################################### # 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 50557 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 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 $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-15N HSQC' . . . 50557 1 2 '3D HNCO' . . . 50557 1 3 '3D HNCA' . . . 50557 1 4 '3D HN(CA)CO' . . . 50557 1 5 '3D HN(CO)CA' . . . 50557 1 6 '2D 1H-15N TROSY' . . . 50557 1 7 '3D HN(CO)CA' . . . 50557 1 8 '3D HNCA' . . . 50557 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 . . 50557 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 4 4 MET H H 1 8.499 0.001 . . . . . . . 174 MET H . 50557 1 2 . 1 . 1 4 4 MET C C 13 176.833 0.006 . . . . . . . 174 MET C . 50557 1 3 . 1 . 1 4 4 MET CA C 13 55.614 0.0 . . . . . . . 174 MET CA . 50557 1 4 . 1 . 1 4 4 MET N N 15 123.607 0.001 . . . . . . . 174 MET N . 50557 1 5 . 1 . 1 5 5 GLY H H 1 8.415 0.003 . . . . . . . 175 GLY H . 50557 1 6 . 1 . 1 5 5 GLY C C 13 174.303 0.008 . . . . . . . 175 GLY C . 50557 1 7 . 1 . 1 5 5 GLY CA C 13 45.041 0.0 . . . . . . . 175 GLY CA . 50557 1 8 . 1 . 1 5 5 GLY N N 15 111.382 0.004 . . . . . . . 175 GLY N . 50557 1 9 . 1 . 1 6 6 SER H H 1 8.228 0.002 . . . . . . . 176 SER H . 50557 1 10 . 1 . 1 6 6 SER C C 13 174.984 0.007 . . . . . . . 176 SER C . 50557 1 11 . 1 . 1 6 6 SER CA C 13 58.458 0.048 . . . . . . . 176 SER CA . 50557 1 12 . 1 . 1 6 6 SER N N 15 116.669 0.003 . . . . . . . 176 SER N . 50557 1 13 . 1 . 1 7 7 ARG H H 1 8.45 0.002 . . . . . . . 177 ARG H . 50557 1 14 . 1 . 1 7 7 ARG C C 13 176.987 0.001 . . . . . . . 177 ARG C . 50557 1 15 . 1 . 1 7 7 ARG CA C 13 56.487 0.014 . . . . . . . 177 ARG CA . 50557 1 16 . 1 . 1 7 7 ARG N N 15 123.776 0.003 . . . . . . . 177 ARG N . 50557 1 17 . 1 . 1 8 8 GLY H H 1 8.371 0.004 . . . . . . . 178 GLY H . 50557 1 18 . 1 . 1 8 8 GLY C C 13 174.76 0.007 . . . . . . . 178 GLY C . 50557 1 19 . 1 . 1 8 8 GLY CA C 13 44.983 0.0 . . . . . . . 178 GLY CA . 50557 1 20 . 1 . 1 8 8 GLY N N 15 110.687 0.005 . . . . . . . 178 GLY N . 50557 1 21 . 1 . 1 9 9 GLY H H 1 8.23 0.003 . . . . . . . 179 GLY H . 50557 1 22 . 1 . 1 9 9 GLY C C 13 174.574 0.006 . . . . . . . 179 GLY C . 50557 1 23 . 1 . 1 9 9 GLY CA C 13 44.97 0.0 . . . . . . . 179 GLY CA . 50557 1 24 . 1 . 1 9 9 GLY N N 15 109.784 0.003 . . . . . . . 179 GLY N . 50557 1 25 . 1 . 1 10 10 SER H H 1 8.274 0.002 . . . . . . . 180 SER H . 50557 1 26 . 1 . 1 10 10 SER C C 13 174.998 0.009 . . . . . . . 180 SER C . 50557 1 27 . 1 . 1 10 10 SER CA C 13 58.61 0.067 . . . . . . . 180 SER CA . 50557 1 28 . 1 . 1 10 10 SER N N 15 116.689 0.002 . . . . . . . 180 SER N . 50557 1 29 . 1 . 1 11 11 GLN H H 1 8.455 0.001 . . . . . . . 181 GLN H . 50557 1 30 . 1 . 1 11 11 GLN C C 13 176.084 0.002 . . . . . . . 181 GLN C . 