CA C 13 57.95 . . 1 . . . . 43 F CA . 16499 1 211 . 1 1 44 44 PHE CB C 13 39.683 . . 1 . . . . 43 F CB . 16499 1 212 . 1 1 44 44 PHE N N 15 120.678 . . 1 . . . . 43 F N . 16499 1 213 . 1 1 45 45 ASP H H 1 8.361 . . 1 . . . . 44 D H . 16499 1 214 . 1 1 45 45 ASP C C 13 175.632 . . 1 . . . . 44 D C . 16499 1 215 . 1 1 45 45 ASP CA C 13 53.329 . . 1 . . . . 44 D CA . 16499 1 216 . 1 1 45 45 ASP CB C 13 38.988 . . 1 . . . . 44 D CB . 16499 1 217 . 1 1 45 45 ASP N N 15 121.297 . . 1 . . . . 44 D N . 16499 1 218 . 1 1 46 46 ARG H H 1 8.145 . . 1 . . . . 45 R H . 16499 1 219 . 1 1 46 46 ARG C C 13 176.291 . . 1 . . . . 45 R C . 16499 1 220 . 1 1 46 46 ARG CA C 13 57.055 . . 1 . . . . 45 R CA . 16499 1 221 . 1 1 46 46 ARG CB C 13 30.311 . . 1 . . . . 45 R CB . 16499 1 222 . 1 1 46 46 ARG N N 15 121.772 . . 1 . . . . 45 R N . 16499 1 223 . 1 1 47 47 PHE H H 1 8.002 . . 1 . . . . 46 F H . 16499 1 224 . 1 1 47 47 PHE C C 13 175.838 . . 1 . . . . 46 F C . 16499 1 225 . 1 1 47 47 PHE CA C 13 57.842 . . 1 . . . . 46 F CA . 16499 1 226 . 1 1 47 47 PHE CB C 13 39.194 . . 1 . . . . 46 F CB . 16499 1 227 . 1 1 47 47 PHE N N 15 119.3 . . 1 . . . . 46 F N . 16499 1 228 . 1 1 48 48 LYS H H 1 7.978 . . 1 . . . . 47 K H . 16499 1 229 . 1 1 48 48 LYS C C 13 176.262 . . 1 . . . . 47 K C . 16499 1 230 . 1 1 48 48 LYS CA C 13 56.682 . . 1 . . . . 47 K CA . 16499 1 231 . 1 1 48 48 LYS CB C 13 33.06 . . 1 . . . . 47 K CB . 16499 1 232 . 1 1 48 48 LYS N N 15 121.366 . . 1 . . . . 47 K N . 16499 1 233 . 1 1 49 49 HIS H H 1 8.432 . . 1 . . . . 48 H H . 16499 1 234 . 1 1 49 49 HIS C C 13 174.354 . . 1 . . . . 48 H C . 16499 1 235 . 1 1 49 49 HIS CA C 13 55.331 . . 1 . . . . 48 H CA . 16499 1 236 . 1 1 49 49 HIS CB C 13 28.828 . . 1 . . . . 48 H CB . 16499 1 237 . 1 1 49 49 HIS N N 15 119.301 . . 1 . . . . 48 H N . 16499 1 238 . 1 1 50 50 LEU H H 1 8.262 . . 1 . . . . 49 L H . 16499 1 239 . 1 1 50 50 LEU C C 13 177.427 . . 1 . . . . 49 L C . 16499 1 240 . 1 1 50 50 LEU CA C 13 55.384 . . 1 . . . . 49 L CA . 16499 1 241 . 1 1 50 50 LEU CB C 13 42.63 . . 1 . . . . 49 L CB . 16499 1 242 . 1 1 50 50 LEU N N 15 123.686 . . 1 . . . . 49 L N . 16499 1 243 . 1 1 51 51 LYS H H 1 8.398 . . 1 . . . . 50 K H . 16499 1 244 . 