################################### # 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 50381 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'VSP partial backbone assignment' _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 2 '3D HNCA' . . . 50381 1 3 '3D HN(CO)CA' . . . 50381 1 4 '3D HN(CA)CO' . . . 50381 1 5 '3D HNCO' . . . 50381 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 $software_3 . . 50381 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 2 2 ALA C C 13 174.180 0.000 . 1 . . . . . 2 A C . 50381 1 2 . 1 . 1 2 2 ALA CA C 13 50.866 0.000 . 1 . . . . . 2 A CA . 50381 1 3 . 1 . 1 3 3 SER H H 1 8.247 0.000 . 1 . . . . . 3 S H . 50381 1 4 . 1 . 1 3 3 SER C C 13 174.275 0.000 . 1 . . . . . 3 S C . 50381 1 5 . 1 . 1 3 3 SER CA C 13 52.879 0.000 . 1 . . . . . 3 S CA . 50381 1 6 . 1 . 1 3 3 SER N N 15 110.655 0.000 . 1 . . . . . 3 S N . 50381 1 7 . 1 . 1 4 4 SER H H 1 9.080 0.000 . 1 . . . . . 4 S H . 50381 1 8 . 1 . 1 4 4 SER CA C 13 52.060 0.000 . 1 . . . . . 4 S CA . 50381 1 9 . 1 . 1 4 4 SER N N 15 118.222 0.000 . 1 . . . . . 4 S N . 50381 1 10 . 1 . 1 15 15 TYR CA C 13 59.685 0.000 . 1 . . . . . 15 Y CA . 50381 1 11 . 1 . 1 16 16 ARG H H 1 7.969 0.000 . 1 . . . . . 16 R H . 50381 1 12 . 1 . 1 16 16 ARG CA C 13 51.468 0.000 . 1 . . . . . 16 R CA . 50381 1 13 . 1 . 1 16 16 ARG N N 15 128.571 0.000 . 1 . . . . . 16 R N . 50381 1 14 . 1 . 1 17 17 LYS H H 1 8.601 0.000 . 1 . . . . . 17 K H . 50381 1 15 . 1 . 1 17 17 LYS CA C 13 57.291 0.000 . 1 . . . . . 17 K CA . 50381 1 16 . 1 . 1 17 17 LYS N N 15 126.238 0.000 . 1 . . . . . 17 K N . 50381 1 17 . 1 . 1 18 18 ASP H H 1 8.497 0.000 . 1 . . . . . 18 D H . 50381 1 18 . 1 . 1 18 18 ASP C C 13 176.306 0.000 . 1 . . . . . 18 D C . 50381 1 19 . 1 . 1 18 18 ASP CA C 13 51.021 0.000 . 1 . . . . . 18 D CA . 50381 1 20 . 1 . 1 18 18 ASP N N 15 122.885 0.000 . 1 . . . . . 18 D N . 50381 1 21 . 1 . 1 19 19 GLY H H 1 7.174 0.000 . 1 . . . . . 19 G H . 50381 1 22 . 1 . 1 19 19 GLY CA C 13 42.141 0.000 . 1 . . . . . 19 G CA . 50381 1 23 . 1 . 1 19 19 GLY N N 15 104.285 0.000 . 1 . . . . . 19 G N . 50381 1 24 . 1 . 1 20 20 PHE H H 1 7.831 0.000 . 1 . . . . . 20 F H . 50381 1 25 . 1 . 1 20 20 PHE N N 15 120.601 0.000 . 1 . . . . . 20 F N . 50381 1 26 . 1 . 1 27 27 VAL C C 13 175.574 0.000 . 1 . . . . . 27 V C . 50381 1 27 . 1 . 1 27 27 VAL CA C 13 58.986 0.000 . 1 . . . . . 27 V CA . 50381 1 28 . 1 . 1 28 28 THR H H 1 9.196 0.000 . 1 . . . . . 28 T H . 50381 1 29 . 1 . 1 28 28 THR CA C 13 55.236 0.000 . 1 . . . . . 28 T CA . 50381 1 30 . 1 . 1 28 28 THR N N 15 119.567 0.000 . 1 . . . . . 28 T N . 50381 1 31 . 1 . 1 29 29 ASP H H 1 9.214 0.000 . 1 . . . . . 29 D H . 50381 1 32 . 1 . 1 29 29 ASP CA C 13 52.167 0.000 . 1 . . . . . 29 D CA . 50381 1 33 . 1 . 1 29 29 ASP N N 15 126.086 0.000 . 1 . . . . . 29 D N . 50381 1 34 . 1 . 1 30 30 HIS H H 1 7.397 0.000 . 1 . . . . . 30 H H . 50381 1 35 . 1 . 1 30 30 HIS C C 13 173.299 0.000 . 1 . . . . . 30 H C . 50381 1 36 . 1 . 1 30 30 HIS CA C 13 50.522 0.000 . 1 . . . . . 30 H CA . 50381 1 37 . 1 . 1 30 30 HIS N N 15 120.488 0.000 . 1 . . . . . 30 H N . 50381 1 38 . 1 . 1 31 31 VAL H H 1 7.015 0.000 . 1 . . . . . 31 V H . 50381 1 39 . 1 . 1 31 31 VAL CA C 13 56.794 0.000 . 1 . . . . . 31 V CA . 50381 1 40 . 1 . 1 31 31 VAL N N 15 117.363 0.000 . 1 . . . . . 31 V N . 50381 1 41 . 