50557 1 31 . 1 . 1 11 11 GLN CA C 13 56.074 0.0 . . . . . . . 181 GLN CA . 50557 1 32 . 1 . 1 11 11 GLN N N 15 123.042 0.012 . . . . . . . 181 GLN N . 50557 1 33 . 1 . 1 12 12 ALA H H 1 8.247 0.0 . . . . . . . 182 ALA H . 50557 1 34 . 1 . 1 12 12 ALA C C 13 178.127 0.0 . . . . . . . 182 ALA C . 50557 1 35 . 1 . 1 12 12 ALA CA C 13 53.023 0.0 . . . . . . . 182 ALA CA . 50557 1 36 . 1 . 1 12 12 ALA N N 15 125.762 0.016 . . . . . . . 182 ALA N . 50557 1 37 . 1 . 1 13 13 SER H H 1 8.232 0.001 . . . . . . . 183 SER H . 50557 1 38 . 1 . 1 13 13 SER C C 13 174.961 0.01 . . . . . . . 183 SER C . 50557 1 39 . 1 . 1 13 13 SER CA C 13 58.561 0.070 . . . . . . . 183 SER CA . 50557 1 40 . 1 . 1 13 13 SER N N 15 115.662 0.001 . . . . . . . 183 SER N . 50557 1 41 . 1 . 1 14 14 SER H H 1 8.258 0.001 . . . . . . . 184 SER H . 50557 1 42 . 1 . 1 14 14 SER C C 13 174.835 0.003 . . . . . . . 184 SER C . 50557 1 43 . 1 . 1 14 14 SER N N 15 118.633 0.001 . . . . . . . 184 SER N . 50557 1 44 . 1 . 1 15 15 ARG H H 1 8.276 0.016 . . . . . . . 185 ARG H . 50557 1 45 . 1 . 1 15 15 ARG C C 13 176.702 0.01 . . . . . . . 185 ARG C . 50557 1 46 . 1 . 1 15 15 ARG CA C 13 56.491 0.015 . . . . . . . 185 ARG CA . 50557 1 47 . 1 . 1 15 15 ARG N N 15 123.548 0.001 . . . . . . . 185 ARG N . 50557 1 48 . 1 . 1 16 16 SER H H 1 8.271 0.001 . . . . . . . 186 SER H . 50557 1 49 . 1 . 1 16 16 SER CA C 13 58.641 0.0 . . . . . . . 186 SER CA . 50557 1 50 . 1 . 1 16 16 SER N N 15 117.502 0.003 . . . . . . . 186 SER N . 50557 1 51 . 1 . 1 17 17 SER C C 13 174.903 0.0 . . . . . . . 187 SER C . 50557 1 52 . 1 . 1 18 18 SER H H 1 8.321 0.0 . . . . . . . 188 SER H . 50557 1 53 . 1 . 1 18 18 SER C C 13 174.86 0.006 . . . . . . . 188 SER C . 50557 1 54 . 1 . 1 18 18 SER N N 15 118.748 0.006 . . . . . . . 188 SER N . 50557 1 55 . 1 . 1 19 19 ARG H H 1 8.24 0.001 . . . . . . . 189 ARG H . 50557 1 56 . 1 . 1 19 19 ARG C C 13 176.647 0.01 . . . . . . . 189 ARG C . 50557 1 57 . 1 . 1 19 19 ARG CA C 13 56.5 0.0 . . . . . . . 189 ARG CA . 50557 1 58 . 1 . 1 19 19 ARG N N 15 123.469 0.004 . . . . . . . 189 ARG N . 50557 1 59 . 1 . 1 20 20 SER H H 1 8.226 0.001 . . . . . . . 190 SER H . 50557 1 60 . 1 . 1 20 20 SER C C 13 174.885 0.005 . . . . . . . 190 SER C . 50557 1 61 . 1 . 1 20 20 SER CA C 13 58.626 0.075 . . . . . . . 190 SER CA . 50557 1 62 . 1 . 1 20 20 SER N N 15 117.483 0.033 . . . . . . . 190 SER N . 50557 1 63 . 1 . 1 21 21 ARG H H 1 8.325 0.002 . . . . . . . 191 ARG H . 50557 1 64 . 1 . 1 21 21 ARG C C 13 176.347 0.005 . . . . . . . 191 ARG C . 50557 1 65 . 1 . 1 21 21 ARG CA C 13 56.516 0.0 . . . . . . . 191 ARG CA . 50557 1 66 . 1 . 1 21 21 ARG N N 15 123.746 0.009 . . . . . . . 191 ARG N . 50557 1 67 . 1 . 1 22 22 ASN H H 1 8.384 0.002 . . . . . . . 192 ASN H . 50557 1 68 . 