1 1 51 51 LYS C C 13 176.889 . . 1 . . . . 50 K C . 16499 1 245 . 1 1 51 51 LYS CA C 13 56.705 . . 1 . . . . 50 K CA . 16499 1 246 . 1 1 51 51 LYS CB C 13 33.207 . . 1 . . . . 50 K CB . 16499 1 247 . 1 1 51 51 LYS N N 15 122.507 . . 1 . . . . 50 K N . 16499 1 248 . 1 1 52 52 THR H H 1 8.068 . . 1 . . . . 51 T H . 16499 1 249 . 1 1 52 52 THR C C 13 174.935 . . 1 . . . . 51 T C . 16499 1 250 . 1 1 52 52 THR CA C 13 61.851 . . 1 . . . . 51 T CA . 16499 1 251 . 1 1 52 52 THR CB C 13 70.029 . . 1 . . . . 51 T CB . 16499 1 252 . 1 1 52 52 THR N N 15 114.963 . . 1 . . . . 51 T N . 16499 1 253 . 1 1 53 53 GLU H H 1 8.503 . . 1 . . . . 52 E H . 16499 1 254 . 1 1 53 53 GLU C C 13 176.678 . . 1 . . . . 52 E C . 16499 1 255 . 1 1 53 53 GLU CA C 13 56.995 . . 1 . . . . 52 E CA . 16499 1 256 . 1 1 53 53 GLU CB C 13 28.607 . . 1 . . . . 52 E CB . 16499 1 257 . 1 1 53 53 GLU N N 15 122.372 . . 1 . . . . 52 E N . 16499 1 258 . 1 1 54 54 ALA H H 1 8.336 . . 1 . . . . 53 A H . 16499 1 259 . 1 1 54 54 ALA C C 13 178.732 . . 1 . . . . 53 A C . 16499 1 260 . 1 1 54 54 ALA CA C 13 53.533 . . 1 . . . . 53 A CA . 16499 1 261 . 1 1 54 54 ALA CB C 13 18.942 . . 1 . . . . 53 A CB . 16499 1 262 . 1 1 54 54 ALA N N 15 123.863 . . 1 . . . . 53 A N . 16499 1 263 . 1 1 55 55 GLU H H 1 8.132 . . 1 . . . . 54 E H . 16499 1 264 . 1 1 55 55 GLU C C 13 177.098 . . 1 . . . . 54 E C . 16499 1 265 . 1 1 55 55 GLU CA C 13 56.616 . . 1 . . . . 54 E CA . 16499 1 266 . 1 1 55 55 GLU CB C 13 28.755 . . 1 . . . . 54 E CB . 16499 1 267 . 1 1 55 55 GLU N N 15 118.981 . . 1 . . . . 54 E N . 16499 1 268 . 1 1 56 56 MET H H 1 8.325 . . 1 . . . . 55 M H . 16499 1 269 . 1 1 56 56 MET C C 13 176.968 . . 1 . . . . 55 M C . 16499 1 270 . 1 1 56 56 MET CA C 13 56.518 . . 1 . . . . 55 M CA . 16499 1 271 . 1 1 56 56 MET CB C 13 32.777 . . 1 . . . . 55 M CB . 16499 1 272 . 1 1 56 56 MET N N 15 121.473 . . 1 . . . . 55 M N . 16499 1 273 . 1 1 57 57 LYS H H 1 8.258 . . 1 . . . . 56 K H . 16499 1 274 . 1 1 57 57 LYS C C 13 176.989 . . 1 . . . . 56 K C . 16499 1 275 . 1 1 57 57 LYS CA C 13 57.017 . . 1 . . . . 56 K CA . 16499 1 276 . 1 1 57 57 LYS CB C 13 32.872 . . 1 . . . . 56 K CB . 16499 1 277 . 1 1 57 57 LYS N N 15 122.087 . . 1 . . . . 56 K N . 16499 1 278 . 