1 . 1 32 32 ILE H H 1 8.023 0.000 . 1 . . . . . 32 I H . 50381 1 42 . 1 . 1 32 32 ILE CA C 13 63.468 0.000 . 1 . . . . . 32 I CA . 50381 1 43 . 1 . 1 32 32 ILE N N 15 122.201 0.000 . 1 . . . . . 32 I N . 50381 1 44 . 1 . 1 73 73 ARG C C 13 177.303 0.000 . 1 . . . . . 73 R C . 50381 1 45 . 1 . 1 73 73 ARG CA C 13 53.216 0.000 . 1 . . . . . 73 R CA . 50381 1 46 . 1 . 1 74 74 GLY H H 1 7.630 0.000 . 1 . . . . . 74 G H . 50381 1 47 . 1 . 1 74 74 GLY C C 13 174.961 0.000 . 1 . . . . . 74 G C . 50381 1 48 . 1 . 1 74 74 GLY CA C 13 44.423 0.000 . 1 . . . . . 74 G CA . 50381 1 49 . 1 . 1 74 74 GLY N N 15 110.377 0.000 . 1 . . . . . 74 G N . 50381 1 50 . 1 . 1 75 75 TYR H H 1 7.439 0.000 . 1 . . . . . 75 Y H . 50381 1 51 . 1 . 1 75 75 TYR CA C 13 54.760 0.000 . 1 . . . . . 75 Y CA . 50381 1 52 . 1 . 1 75 75 TYR N N 15 120.047 0.000 . 1 . . . . . 75 Y N . 50381 1 53 . 1 . 1 76 76 ASP H H 1 8.664 0.000 . 1 . . . . . 76 D H . 50381 1 54 . 1 . 1 76 76 ASP CA C 13 50.673 0.000 . 1 . . . . . 76 D CA . 50381 1 55 . 1 . 1 76 76 ASP N N 15 121.563 0.000 . 1 . . . . . 76 D N . 50381 1 56 . 1 . 1 115 115 PRO CA C 13 60.843 0.000 . 1 . . . . . 115 P CA . 50381 1 57 . 1 . 1 116 116 ASP H H 1 8.763 0.000 . 1 . . . . . 116 D H . 50381 1 58 . 1 . 1 116 116 ASP C C 13 176.485 0.000 . 1 . . . . . 116 D C . 50381 1 59 . 1 . 1 116 116 ASP CA C 13 50.582 0.000 . 1 . . . . . 116 D CA . 50381 1 60 . 1 . 1 116 116 ASP N N 15 117.840 0.000 . 1 . . . . . 116 D N . 50381 1 61 . 1 . 1 117 117 HIS H H 1 7.523 0.000 . 1 . . . . . 117 H H . 50381 1 62 . 1 . 1 117 117 HIS CA C 13 51.579 0.000 . 1 . . . . . 117 H CA . 50381 1 63 . 1 . 1 117 117 HIS N N 15 119.664 0.000 . 1 . . . . . 117 H N . 50381 1 64 . 1 . 1 118 118 VAL H H 1 8.616 0.000 . 1 . . . . . 118 V H . 50381 1 65 . 1 . 1 118 118 VAL CA C 13 55.859 0.000 . 1 . . . . . 118 V CA . 50381 1 66 . 1 . 1 118 118 VAL N N 15 111.303 0.000 . 1 . . . . . 118 V N . 50381 1 67 . 1 . 1 119 119 ILE CA C 13 57.454 0.000 . 1 . . . . . 119 I CA . 50381 1 68 . 1 . 1 120 120 ALA H H 1 8.822 0.000 . 1 . . . . . 120 A H . 50381 1 69 . 1 . 1 120 120 ALA C C 13 174.848 0.000 . 1 . . . . . 120 A C . 50381 1 70 . 1 . 1 120 120 ALA CA C 13 50.645 0.000 . 1 . . . . . 120 A CA . 50381 1 71 . 1 . 1 120 120 ALA N N 15 131.482 0.000 . 1 . . . . . 120 A N . 50381 1 72 . 1 . 1 121 121 ILE H H 1 9.163 0.000 . 1 . . . . . 121 I H . 50381 1 73 . 1 . 1 121 121 ILE C C 13 176.654 0.000 . 1 . . . . . 121 I C . 50381 1 74 . 1 . 1 121 121 ILE CA C 13 53.365 0.000 . 1 . . . . . 121 I CA . 50381 1 75 . 1 . 1 121 121 ILE N N 15 123.018 0.000 . 1 . . . . . 121 I N . 50381 1 76 . 1 . 1 122 122 HIS H H 1 7.514 0.000 . 1 . . . . . 122 H H . 50381 1 77 . 1 . 1 122 122 HIS C C 13 175.993 0.000 . 1 . . . . . 122 H C . 50381 1 78 . 1 . 1 122 122 HIS CA C 13 50.272 0.000 . 1 . . . . . 122 H CA . 50381 1 79 . 1 . 1 122 122 HIS N N 15 116.826 0.000 . 1 . . . . . 122 H N . 50381 1 80 . 1 . 1 133 133 LEU H H 1 7.248 0.000 . 1 . . . . . 133 L H . 50381 1 81 . 1 . 1 133 133 LEU C C 13 171.900 0.000 . 1 . . . . . 133 L C . 50381 1 82 . 1 . 1 133 133 LEU CA C 13 54.067 0.000 . 1 . . . . . 133 L CA . 50381 1 83 . 1 . 1 133 133 LEU N N 15 109.773 0.000 . 1 . . . . . 133 L N . 50381 1 84 . 1 . 1 136 136 SER H H 1 8.796 0.000 . 1 . . . . . 136 S H . 50381 1 85 . 1 . 1 136 136 SER C C 13 173.693 0.000 . 1 . . . . . 136 S C . 