1 . 1 22 22 ASN CA C 13 53.49 0.0 . . . . . . . 192 ASN CA . 50557 1 69 . 1 . 1 22 22 ASN N N 15 120.38 0.0 . . . . . . . 192 ASN N . 50557 1 70 . 1 . 1 24 24 SER C C 13 174.829 0.0 . . . . . . . 194 SER C . 50557 1 71 . 1 . 1 25 25 ARG H H 1 8.24 0.001 . . . . . . . 195 ARG H . 50557 1 72 . 1 . 1 25 25 ARG C C 13 176.207 0.009 . . . . . . . 195 ARG C . 50557 1 73 . 1 . 1 25 25 ARG CA C 13 56.491 0.052 . . . . . . . 195 ARG CA . 50557 1 74 . 1 . 1 25 25 ARG N N 15 123.292 0.064 . . . . . . . 195 ARG N . 50557 1 75 . 1 . 1 26 26 ASN H H 1 8.339 0.001 . . . . . . . 196 ASN H . 50557 1 76 . 1 . 1 26 26 ASN C C 13 175.185 0.008 . . . . . . . 196 ASN C . 50557 1 77 . 1 . 1 26 26 ASN CA C 13 53.353 0.0 . . . . . . . 196 ASN CA . 50557 1 78 . 1 . 1 26 26 ASN N N 15 120.316 0.0 . . . . . . . 196 ASN N . 50557 1 79 . 1 . 1 27 27 SER H H 1 8.193 0.001 . . . . . . . 197 SER H . 50557 1 80 . 1 . 1 27 27 SER C C 13 174.351 0.01 . . . . . . . 197 SER C . 50557 1 81 . 1 . 1 27 27 SER CA C 13 58.373 0.0 . . . . . . . 197 SER CA . 50557 1 82 . 1 . 1 27 27 SER N N 15 117.079 0.003 . . . . . . . 197 SER N . 50557 1 83 . 1 . 1 28 28 THR H H 1 8.186 0.001 . . . . . . . 198 THR H . 50557 1 84 . 1 . 1 28 28 THR CA C 13 59.85 0.0 . . . . . . . 198 THR CA . 50557 1 85 . 1 . 1 28 28 THR N N 15 118.64 0.002 . . . . . . . 198 THR N . 50557 1 86 . 1 . 1 29 29 PRO C C 13 177.711 0.0 . . . . . . . 199 PRO C . 50557 1 87 . 1 . 1 30 30 GLY H H 1 8.49 0.003 . . . . . . . 200 GLY H . 50557 1 88 . 1 . 1 30 30 GLY C C 13 174.5 0.008 . . . . . . . 200 GLY C . 50557 1 89 . 1 . 1 30 30 GLY CA C 13 44.971 0.0 . . . . . . . 200 GLY CA . 50557 1 90 . 1 . 1 30 30 GLY N N 15 110.567 0.005 . . . . . . . 200 GLY N . 50557 1 91 . 1 . 1 31 31 SER H H 1 8.097 0.002 . . . . . . . 201 SER H . 50557 1 92 . 1 . 1 31 31 SER C C 13 174.947 0.008 . . . . . . . 201 SER C . 50557 1 93 . 1 . 1 31 31 SER CA C 13 58.48 0.028 . . . . . . . 201 SER CA . 50557 1 94 . 1 . 1 31 31 SER N N 15 116.217 0.003 . . . . . . . 201 SER N . 50557 1 95 . 1 . 1 32 32 SER H H 1 8.364 0.001 . . . . . . . 202 SER H . 50557 1 96 . 1 . 1 32 32 SER C C 13 174.759 0.006 . . . . . . . 202 SER C . 50557 1 97 . 1 . 1 32 32 SER N N 15 118.776 0.014 . . . . . . . 202 SER N . 50557 1 98 . 1 . 1 33 33 ARG H H 1 8.309 0.001 . . . . . . . 203 ARG H . 50557 1 99 . 1 . 1 33 33 ARG C C 13 176.895 0.006 . . . . . . . 203 ARG C . 50557 1 100 . 1 . 1 33 33 ARG CA C 13 56.448 0.030 . . . . . . . 203 ARG CA . 50557 1 101 . 1 . 1 33 33 ARG N N 15 123.604 0.005 . . . . . . . 203 ARG N . 50557 1 102 . 1 . 1 34 34 GLY H H 1 8.351 0.009 . . . . . . . 204 GLY H . 50557 1 103 . 1 . 1 34 34 GLY C C 13 174.3 0.009 . . . . . . . 204 GLY C . 50557 1 104 . 1 . 1 34 34 GLY N N 15 110.612 0.038 . . . . . . . 204 GLY N . 50557 1 105 . 1 . 