1 1 58 58 ALA H H 1 8.182 . . 1 . . . . 57 A H . 16499 1 279 . 1 1 58 58 ALA C C 13 178.482 . . 1 . . . . 57 A C . 16499 1 280 . 1 1 58 58 ALA CA C 13 53.28 . . 1 . . . . 57 A CA . 16499 1 281 . 1 1 58 58 ALA CB C 13 19.046 . . 1 . . . . 57 A CB . 16499 1 282 . 1 1 58 58 ALA N N 15 124.061 . . 1 . . . . 57 A N . 16499 1 283 . 1 1 59 59 SER H H 1 8.169 . . 1 . . . . 58 S H . 16499 1 284 . 1 1 59 59 SER C C 13 175.177 . . 1 . . . . 58 S C . 16499 1 285 . 1 1 59 59 SER CA C 13 59.081 . . 1 . . . . 58 S CA . 16499 1 286 . 1 1 59 59 SER CB C 13 63.611 . . 1 . . . . 58 S CB . 16499 1 287 . 1 1 59 59 SER N N 15 114.351 . . 1 . . . . 58 S N . 16499 1 288 . 1 1 60 60 GLU H H 1 8.213 . . 1 . . . . 59 E H . 16499 1 289 . 1 1 60 60 GLU C C 13 176.158 . . 1 . . . . 59 E C . 16499 1 290 . 1 1 60 60 GLU CA C 13 56.441 . . 1 . . . . 59 E CA . 16499 1 291 . 1 1 60 60 GLU CB C 13 28.785 . . 1 . . . . 59 E CB . 16499 1 292 . 1 1 60 60 GLU N N 15 121.686 . . 1 . . . . 59 E N . 16499 1 293 . 1 1 61 61 ASP H H 1 8.358 . . 1 . . . . 60 D H . 16499 1 294 . 1 1 61 61 ASP C C 13 175.472 . . 1 . . . . 60 D C . 16499 1 295 . 1 1 61 61 ASP CA C 13 53.543 . . 1 . . . . 60 D CA . 16499 1 296 . 1 1 61 61 ASP CB C 13 38.483 . . 1 . . . . 60 D CB . 16499 1 297 . 1 1 61 61 ASP N N 15 119.621 . . 1 . . . . 60 D N . 16499 1 298 . 1 1 62 62 LEU H H 1 8.093 . . 1 . . . . 61 L H . 16499 1 299 . 1 1 62 62 LEU C C 13 177.543 . . 1 . . . . 61 L C . 16499 1 300 . 1 1 62 62 LEU CA C 13 55.651 . . 1 . . . . 61 L CA . 16499 1 301 . 1 1 62 62 LEU CB C 13 42.28 . . 1 . . . . 61 L CB . 16499 1 302 . 1 1 62 62 LEU N N 15 122.547 . . 1 . . . . 61 L N . 16499 1 303 . 1 1 63 63 LYS H H 1 8.119 . . 1 . . . . 62 K H . 16499 1 304 . 1 1 63 63 LYS C C 13 176.66 . . 1 . . . . 62 K C . 16499 1 305 . 1 1 63 63 LYS CA C 13 56.391 . . 1 . . . . 62 K CA . 16499 1 306 . 1 1 63 63 LYS CB C 13 32.873 . . 1 . . . . 62 K CB . 16499 1 307 . 1 1 63 63 LYS N N 15 121.102 . . 1 . . . . 62 K N . 16499 1 308 . 1 1 64 64 LYS H H 1 8.157 . . 1 . . . . 63 K H . 16499 1 309 . 1 1 64 64 LYS C C 13 176.402 . . 1 . . . . 63 K C . 16499 1 310 . 1 1 64 64 LYS CA C 13 56.453 . . 1 . . . . 63 K CA . 16499 1 311 . 1 1 64 64 LYS CB C 13 33.102 . . 1 . . . . 63 K CB . 16499 1 312 . 