50381 1 86 . 1 . 1 136 136 SER CA C 13 52.511 0.000 . 1 . . . . . 136 S CA . 50381 1 87 . 1 . 1 136 136 SER N N 15 126.447 0.000 . 1 . . . . . 136 S N . 50381 1 88 . 1 . 1 137 137 TRP H H 1 8.764 0.000 . 1 . . . . . 137 W H . 50381 1 89 . 1 . 1 137 137 TRP CA C 13 52.602 0.000 . 1 . . . . . 137 W CA . 50381 1 90 . 1 . 1 137 137 TRP N N 15 126.507 0.000 . 1 . . . . . 137 W N . 50381 1 91 . 1 . 1 139 139 LEU CA C 13 58.578 0.000 . 1 . . . . . 139 L CA . 50381 1 92 . 1 . 1 140 140 GLU H H 1 9.245 0.000 . 1 . . . . . 140 E H . 50381 1 93 . 1 . 1 140 140 GLU CA C 13 56.515 0.000 . 1 . . . . . 140 E CA . 50381 1 94 . 1 . 1 140 140 GLU N N 15 129.710 0.000 . 1 . . . . . 140 E N . 50381 1 95 . 1 . 1 141 141 ASP H H 1 9.244 0.000 . 1 . . . . . 141 D H . 50381 1 96 . 1 . 1 141 141 ASP CA C 13 54.069 0.000 . 1 . . . . . 141 D CA . 50381 1 97 . 1 . 1 141 141 ASP N N 15 118.755 0.000 . 1 . . . . . 141 D N . 50381 1 98 . 1 . 1 142 142 GLY H H 1 8.046 0.000 . 1 . . . . . 142 G H . 50381 1 99 . 1 . 1 142 142 GLY CA C 13 40.452 0.000 . 1 . . . . . 142 G CA . 50381 1 100 . 1 . 1 142 142 GLY N N 15 111.500 0.000 . 1 . . . . . 142 G N . 50381 1 101 . 1 . 1 189 189 TYR H H 1 7.240 0.000 . 1 . . . . . 189 Y H . 50381 1 102 . 1 . 1 189 189 TYR CA C 13 54.521 0.000 . 1 . . . . . 189 Y CA . 50381 1 103 . 1 . 1 189 189 TYR N N 15 116.870 0.000 . 1 . . . . . 189 Y N . 50381 1 104 . 1 . 1 190 190 GLY H H 1 8.127 0.000 . 1 . . . . . 190 G H . 50381 1 105 . 1 . 1 190 190 GLY C C 13 175.731 0.000 . 1 . . . . . 190 G C . 50381 1 106 . 1 . 1 190 190 GLY CA C 13 44.054 0.000 . 1 . . . . . 190 G CA . 50381 1 107 . 1 . 1 190 190 GLY N N 15 110.878 0.000 . 1 . . . . . 190 G N . 50381 1 108 . 1 . 1 191 191 GLY H H 1 8.303 0.000 . 1 . . . . . 191 G H . 50381 1 109 . 1 . 1 191 191 GLY C C 13 172.511 0.000 . 1 . . . . . 191 G C . 50381 1 110 . 1 . 1 191 191 GLY CA C 13 42.184 0.000 . 1 . . . . . 191 G CA . 50381 1 111 . 1 . 1 191 191 GLY N N 15 105.559 0.000 . 1 . . . . . 191 G N . 50381 1 112 . 1 . 1 192 192 GLN H H 1 7.173 0.000 . 1 . . . . . 192 Q H . 50381 1 113 . 1 . 1 192 192 GLN C C 13 173.054 0.000 . 1 . . . . . 192 Q C . 50381 1 114 . 1 . 1 192 192 GLN CA C 13 50.128 0.000 . 1 . . . . . 192 Q CA . 50381 1 115 . 1 . 1 192 192 GLN N N 15 119.067 0.000 . 1 . . . . . 192 Q N . 50381 1 116 . 1 . 1 193 193 LEU H H 1 7.870 0.000 . 1 . . . . . 193 L H . 50381 1 117 . 1 . 1 193 193 LEU CA C 13 56.285 0.000 . 1 . . . . . 193 L CA . 50381 1 118 . 1 . 1 193 193 LEU N N 15 118.608 0.000 . 1 . . . . . 193 L N . 50381 1 119 . 1 . 1 206 206 ILE C C 13 175.922 0.000 . 1 . . . . . 206 I C . 50381 1 120 . 1 . 1 206 206 ILE CA C 13 60.742 0.000 . 1 . . . . . 206 I CA . 50381 1 121 . 1 . 1 207 207 THR H H 1 7.061 0.000 . 1 . . . . . 207 T H . 50381 1 122 . 1 . 1 207 207 THR C C 13 172.198 0.000 . 1 . . . . . 207 T C . 50381 1 123 . 1 . 1 207 207 THR CA C 13 57.274 0.000 . 1 . . . . . 207 T CA . 50381 1 124 . 1 . 1 207 207 THR N N 15 114.651 0.000 . 1 . . . . . 207 T N . 50381 1 125 . 1 . 1 208 208 ALA H H 1 8.335 0.000 . 1 . . . . . 208 A H . 50381 1 126 . 1 . 1 208 208 ALA C C 13 175.969 0.000 . 1 . . . . . 208 A C . 50381 1 127 . 1 . 1 208 208 ALA CA C 13 49.263 0.000 . 1 . . . . . 208 A CA . 50381 1 128 . 1 . 1 208 208 ALA N N 15 119.981 0.000 . 1 . . . . . 208 A N . 50381 1 129 . 1 . 1 209 209 ILE H H 1 6.724 0.000 . 1 . . . . . 