1 35 35 THR H H 1 8.001 0.002 . . . . . . . 205 THR H . 50557 1 106 . 1 . 1 35 35 THR C C 13 174.551 0.007 . . . . . . . 205 THR C . 50557 1 107 . 1 . 1 35 35 THR CA C 13 61.639 0.0 . . . . . . . 205 THR CA . 50557 1 108 . 1 . 1 35 35 THR N N 15 114.093 0.002 . . . . . . . 205 THR N . 50557 1 109 . 1 . 1 36 36 SER H H 1 8.322 0.001 . . . . . . . 206 SER H . 50557 1 110 . 1 . 1 36 36 SER CA C 13 56.605 0.0 . . . . . . . 206 SER CA . 50557 1 111 . 1 . 1 36 36 SER N N 15 120.37 0.004 . . . . . . . 206 SER N . 50557 1 112 . 1 . 1 37 37 PRO C C 13 176.885 0.0 . . . . . . . 207 PRO C . 50557 1 113 . 1 . 1 38 38 ALA H H 1 8.24 0.001 . . . . . . . 208 ALA H . 50557 1 114 . 1 . 1 38 38 ALA C C 13 178.0 0.007 . . . . . . . 208 ALA C . 50557 1 115 . 1 . 1 38 38 ALA CA C 13 52.891 0.074 . . . . . . . 208 ALA CA . 50557 1 116 . 1 . 1 38 38 ALA N N 15 124.37 0.005 . . . . . . . 208 ALA N . 50557 1 117 . 1 . 1 39 39 ARG H H 1 8.14 0.001 . . . . . . . 209 ARG H . 50557 1 118 . 1 . 1 39 39 ARG C C 13 176.507 0.005 . . . . . . . 209 ARG C . 50557 1 119 . 1 . 1 39 39 ARG CA C 13 56.235 0.001 . . . . . . . 209 ARG CA . 50557 1 120 . 1 . 1 39 39 ARG N N 15 120.386 0.004 . . . . . . . 209 ARG N . 50557 1 121 . 1 . 1 40 40 MET H H 1 8.259 0.002 . . . . . . . 210 MET H . 50557 1 122 . 1 . 1 40 40 MET C C 13 175.941 0.015 . . . . . . . 210 MET C . 50557 1 123 . 1 . 1 40 40 MET CA C 13 55.583 0.0 . . . . . . . 210 MET CA . 50557 1 124 . 1 . 1 40 40 MET N N 15 122.021 0.003 . . . . . . . 210 MET N . 50557 1 125 . 1 . 1 41 41 ALA H H 1 8.231 0.003 . . . . . . . 211 ALA H . 50557 1 126 . 1 . 1 41 41 ALA C C 13 178.184 0.027 . . . . . . . 211 ALA C . 50557 1 127 . 1 . 1 41 41 ALA CA C 13 52.78 0.0 . . . . . . . 211 ALA CA . 50557 1 128 . 1 . 1 41 41 ALA N N 15 125.634 0.008 . . . . . . . 211 ALA N . 50557 1 129 . 1 . 1 42 42 GLY H H 1 8.32 0.002 . . . . . . . 212 GLY H . 50557 1 130 . 1 . 1 42 42 GLY C C 13 174.194 0.009 . . . . . . . 212 GLY C . 50557 1 131 . 1 . 1 42 42 GLY CA C 13 44.989 0.0 . . . . . . . 212 GLY CA . 50557 1 132 . 1 . 1 42 42 GLY N N 15 108.885 0.006 . . . . . . . 212 GLY N . 50557 1 133 . 1 . 1 43 43 ASN H H 1 8.316 0.001 . . . . . . . 213 ASN H . 50557 1 134 . 1 . 1 43 43 ASN C C 13 175.977 0.014 . . . . . . . 213 ASN C . 50557 1 135 . 1 . 1 43 43 ASN CA C 13 53.273 0.0 . . . . . . . 213 ASN CA . 50557 1 136 . 1 . 1 43 43 ASN N N 15 119.399 0.001 . . . . . . . 213 ASN N . 50557 1 137 . 1 . 1 44 44 GLY H H 1 8.487 0.004 . . . . . . . 214 GLY H . 50557 1 138 . 1 . 1 44 44 GLY C C 13 175.029 0.014 . . . . . . . 214 GLY C . 50557 1 139 . 1 . 1 44 44 GLY CA C 13 45.172 0.0 . . . . . . . 214 GLY CA . 50557 1 140 . 1 . 1 44 44 GLY N N 15 110.134 0.013 . . . . . . . 214 GLY N . 50557 1 141 . 1 . 1 45 45 GLY H H 1 8.29 0.003 . . . . . . . 