1 1 64 64 LYS N N 15 121.731 . . 1 . . . . 63 K N . 16499 1 313 . 1 1 65 65 HIS H H 1 8.519 . . 1 . . . . 64 H H . 16499 1 314 . 1 1 65 65 HIS C C 13 174.743 . . 1 . . . . 64 H C . 16499 1 315 . 1 1 65 65 HIS CA C 13 55.353 . . 1 . . . . 64 H CA . 16499 1 316 . 1 1 65 65 HIS CB C 13 29.254 . . 1 . . . . 64 H CB . 16499 1 317 . 1 1 65 65 HIS N N 15 119.538 . . 1 . . . . 64 H N . 16499 1 318 . 1 1 66 66 GLY H H 1 8.458 . . 1 . . . . 65 G H . 16499 1 319 . 1 1 66 66 GLY C C 13 173.816 . . 1 . . . . 65 G C . 16499 1 320 . 1 1 66 66 GLY CA C 13 45.241 . . 1 . . . . 65 G CA . 16499 1 321 . 1 1 66 66 GLY N N 15 110.378 . . 1 . . . . 65 G N . 16499 1 322 . 1 1 67 67 VAL H H 1 8.11 . . 1 . . . . 66 V H . 16499 1 323 . 1 1 67 67 VAL C C 13 176.326 . . 1 . . . . 66 V C . 16499 1 324 . 1 1 67 67 VAL CA C 13 62.219 . . 1 . . . . 66 V CA . 16499 1 325 . 1 1 67 67 VAL CB C 13 33.091 . . 1 . . . . 66 V CB . 16499 1 326 . 1 1 67 67 VAL N N 15 119.456 . . 1 . . . . 66 V N . 16499 1 327 . 1 1 68 68 THR H H 1 8.359 . . 1 . . . . 67 T H . 16499 1 328 . 1 1 68 68 THR C C 13 174.221 . . 1 . . . . 67 T C . 16499 1 329 . 1 1 68 68 THR CA C 13 62.149 . . 1 . . . . 67 T CA . 16499 1 330 . 1 1 68 68 THR CB C 13 69.879 . . 1 . . . . 67 T CB . 16499 1 331 . 1 1 68 68 THR N N 15 119.648 . . 1 . . . . 67 T N . 16499 1 332 . 1 1 69 69 VAL H H 1 8.304 . . 1 . . . . 68 V H . 16499 1 333 . 1 1 69 69 VAL C C 13 175.775 . . 1 . . . . 68 V C . 16499 1 334 . 1 1 69 69 VAL CA C 13 62.249 . . 1 . . . . 68 V CA . 16499 1 335 . 1 1 69 69 VAL CB C 13 32.893 . . 1 . . . . 68 V CB . 16499 1 336 . 1 1 69 69 VAL N N 15 124.109 . . 1 . . . . 68 V N . 16499 1 337 . 1 1 70 70 LEU H H 1 8.4 . . 1 . . . . 69 L H . 16499 1 338 . 1 1 70 70 LEU C C 13 177.474 . . 1 . . . . 69 L C . 16499 1 339 . 1 1 70 70 LEU CA C 13 55.207 . . 1 . . . . 69 L CA . 16499 1 340 . 1 1 70 70 LEU CB C 13 42.507 . . 1 . . . . 69 L CB . 16499 1 341 . 1 1 70 70 LEU N N 15 126.33 . . 1 . . . . 69 L N . 16499 1 342 . 1 1 71 71 THR H H 1 8.093 . . 1 . . . . 70 T H . 16499 1 343 . 1 1 71 71 THR C C 13 174.343 . . 1 . . . . 70 T C . 16499 1 344 . 1 1 71 71 THR CA C 13 61.783 . . 1 . . . . 70 T CA . 16499 1 345 . 1 1 71 71 THR CB C 13 69.975 . . 1 . . . . 70 T CB . 16499 1 346 . 