209 I H . 50381 1 130 . 1 . 1 209 209 ILE C C 13 176.003 0.000 . 1 . . . . . 209 I C . 50381 1 131 . 1 . 1 209 209 ILE CA C 13 55.211 0.000 . 1 . . . . . 209 I CA . 50381 1 132 . 1 . 1 209 209 ILE N N 15 117.818 0.000 . 1 . . . . . 209 I N . 50381 1 133 . 1 . 1 210 210 GLN H H 1 9.761 0.000 . 1 . . . . . 210 Q H . 50381 1 134 . 1 . 1 210 210 GLN C C 13 177.882 0.000 . 1 . . . . . 210 Q C . 50381 1 135 . 1 . 1 210 210 GLN CA C 13 55.880 0.000 . 1 . . . . . 210 Q CA . 50381 1 136 . 1 . 1 210 210 GLN N N 15 125.883 0.000 . 1 . . . . . 210 Q N . 50381 1 137 . 1 . 1 211 211 GLY H H 1 8.153 0.000 . 1 . . . . . 211 G H . 50381 1 138 . 1 . 1 211 211 GLY C C 13 173.148 0.000 . 1 . . . . . 211 G C . 50381 1 139 . 1 . 1 211 211 GLY CA C 13 42.021 0.000 . 1 . . . . . 211 G CA . 50381 1 140 . 1 . 1 211 211 GLY N N 15 113.163 0.000 . 1 . . . . . 211 G N . 50381 1 141 . 1 . 1 212 212 VAL H H 1 8.258 0.000 . 1 . . . . . 212 V H . 50381 1 142 . 1 . 1 212 212 VAL C C 13 176.456 0.000 . 1 . . . . . 212 V C . 50381 1 143 . 1 . 1 212 212 VAL CA C 13 58.548 0.000 . 1 . . . . . 212 V CA . 50381 1 144 . 1 . 1 212 212 VAL N N 15 123.174 0.000 . 1 . . . . . 212 V N . 50381 1 145 . 1 . 1 213 213 GLY H H 1 8.667 0.000 . 1 . . . . . 213 G H . 50381 1 146 . 1 . 1 213 213 GLY CA C 13 42.704 0.000 . 1 . . . . . 213 G CA . 50381 1 147 . 1 . 1 213 213 GLY N N 15 118.622 0.000 . 1 . . . . . 213 G N . 50381 1 148 . 1 . 1 214 214 ARG H H 1 8.673 0.000 . 1 . . . . . 214 R H . 50381 1 149 . 1 . 1 214 214 ARG C C 13 176.459 0.000 . 1 . . . . . 214 R C . 50381 1 150 . 1 . 1 214 214 ARG CA C 13 49.771 0.000 . 1 . . . . . 214 R CA . 50381 1 151 . 1 . 1 214 214 ARG N N 15 127.615 0.000 . 1 . . . . . 214 R N . 50381 1 152 . 1 . 1 215 215 GLY H H 1 7.478 0.000 . 1 . . . . . 215 G H . 50381 1 153 . 1 . 1 215 215 GLY CA C 13 42.775 0.000 . 1 . . . . . 215 G CA . 50381 1 154 . 1 . 1 215 215 GLY N N 15 113.399 0.000 . 1 . . . . . 215 G N . 50381 1 155 . 1 . 1 216 216 ASN H H 1 6.585 0.000 . 1 . . . . . 216 N H . 50381 1 156 . 1 . 1 216 216 ASN CA C 13 48.460 0.000 . 1 . . . . . 216 N CA . 50381 1 157 . 1 . 1 216 216 ASN N N 15 111.443 0.000 . 1 . . . . . 216 N N . 50381 1 158 . 1 . 1 217 217 GLY H H 1 8.465 0.000 . 1 . . . . . 217 G H . 50381 1 159 . 1 . 1 217 217 GLY C C 13 173.403 0.000 . 1 . . . . . 217 G C . 50381 1 160 . 1 . 1 217 217 GLY CA C 13 41.888 0.000 . 1 . . . . . 217 G CA . 50381 1 161 . 1 . 1 217 217 GLY N N 15 112.796 0.000 . 1 . . . . . 217 G N . 50381 1 162 . 1 . 1 218 218 SER H H 1 8.546 0.000 . 1 . . . . . 218 S H . 50381 1 163 . 1 . 1 218 218 SER CA C 13 52.945 0.000 . 1 . . . . . 218 S CA . 50381 1 164 . 1 . 1 218 218 SER N N 15 122.785 0.000 . 1 . . . . . 218 S N . 50381 1 165 . 1 . 1 219 219 ASP H H 1 7.744 0.000 . 1 . . . . . 219 D H . 50381 1 166 . 1 . 1 219 219 ASP CA C 13 52.567 0.000 . 1 . . . . . 219 D CA . 50381 1 167 . 1 . 1 219 219 ASP N N 15 118.452 0.000 . 1 . . . . . 219 D N . 50381 1 168 . 1 . 1 248 248 ALA H H 1 8.157 0.000 . 1 . . . . . 248 A H . 50381 1 169 . 1 . 1 248 248 ALA C C 13 180.047 0.000 . 1 . . . . . 248 A C . 50381 1 170 . 1 . 1 248 248 ALA CA C 13 50.698 0.000 . 1 . . . . . 248 A CA . 50381 1 171 . 1 . 1 248 248 ALA N N 15 128.785 0.000 . 1 . . . . . 248 A N . 50381 1 172 . 1 . 1 249 249 THR H H 1 8.026 0.000 . 1 . . . . . 249 T H . 50381 1 173 . 1 . 1 249 249 THR C C 13 175.585 0.000 . 