215 GLY H . 50557 1 142 . 1 . 1 45 45 GLY C C 13 174.51 0.001 . . . . . . . 215 GLY C . 50557 1 143 . 1 . 1 45 45 GLY CA C 13 45.082 0.0 . . . . . . . 215 GLY CA . 50557 1 144 . 1 . 1 45 45 GLY N N 15 109.828 0.021 . . . . . . . 215 GLY N . 50557 1 145 . 1 . 1 46 46 ASP H H 1 8.299 0.0 . . . . . . . 216 ASP H . 50557 1 146 . 1 . 1 46 46 ASP CA C 13 55.612 0.0 . . . . . . . 216 ASP CA . 50557 1 147 . 1 . 1 46 46 ASP N N 15 121.907 0.0 . . . . . . . 216 ASP N . 50557 1 148 . 1 . 1 47 47 ALA H H 1 8.178 0.0 . . . . . . . 217 ALA H . 50557 1 149 . 1 . 1 47 47 ALA CA C 13 53.926 0.0 . . . . . . . 217 ALA CA . 50557 1 150 . 1 . 1 47 47 ALA N N 15 124.003 0.0 . . . . . . . 217 ALA N . 50557 1 151 . 1 . 1 48 48 ALA H H 1 8.051 0.0 . . . . . . . 218 ALA H . 50557 1 152 . 1 . 1 48 48 ALA CA C 13 53.39 0.0 . . . . . . . 218 ALA CA . 50557 1 153 . 1 . 1 48 48 ALA N N 15 122.182 0.0 . . . . . . . 218 ALA N . 50557 1 154 . 1 . 1 49 49 LEU H H 1 8.017 0.0 . . . . . . . 219 LEU H . 50557 1 155 . 1 . 1 49 49 LEU CA C 13 55.652 0.0 . . . . . . . 219 LEU CA . 50557 1 156 . 1 . 1 49 49 LEU N N 15 120.061 0.0 . . . . . . . 219 LEU N . 50557 1 157 . 1 . 1 50 50 ALA H H 1 8.116 0.0 . . . . . . . 220 ALA H . 50557 1 158 . 1 . 1 50 50 ALA CA C 13 54.205 0.0 . . . . . . . 220 ALA CA . 50557 1 159 . 1 . 1 50 50 ALA N N 15 121.079 0.0 . . . . . . . 220 ALA N . 50557 1 160 . 1 . 1 51 51 LEU H H 1 8.262 0.0 . . . . . . . 221 LEU H . 50557 1 161 . 1 . 1 51 51 LEU CA C 13 56.395 0.0 . . . . . . . 221 LEU CA . 50557 1 162 . 1 . 1 51 51 LEU N N 15 124.154 0.0 . . . . . . . 221 LEU N . 50557 1 163 . 1 . 1 52 52 LEU H H 1 8.297 0.0 . . . . . . . 222 LEU H . 50557 1 164 . 1 . 1 52 52 LEU CA C 13 57.809 0.0 . . . . . . . 222 LEU CA . 50557 1 165 . 1 . 1 52 52 LEU N N 15 120.625 0.0 . . . . . . . 222 LEU N . 50557 1 166 . 1 . 1 53 53 LEU H H 1 8.016 0.0 . . . . . . . 223 LEU H . 50557 1 167 . 1 . 1 53 53 LEU CA C 13 57.281 0.0 . . . . . . . 223 LEU CA . 50557 1 168 . 1 . 1 53 53 LEU N N 15 121.426 0.0 . . . . . . . 223 LEU N . 50557 1 169 . 1 . 1 54 54 LEU H H 1 8.335 0.0 . . . . . . . 224 LEU H . 50557 1 170 . 1 . 1 54 54 LEU CA C 13 58.22 0.0 . . . . . . . 224 LEU CA . 50557 1 171 . 1 . 1 54 54 LEU N N 15 124.914 0.0 . . . . . . . 224 LEU N . 50557 1 172 . 1 . 1 61 61 GLU H H 1 8.016 0.0 . . . . . . . 231 GLU H . 50557 1 173 . 1 . 1 61 61 GLU CA C 13 57.26 0.0 . . . . . . . 231 GLU CA . 50557 1 174 . 1 . 1 61 61 GLU N N 15 121.426 0.0 . . . . . . . 231 GLU N . 50557 1 175 . 1 . 1 62 62 SER H H 1 8.078 0.0 . . . . . . . 232 SER H . 50557 1 176 . 1 . 1 62 62 SER CA C 13 58.58 0.0 . . . . . . . 232 SER CA . 50557 1 177 . 1 . 1 62 62 SER N N 15 114.665 0.0 . . . . . . . 232 SER N . 50557 1 178 . 1 . 1 63 63 LYS H H 1 8.038 0.0 . . . . . . . 233 LYS H . 50557 1 179 . 1 . 