1 1 71 71 THR N N 15 115.115 . . 1 . . . . 70 T N . 16499 1 347 . 1 1 72 72 ALA H H 1 8.34 . . 1 . . . . 71 A H . 16499 1 348 . 1 1 72 72 ALA C C 13 177.729 . . 1 . . . . 71 A C . 16499 1 349 . 1 1 72 72 ALA CA C 13 52.698 . . 1 . . . . 71 A CA . 16499 1 350 . 1 1 72 72 ALA CB C 13 19.189 . . 1 . . . . 71 A CB . 16499 1 351 . 1 1 72 72 ALA N N 15 126.252 . . 1 . . . . 71 A N . 16499 1 352 . 1 1 73 73 LEU H H 1 8.178 . . 1 . . . . 72 L H . 16499 1 353 . 1 1 73 73 LEU C C 13 178.018 . . 1 . . . . 72 L C . 16499 1 354 . 1 1 73 73 LEU CA C 13 55.537 . . 1 . . . . 72 L CA . 16499 1 355 . 1 1 73 73 LEU CB C 13 42.314 . . 1 . . . . 72 L CB . 16499 1 356 . 1 1 73 73 LEU N N 15 121.132 . . 1 . . . . 72 L N . 16499 1 357 . 1 1 74 74 GLY H H 1 8.312 . . 1 . . . . 73 G H . 16499 1 358 . 1 1 74 74 GLY C C 13 173.777 . . 1 . . . . 73 G C . 16499 1 359 . 1 1 74 74 GLY CA C 13 45.346 . . 1 . . . . 73 G CA . 16499 1 360 . 1 1 74 74 GLY N N 15 109.255 . . 1 . . . . 73 G N . 16499 1 361 . 1 1 75 75 ALA H H 1 7.995 . . 1 . . . . 74 A H . 16499 1 362 . 1 1 75 75 ALA C C 13 177.5 . . 1 . . . . 74 A C . 16499 1 363 . 1 1 75 75 ALA CA C 13 52.386 . . 1 . . . . 74 A CA . 16499 1 364 . 1 1 75 75 ALA CB C 13 19.48 . . 1 . . . . 74 A CB . 16499 1 365 . 1 1 75 75 ALA N N 15 123.421 . . 1 . . . . 74 A N . 16499 1 366 . 1 1 76 76 ILE H H 1 8.091 . . 1 . . . . 75 I H . 16499 1 367 . 1 1 76 76 ILE C C 13 176.075 . . 1 . . . . 75 I C . 16499 1 368 . 1 1 76 76 ILE CA C 13 61.084 . . 1 . . . . 75 I CA . 16499 1 369 . 1 1 76 76 ILE CB C 13 38.68 . . 1 . . . . 75 I CB . 16499 1 370 . 1 1 76 76 ILE N N 15 120.157 . . 1 . . . . 75 I N . 16499 1 371 . 1 1 77 77 LEU H H 1 8.293 . . 1 . . . . 76 L H . 16499 1 372 . 1 1 77 77 LEU C C 13 176.772 . . 1 . . . . 76 L C . 16499 1 373 . 1 1 77 77 LEU CA C 13 54.969 . . 1 . . . . 76 L CA . 16499 1 374 . 1 1 77 77 LEU CB C 13 42.415 . . 1 . . . . 76 L CB . 16499 1 375 . 1 1 77 77 LEU N N 15 126.922 . . 1 . . . . 76 L N . 16499 1 376 . 1 1 78 78 LYS H H 1 8.307 . . 1 . . . . 77 K H . 16499 1 377 . 1 1 78 78 LYS CA C 13 55.606 . . 1 . . . . 77 K CA . 16499 1 378 . 1 1 78 78 LYS CB C 13 32.946 . . 1 . . . . 77 K CB . 16499 1 379 . 1 1 78 78 LYS N N 15 123.972 . . 1 . . . . 77 K N . 16499 1 stop_ save_