1 . . . . . 249 T C . 50381 1 174 . 1 . 1 249 249 THR CA C 13 62.591 0.000 . 1 . . . . . 249 T CA . 50381 1 175 . 1 . 1 249 249 THR N N 15 115.554 0.000 . 1 . . . . . 249 T N . 50381 1 176 . 1 . 1 250 250 ASP H H 1 7.601 0.000 . 1 . . . . . 250 D H . 50381 1 177 . 1 . 1 250 250 ASP C C 13 175.272 0.000 . 1 . . . . . 250 D C . 50381 1 178 . 1 . 1 250 250 ASP CA C 13 50.894 0.000 . 1 . . . . . 250 D CA . 50381 1 179 . 1 . 1 250 250 ASP N N 15 120.632 0.000 . 1 . . . . . 250 D N . 50381 1 180 . 1 . 1 251 251 ASP H H 1 7.647 0.000 . 1 . . . . . 251 D H . 50381 1 181 . 1 . 1 251 251 ASP C C 13 174.583 0.000 . 1 . . . . . 251 D C . 50381 1 182 . 1 . 1 251 251 ASP CA C 13 51.254 0.000 . 1 . . . . . 251 D CA . 50381 1 183 . 1 . 1 251 251 ASP N N 15 120.800 0.000 . 1 . . . . . 251 D N . 50381 1 184 . 1 . 1 252 252 CYS H H 1 7.924 0.000 . 1 . . . . . 252 C H . 50381 1 185 . 1 . 1 252 252 CYS C C 13 173.067 0.000 . 1 . . . . . 252 C C . 50381 1 186 . 1 . 1 252 252 CYS CA C 13 52.589 0.000 . 1 . . . . . 252 C CA . 50381 1 187 . 1 . 1 252 252 CYS N N 15 113.665 0.000 . 1 . . . . . 252 C N . 50381 1 188 . 1 . 1 253 253 VAL H H 1 8.817 0.000 . 1 . . . . . 253 V H . 50381 1 189 . 1 . 1 253 253 VAL C C 13 173.993 0.000 . 1 . . . . . 253 V C . 50381 1 190 . 1 . 1 253 253 VAL CA C 13 56.446 0.000 . 1 . . . . . 253 V CA . 50381 1 191 . 1 . 1 253 253 VAL N N 15 119.016 0.000 . 1 . . . . . 253 V N . 50381 1 192 . 1 . 1 254 254 THR H H 1 8.715 0.000 . 1 . . . . . 254 T H . 50381 1 193 . 1 . 1 254 254 THR C C 13 173.485 0.000 . 1 . . . . . 254 T C . 50381 1 194 . 1 . 1 254 254 THR CA C 13 57.848 0.000 . 1 . . . . . 254 T CA . 50381 1 195 . 1 . 1 254 254 THR N N 15 120.127 0.000 . 1 . . . . . 254 T N . 50381 1 196 . 1 . 1 255 255 CYS H H 1 9.296 0.000 . 1 . . . . . 255 C H . 50381 1 197 . 1 . 1 255 255 CYS C C 13 174.859 0.000 . 1 . . . . . 255 C C . 50381 1 198 . 1 . 1 255 255 CYS CA C 13 51.869 0.000 . 1 . . . . . 255 C CA . 50381 1 199 . 1 . 1 255 255 CYS N N 15 125.277 0.000 . 1 . . . . . 255 C N . 50381 1 200 . 1 . 1 256 256 GLU H H 1 8.271 0.000 . 1 . . . . . 256 E H . 50381 1 201 . 1 . 1 256 256 GLU C C 13 175.790 0.000 . 1 . . . . . 256 E C . 50381 1 202 . 1 . 1 256 256 GLU CA C 13 53.221 0.000 . 1 . . . . . 256 E CA . 50381 1 203 . 1 . 1 256 256 GLU N N 15 128.774 0.000 . 1 . . . . . 256 E N . 50381 1 204 . 1 . 1 257 257 VAL H H 1 7.731 0.000 . 1 . . . . . 257 V H . 50381 1 205 . 1 . 1 257 257 VAL C C 13 174.721 0.000 . 1 . . . . . 257 V C . 50381 1 206 . 1 . 1 257 257 VAL CA C 13 59.210 0.000 . 1 . . . . . 257 V CA . 50381 1 207 . 1 . 1 257 257 VAL N N 15 127.187 0.000 . 1 . . . . . 257 V N . 50381 1 208 . 1 . 1 258 258 LYS H H 1 7.889 0.000 . 1 . . . . . 258 K H . 50381 1 209 . 1 . 1 258 258 LYS C C 13 173.868 0.000 . 1 . . . . . 258 K C . 50381 1 210 . 1 . 1 258 258 LYS CA C 13 50.853 0.000 . 1 . . . . . 258 K CA . 50381 1 211 . 1 . 1 258 258 LYS N N 15 128.405 0.000 . 1 . . . . . 258 K N . 50381 1 212 . 1 . 1 259 259 ASN H H 1 8.331 0.000 . 1 . . . . . 259 N H . 50381 1 213 . 1 . 1 259 259 ASN C C 13 174.552 0.000 . 1 . . . . . 259 N C . 50381 1 214 . 1 . 1 259 259 ASN CA C 13 50.786 0.000 . 1 . . . . . 259 N CA . 50381 1 215 . 1 . 1 259 259 ASN N N 15 108.565 0.000 . 1 . . . . . 259 N N . 50381 1 216 . 1 . 1 260 260 CYS H H 1 8.047 0.000 . 1 . . . . . 260 C H . 50381 1 217 . 1 . 