1 63 63 LYS CA C 13 57.09 0.0 . . . . . . . 233 LYS CA . 50557 1 180 . 1 . 1 63 63 LYS N N 15 119.965 0.0 . . . . . . . 233 LYS N . 50557 1 181 . 1 . 1 64 64 MET H H 1 8.37 0.0 . . . . . . . 234 MET H . 50557 1 182 . 1 . 1 64 64 MET CA C 13 56.06 0.0 . . . . . . . 234 MET CA . 50557 1 183 . 1 . 1 64 64 MET N N 15 125.275 0.0 . . . . . . . 234 MET N . 50557 1 184 . 1 . 1 65 65 SER H H 1 8.25 0.0 . . . . . . . 235 SER H . 50557 1 185 . 1 . 1 65 65 SER C C 13 175.278 0.0 . . . . . . . 235 SER C . 50557 1 186 . 1 . 1 65 65 SER CA C 13 58.5 0.0 . . . . . . . 235 SER CA . 50557 1 187 . 1 . 1 65 65 SER N N 15 118.48 0.0 . . . . . . . 235 SER N . 50557 1 188 . 1 . 1 66 66 GLY H H 1 8.2 0.0 . . . . . . . 236 GLY H . 50557 1 189 . 1 . 1 66 66 GLY C C 13 174.5 0.0 . . . . . . . 236 GLY C . 50557 1 190 . 1 . 1 66 66 GLY CA C 13 45.038 0.0 . . . . . . . 236 GLY CA . 50557 1 191 . 1 . 1 66 66 GLY N N 15 111.314 0.0 . . . . . . . 236 GLY N . 50557 1 192 . 1 . 1 67 67 LYS H H 1 8.102 0.002 . . . . . . . 237 LYS H . 50557 1 193 . 1 . 1 67 67 LYS C C 13 177.415 0.011 . . . . . . . 237 LYS C . 50557 1 194 . 1 . 1 67 67 LYS CA C 13 56.634 0.0 . . . . . . . 237 LYS CA . 50557 1 195 . 1 . 1 67 67 LYS N N 15 121.466 0.002 . . . . . . . 237 LYS N . 50557 1 196 . 1 . 1 68 68 GLY H H 1 8.435 0.002 . . . . . . . 238 GLY H . 50557 1 197 . 1 . 1 68 68 GLY C C 13 174.409 0.011 . . . . . . . 238 GLY C . 50557 1 198 . 1 . 1 68 68 GLY N N 15 110.667 0.012 . . . . . . . 238 GLY N . 50557 1 199 . 1 . 1 69 69 GLN H H 1 8.187 0.001 . . . . . . . 239 GLN H . 50557 1 200 . 1 . 1 69 69 GLN C C 13 176.297 0.001 . . . . . . . 239 GLN C . 50557 1 201 . 1 . 1 69 69 GLN CA C 13 56.032 0.0 . . . . . . . 239 GLN CA . 50557 1 202 . 1 . 1 69 69 GLN N N 15 120.545 0.001 . . . . . . . 239 GLN N . 50557 1 203 . 1 . 1 70 70 GLN H H 1 8.417 0.002 . . . . . . . 240 GLN H . 50557 1 204 . 1 . 1 70 70 GLN C C 13 176.199 0.036 . . . . . . . 240 GLN C . 50557 1 205 . 1 . 1 70 70 GLN CA C 13 56.126 0.0 . . . . . . . 240 GLN CA . 50557 1 206 . 1 . 1 70 70 GLN N N 15 122.129 0.053 . . . . . . . 240 GLN N . 50557 1 207 . 1 . 1 71 71 GLN H H 1 8.402 0.0 . . . . . . . 241 GLN H . 50557 1 208 . 1 . 1 71 71 GLN C C 13 176.09 0.005 . . . . . . . 241 GLN C . 50557 1 209 . 1 . 1 71 71 GLN CA C 13 55.955 0.0 . . . . . . . 241 GLN CA . 50557 1 210 . 1 . 1 71 71 GLN N N 15 122.292 0.022 . . . . . . . 241 GLN N . 50557 1 211 . 1 . 1 72 72 GLN H H 1 8.44 0.001 . . . . . . . 242 GLN H . 50557 1 212 . 1 . 1 72 72 GLN C C 13 176.599 0.012 . . . . . . . 242 GLN C . 50557 1 213 . 1 . 1 72 72 GLN CA C 13 56.199 0.0 . . . . . . . 242 GLN CA . 50557 1 214 . 1 . 1 72 72 GLN N N 15 122.608 0.003 . . . . . . . 242 GLN N . 50557 1 215 . 1 . 1 73 73 GLY H H 1 8.44 0.002 . . . . . . . 243 GLY H . 50557 1 216 . 1 . 1 73 73 GLY C C 13 174.148 0.008 . . . . . . . 243 GLY C . 50557 1 217 . 1 . 1 73 73 GLY CA C 13 44.995 0.0 . . . . . . . 243 GLY CA . 50557 1 218 . 1 . 1 73 73 GLY N N 15 111.096 0.002 . . . . . . . 243 GLY N . 50557 1 219 . 1 . 1 74 74 GLN H H 1 8.229 0.001 . . . . . . . 244 GLN H . 50557 1 220 . 1 . 1 74 74 GLN C C 13 176.307 0.008 . . . . . . . 244 GLN C . 50557 1 221 . 1 . 1 74 74 GLN CA C 13 55.882 0.0 . . . . . . . 244 GLN CA . 50557 1 222 . 1 . 1 74 74 GLN N N 15 120.648 0.001 . . . . . . . 244 GLN N . 50557 1 223 . 1 . 1 75 75 THR H H 1 8.245 0.001 . . . . . . . 245 THR H . 50557 1 224 . 1 . 1 75 75 THR C C 13 174.564 0.008 . . . . . . . 245 THR C . 50557 1 225 . 1 . 1 75 75 THR CA C 13 62.171 0.0 . . . . . . . 245 THR CA . 50557 1 226 . 1 . 1 75 75 THR N N 15 117.25 0.002 . . . . . . . 245 THR N . 50557 1 227 . 1 . 1 76 76 VAL H H 1 8.216 0.001 . . . . . . . 246 VAL H . 50557 1 228 . 1 . 1 76 76 VAL C C 13 176.283 0.007 . . . . . . . 246 VAL C . 50557 1 229 . 1 . 1 76 76 VAL CA C 13 62.34 0.020 . . . . . . . 246 VAL CA . 50557 1 230 . 1 . 1 76 76 VAL N N 15 124.123 0.002 . . . . . . . 246 VAL N . 50557 1 231 . 1 . 1 77 77 THR H H 1 8.235 0.001 . . . . . . . 247 THR H . 50557 1 232 . 1 . 1 77 77 THR C C 13 174.464 0.005 . . . . . . . 247 THR C . 50557 1 233 . 1 . 1 77 77 THR CA C 13 61.911 0.0 . . . . . . . 247 THR CA . 50557 1 234 . 1 . 1 77 77 THR N N 15 119.872 0.008 . . . . . . . 247 THR N . 50557 1 235 . 1 . 1 78 78 LYS H H 1 8.324 0.002 . . . . . . . 248 LYS H . 50557 1 236 . 1 . 1 78 78 LYS C C 13 176.657 0.007 . . . . . . . 248 LYS C . 50557 1 237 . 1 . 1 78 78 LYS CA C 13 56.503 0.0 . . . . . . . 248 LYS CA . 50557 1 238 . 1 . 1 78 78 LYS N N 15 125.426 0.0 . . . . . . . 248 LYS N . 50557 1 239 . 1 . 1 79 79 LYS H H 1 8.349 0.001 . . . . . . . 249 LYS H . 50557 1 240 . 1 . 1 79 79 LYS C C 13 176.863 0.009 . . . . . . . 249 LYS C . 50557 1 241 . 1 . 1 79 79 LYS N N 15 124.186 0.008 . . . . . . . 249 LYS N . 50557 1 242 . 1 . 1 80 80 SER H H 1 8.335 0.001 . . . . . . . 250 SER H . 50557 1 243 . 1 . 1 80 80 SER C C 13 174.695 0.008 . . . . . . . 250 SER C . 50557 1 244 . 1 . 1 80 80 SER CA C 13 58.433 0.0 . . . . . . . 250 SER CA . 50557 1 245 . 1 . 1 80 80 SER N N 15 118.329 0.016 . . . . . . . 250 SER N . 50557 1 246 . 1 . 1 81 81 ALA H H 1 8.357 0.0 . . . . . . . 251 ALA H . 50557 1 247 . 1 . 1 81 81 ALA C C 13 178.076 0.0 . . . . . . . 251 ALA C . 50557 1 248 . 1 . 1 81 81 ALA CA C 13 53.021 0.0 . . . . . . . 251 ALA CA . 50557 1 249 . 1 . 1 81 81 ALA N N 15 127.14 0.0 . . . . . . . 251 ALA N . 50557 1 250 . 1 . 1 82 82 ALA H H 1 8.159 0.001 . . . . . . . 252 ALA H . 50557 1 251 . 1 . 1 82 82 ALA C C 13 178.435 0.006 . . . . . . . 252 ALA C . 50557 1 252 . 1 . 1 82 82 ALA CA C 13 53.04 0.0 . . . . . . . 