1 260 260 CYS CA C 13 54.406 0.000 . 1 . . . . . 260 C CA . 50381 1 218 . 1 . 1 260 260 CYS N N 15 120.438 0.000 . 1 . . . . . 260 C N . 50381 1 219 . 1 . 1 264 264 ALA CA C 13 52.588 0.000 . 1 . . . . . 264 A CA . 50381 1 220 . 1 . 1 265 265 GLY H H 1 8.445 0.000 . 1 . . . . . 265 G H . 50381 1 221 . 1 . 1 265 265 GLY C C 13 174.093 0.000 . 1 . . . . . 265 G C . 50381 1 222 . 1 . 1 265 265 GLY CA C 13 42.313 0.000 . 1 . . . . . 265 G CA . 50381 1 223 . 1 . 1 265 265 GLY N N 15 104.524 0.000 . 1 . . . . . 265 G N . 50381 1 224 . 1 . 1 266 266 ASP H H 1 7.880 0.000 . 1 . . . . . 266 D H . 50381 1 225 . 1 . 1 266 266 ASP CA C 13 54.789 0.000 . 1 . . . . . 266 D CA . 50381 1 226 . 1 . 1 266 266 ASP N N 15 119.174 0.000 . 1 . . . . . 266 D N . 50381 1 227 . 1 . 1 267 267 ILE H H 1 8.300 0.000 . 1 . . . . . 267 I H . 50381 1 228 . 1 . 1 267 267 ILE N N 15 123.043 0.000 . 1 . . . . . 267 I N . 50381 1 229 . 1 . 1 271 271 PHE C C 13 175.190 0.000 . 1 . . . . . 271 F C . 50381 1 230 . 1 . 1 271 271 PHE CA C 13 58.864 0.000 . 1 . . . . . 271 F CA . 50381 1 231 . 1 . 1 272 272 MET H H 1 9.767 0.000 . 1 . . . . . 272 M H . 50381 1 232 . 1 . 1 272 272 MET C C 13 176.670 0.000 . 1 . . . . . 272 M C . 50381 1 233 . 1 . 1 272 272 MET CA C 13 49.746 0.000 . 1 . . . . . 272 M CA . 50381 1 234 . 1 . 1 272 272 MET N N 15 118.920 0.000 . 1 . . . . . 272 M N . 50381 1 235 . 1 . 1 273 273 SER H H 1 7.326 0.000 . 1 . . . . . 273 S H . 50381 1 236 . 1 . 1 273 273 SER C C 13 175.888 0.000 . 1 . . . . . 273 S C . 50381 1 237 . 1 . 1 273 273 SER CA C 13 52.017 0.000 . 1 . . . . . 273 S CA . 50381 1 238 . 1 . 1 273 273 SER N N 15 120.107 0.000 . 1 . . . . . 273 S N . 50381 1 239 . 1 . 1 274 274 THR H H 1 7.061 0.000 . 1 . . . . . 274 T H . 50381 1 240 . 1 . 1 274 274 THR C C 13 174.086 0.000 . 1 . . . . . 274 T C . 50381 1 241 . 1 . 1 274 274 THR CA C 13 55.488 0.000 . 1 . . . . . 274 T CA . 50381 1 242 . 1 . 1 274 274 THR N N 15 105.190 0.000 . 1 . . . . . 274 T N . 50381 1 243 . 1 . 1 294 294 SER CA C 13 57.516 0.000 . 1 . . . . . 294 S CA . 50381 1 244 . 1 . 1 295 295 LEU H H 1 7.329 0.000 . 1 . . . . . 295 L H . 50381 1 245 . 1 . 1 295 295 LEU C C 13 176.848 0.000 . 1 . . . . . 295 L C . 50381 1 246 . 1 . 1 295 295 LEU CA C 13 50.456 0.000 . 1 . . . . . 295 L CA . 50381 1 247 . 1 . 1 295 295 LEU N N 15 121.235 0.000 . 1 . . . . . 295 L N . 50381 1 248 . 1 . 1 296 296 VAL H H 1 6.831 0.000 . 1 . . . . . 296 V H . 50381 1 249 . 1 . 1 296 296 VAL C C 13 175.672 0.000 . 1 . . . . . 296 V C . 50381 1 250 . 1 . 1 296 296 VAL CA C 13 59.905 0.000 . 1 . . . . . 296 V CA . 50381 1 251 . 1 . 1 296 296 VAL N N 15 121.366 0.000 . 1 . . . . . 296 V N . 50381 1 252 . 1 . 1 297 297 GLU H H 1 8.729 0.000 . 1 . . . . . 297 E H . 50381 1 253 . 1 . 1 297 297 GLU C C 13 175.842 0.000 . 1 . . . . . 297 E C . 50381 1 254 . 1 . 1 297 297 GLU CA C 13 52.473 0.000 . 1 . . . . . 297 E CA . 50381 1 255 . 1 . 1 297 297 GLU N N 15 128.565 0.000 . 1 . . . . . 297 E N . 50381 1 256 . 1 . 1 298 298 GLY H H 1 8.161 0.000 . 1 . . . . . 298 G H . 50381 1 257 . 1 . 1 298 298 GLY C C 13 173.758 0.000 . 1 . . . . . 298 G C . 50381 1 258 . 1 . 1 298 298 GLY CA C 13 42.423 0.000 . 1 . . . . . 298 G CA . 50381 1 259 . 1 . 1 298 298 GLY N N 15 110.902 0.000 . 1 . . . . . 298 G N . 50381 1 260 . 1 . 1 299 299 ASP H H 1 8.164 0.000 . 1 . . . . . 299 D H . 50381 1 261 . 1 . 1 299 299 ASP C C 13 175.563 0.000 . 1 . . . . . 299 D C . 50381 1 262 . 1 . 1 299 299 ASP CA C 13 50.486 0.000 . 1 . . . . . 299 D CA . 50381 1 263 . 1 . 1 299 299 ASP N N 15 119.356 0.000 . 1 . . . . . 299 D N . 50381 1 264 . 1 . 1 300 300 HIS H H 1 8.541 0.000 . 1 . . . . . 300 H H . 50381 1 265 . 1 . 1 300 300 HIS C C 13 173.525 0.000 . 1 . . . . . 300 H C . 50381 1 266 . 1 . 1 300 300 HIS CA C 13 52.487 0.000 . 1 . . . . . 300 H CA . 50381 1 267 . 1 . 1 300 300 HIS N N 15 116.433 0.000 . 1 . . . . . 300 H N . 50381 1 268 . 1 . 1 301 301 VAL H H 1 8.307 0.000 . 1 . . . . . 301 V H . 50381 1 269 . 1 . 1 301 301 VAL C C 13 172.752 0.000 . 1 . . . . . 301 V C . 50381 1 270 . 1 . 1 301 301 VAL CA C 13 57.930 0.000 . 1 . . . . . 301 V CA . 50381 1 271 . 1 . 1 301 301 VAL N N 15 117.316 0.000 . 1 . . . . . 301 V N . 50381 1 272 . 1 . 1 302 302 THR H H 1 8.560 0.000 . 1 . . . . . 302 T H . 50381 1 273 . 1 . 1 302 302 THR C C 13 173.244 0.000 . 1 . . . . . 302 T C . 50381 1 274 . 1 . 1 302 302 THR CA C 13 58.752 0.000 . 1 . . . . . 302 T CA . 50381 1 275 . 1 . 1 302 302 THR N N 15 124.125 0.000 . 1 . . . . . 302 T N . 50381 1 276 . 1 . 1 303 303 LEU H H 1 8.997 0.000 . 1 . . . . . 303 L H . 50381 1 277 . 1 . 1 303 303 LEU C C 13 175.432 0.000 . 1 . . . . . 303 L C . 50381 1 278 . 1 . 1 303 303 LEU CA C 13 50.256 0.000 . 1 . . . . . 303 L CA . 50381 1 279 . 1 . 1 303 303 LEU N N 15 129.819 0.000 . 1 . . . . . 303 L N . 50381 1 280 . 1 . 1 304 304 LYS H H 1 8.589 0.000 . 1 . . . . . 304 K H . 50381 1 281 . 1 . 1 304 304 LYS C C 13 177.133 0.000 . 1 . . . . . 304 K C . 50381 1 282 . 1 . 1 304 304 LYS CA C 13 52.242 0.000 . 1 . . . . . 304 K CA . 50381 1 283 . 1 . 1 304 304 LYS N N 15 121.585 0.000 . 1 . . . . . 304 K N . 50381 1 284 . 1 . 1 305 305 ARG H H 1 7.858 0.000 . 1 . . . . . 305 R H . 50381 1 285 . 1 . 1 305 305 ARG C C 13 174.054 0.000 . 1 . . . . . 305 R C . 50381 1 286 . 1 . 1 305 305 ARG CA C 13 57.968 0.000 . 1 . . . . . 305 R CA . 50381 1 287 . 1 . 1 305 305 ARG N N 15 120.611 0.000 . 1 . . . . . 305 R N . 50381 1 288 . 1 . 1 306 306 GLU H H 1 9.183 0.000 . 1 . . . . . 306 E H . 50381 1 289 . 1 . 1 306 306 GLU C C 13 175.394 0.000 . 1 . . . . . 306 E C . 50381 1 290 . 1 . 1 306 306 GLU CA C 13 57.223 0.000 . 1 . . . . . 306 E CA . 50381 1 291 . 1 . 1 306 306 GLU N N 15 128.975 0.000 . 1 . . . . . 306 E N . 50381 1 292 . 1 . 1 307 307 GLU H H 1 7.889 0.000 . 1 . . . . . 307 E H . 50381 1 293 . 1 . 1 307 307 GLU CA C 13 57.200 0.000 . 1 . . . . . 307 E CA . 50381 1 294 . 1 . 1 307 307 GLU N N 15 117.814 0.000 . 1 . . . . . 307 E N . 50381 1 295 . 1 . 1 311 311 PRO C C 13 175.178 0.000 . 1 . . . . . 311 P C . 50381 1 296 . 1 . 1 311 311 PRO CA C 13 59.561 0.000 . 1 . . . . . 311 P CA . 50381 1 297 . 1 . 1 312 312 HIS H H 1 7.456 0.000 . 1 . . . . . 312 H H . 50381 1 298 . 1 . 1 312 312 HIS CA C 13 52.369 0.000 . 1 . . . . . 312 H CA . 50381 1 299 . 1 . 1 312 312 HIS N N 15 119.498 0.000 . 1 . . . . . 312 H N . 50381 1 300 . 1 . 1 313 313 LYS H H 1 7.352 0.000 . 1 . . . . . 313 K H . 50381 1 301 . 1 . 1 313 313 LYS C C 13 174.508 0.000 . 1 . . . . . 313 K C . 50381 1 302 . 1 . 1 313 313 LYS CA C 13 52.145 0.000 . 1 . . . . . 313 K CA . 50381 1 303 . 1 . 1 313 313 LYS N N 15 126.546 0.000 . 1 . . . . . 313 K N . 50381 1 304 . 1 . 1 314 314 LYS H H 1 8.580 0.000 . 1 . . . . . 314 K H . 50381 1 305 . 1 . 1 314 314 LYS CA C 13 51.924 0.000 . 1 . . . . . 314 K CA . 50381 1 306 . 1 . 1 314 314 LYS N N 15 126.346 0.000 . 1 . . . . . 314 K N . 50381 1 307 . 1 . 1 315 315 LYS H H 1 8.350 0.000 . 1 . . . . . 315 K H . 50381 1 308 . 1 . 1 315 315 LYS N N 15 116.566 0.000 . 1 . . . . . 315 K N . 50381 1 309 . 1 . 1 325 325 THR C C 13 174.722 0.000 . 1 . . . . . 325 T C . 50381 1 310 . 1 . 1 325 325 THR CA C 13 59.257 0.000 . 1 . . . . . 325 T CA . 50381 1 311 . 1 . 1 326 326 VAL H H 1 8.010 0.000 . 1 . . . . . 326 V H . 50381 1 312 . 1 . 1 326 326 VAL CA C 13 62.180 0.000 . 1 . . . . . 326 V CA . 50381 1 313 . 1 . 1 326 326 VAL N N 15 116.836 0.000 . 1 . . . . . 326 V N . 50381 1 314 . 1 . 1 327 327 LYS H H 1 8.381 0.000 . 1 . . . . . 327 K H . 50381 1 315 . 1 . 1 327 327 LYS CA C 13 56.281 0.000 . 1 . . . . . 327 K CA . 50381 1 316 . 1 . 1 327 327 LYS N N 15 122.258 0.000 . 1 . . . . . 327 K N . 50381 1 317 . 1 . 1 329 329 THR H H 1 7.429 0.000 . 1 . . . . . 329 T H . 50381 1 318 . 1 . 1 329 329 THR C C 13 173.707 0.000 . 1 . . . . . 329 T C . 50381 1 319 . 1 . 1 329 329 THR CA C 13 57.982 0.000 . 1 . . . . . 329 T CA . 50381 1 320 . 1 . 1 329 329 THR N N 15 124.626 0.000 . 1 . . . . . 329 T N . 50381 1 321 . 1 . 1 330 330 PHE H H 1 8.421 0.000 . 1 . . . . . 330 F H . 50381 1 322 . 1 . 1 330 330 PHE C C 13 176.065 0.000 . 1 . . . . . 330 F C . 50381 1 323 . 1 . 1 330 330 PHE CA C 13 52.321 0.000 . 1 . . . . . 330 F CA . 50381 1 324 . 1 . 1 330 330 PHE N N 15 121.998 0.000 . 1 . . . . . 330 F N . 50381 1 325 . 1 . 1 331 331 SER H H 1 8.892 0.000 . 1 . . . . . 331 S H . 50381 1 326 . 1 . 1 331 331 SER C C 13 173.720 0.000 . 1 . . . . . 331 S C . 50381 1 327 . 1 . 1 331 331 SER CA C 13 53.505 0.000 . 1 . . . . . 331 S CA . 50381 1 328 . 1 . 1 331 331 SER N N 15 114.177 0.000 . 1 . . . . . 331 S N . 50381 1 329 . 1 . 1 332 332 ASP H H 1 8.460 0.000 . 1 . . . . . 332 D H . 50381 1 330 . 1 . 1 332 332 ASP C C 13 176.702 0.000 . 1 . . . . . 332 D C . 50381 1 331 . 1 . 1 332 332 ASP CA C 13 51.851 0.000 . 1 . . . . . 332 D CA . 50381 1 332 . 1 . 1 332 332 ASP N N 15 123.115 0.000 . 1 . . . . . 332 D N . 50381 1 333 . 1 . 1 333 333 ALA H H 1 8.089 0.000 . 1 . . . . . 333 A H . 50381 1 334 . 1 . 1 333 333 ALA C C 13 176.437 0.000 . 1 . . . . . 333 A C . 50381 1 335 . 1 . 1 333 333 ALA CA C 13 48.605 0.000 . 1 . . . . . 333 A CA . 50381 1 336 . 1 . 1 333 333 ALA N N 15 126.158 0.000 . 1 . . . . . 333 A N . 50381 1 337 . 1 . 1 334 334 GLU H H 1 8.290 0.000 . 1 . . . . . 334 E H . 50381 1 338 . 1 . 1 334 334 GLU C C 13 176.122 0.000 . 1 . . . . . 334 E C . 50381 1 339 . 1 . 1 334 334 GLU CA C 13 53.346 0.000 . 1 . . . . . 334 E CA . 50381 1 340 . 1 . 1 334 334 GLU N N 15 119.787 0.000 . 1 . . . . . 334 E N . 50381 1 341 . 1 . 1 335 335 ASP H H 1 8.265 0.000 . 1 . . . . . 335 D H . 50381 1 342 . 1 . 1 335 335 ASP C C 13 175.046 0.000 . 1 . . . . . 335 D C . 50381 1 343 . 1 . 1 335 335 ASP CA C 13 51.274 0.000 . 1 . . . . . 335 D CA . 50381 1 344 . 1 . 1 335 335 ASP N N 15 121.743 0.000 . 1 . . . . . 335 D N . 50381 1 345 . 1 . 1 336 336 ILE H H 1 7.461 0.000 . 1 . . . . . 336 I H . 50381 1 346 . 1 . 1 336 336 ILE CA C 13 59.591 0.000 . 1 . . . . . 336 I CA . 50381 1 347 . 1 . 1 336 336 ILE N N 15 125.102 0.000 . 1 . . . . . 336 I N . 50381 1 stop_ save_