252 ALA CA . 50557 1 253 . 1 . 1 82 82 ALA N N 15 123.52 0.006 . . . . . . . 252 ALA N . 50557 1 254 . 1 . 1 83 83 GLU H H 1 8.161 0.002 . . . . . . . 253 GLU H . 50557 1 255 . 1 . 1 83 83 GLU C C 13 176.865 0.008 . . . . . . . 253 GLU C . 50557 1 256 . 1 . 1 83 83 GLU CA C 13 56.925 0.0 . . . . . . . 253 GLU CA . 50557 1 257 . 1 . 1 83 83 GLU N N 15 120.533 0.002 . . . . . . . 253 GLU N . 50557 1 258 . 1 . 1 84 84 ALA H H 1 8.18 0.001 . . . . . . . 254 ALA H . 50557 1 259 . 1 . 1 84 84 ALA C C 13 178.089 0.006 . . . . . . . 254 ALA C . 50557 1 260 . 1 . 1 84 84 ALA CA C 13 52.989 0.0 . . . . . . . 254 ALA CA . 50557 1 261 . 1 . 1 84 84 ALA N N 15 125.265 0.001 . . . . . . . 254 ALA N . 50557 1 262 . 1 . 1 85 85 SER H H 1 8.086 0.001 . . . . . . . 255 SER H . 50557 1 263 . 1 . 1 85 85 SER C C 13 174.644 0.005 . . . . . . . 255 SER C . 50557 1 264 . 1 . 1 85 85 SER CA C 13 58.63 0.0 . . . . . . . 255 SER CA . 50557 1 265 . 1 . 1 85 85 SER N N 15 115.201 0.0 . . . . . . . 255 SER N . 50557 1 266 . 1 . 1 86 86 LYS H H 1 8.102 0.001 . . . . . . . 256 LYS H . 50557 1 267 . 1 . 1 86 86 LYS C C 13 176.352 0.014 . . . . . . . 256 LYS C . 50557 1 268 . 1 . 1 86 86 LYS CA C 13 56.242 0.0 . . . . . . . 256 LYS CA . 50557 1 269 . 1 . 1 86 86 LYS N N 15 123.808 0.002 . . . . . . . 256 LYS N . 50557 1 270 . 1 . 1 87 87 LYS H H 1 8.525 0.002 . . . . . . . 257 LYS H . 50557 1 271 . 1 . 1 87 87 LYS CA C 13 56.356 0.0 . . . . . . . 257 LYS CA . 50557 1 272 . 1 . 1 87 87 LYS N N 15 124.129 0.001 . . . . . . . 257 LYS N . 50557 1 273 . 1 . 1 88 88 PRO C C 13 177.002 0.0 . . . . . . . 258 PRO C . 50557 1 274 . 1 . 1 89 89 ARG H H 1 8.41 0.001 . . . . . . . 259 ARG H . 50557 1 275 . 1 . 1 89 89 ARG C C 13 176.471 0.009 . . . . . . . 259 ARG C . 50557 1 276 . 1 . 1 89 89 ARG CA C 13 56.169 0.087 . . . . . . . 259 ARG CA . 50557 1 277 . 1 . 1 89 89 ARG N N 15 122.445 0.003 . . . . . . . 259 ARG N . 50557 1 278 . 1 . 1 90 90 GLN H H 1 8.356 0.001 . . . . . . . 260 GLN H . 50557 1 279 . 1 . 1 90 90 GLN C C 13 175.791 0.003 . . . . . . . 260 GLN C . 50557 1 280 . 1 . 1 90 90 GLN CA C 13 55.799 0.0 . . . . . . . 260 GLN CA . 50557 1 281 . 1 . 1 90 90 GLN N N 15 122.729 0.002 . . . . . . . 260 GLN N . 50557 1 282 . 1 . 1 91 91 LYS H H 1 8.36 0.001 . . . . . . . 261 LYS H . 50557 1 283 . 1 . 1 91 91 LYS C C 13 176.39 0.008 . . . . . . . 261 LYS C . 50557 1 284 . 1 . 1 91 91 LYS CA C 13 56.48 0.0 . . . . . . . 261 LYS CA . 50557 1 285 . 1 . 1 91 91 LYS N N 15 124.487 0.001 . . . . . . . 261 LYS N . 50557 1 286 . 1 . 1 92 92 ARG H H 1 8.435 0.002 . . . . . . . 262 ARG H . 50557 1 287 . 1 . 1 92 92 ARG C C 13 175.786 0.005 . . . . . . . 262 ARG C . 50557 1 288 . 1 . 1 92 92 ARG CA C 13 56.308 0.0 . . . . . . . 262 ARG CA . 50557 1 289 . 1 . 1 92 92 ARG N N 15 124.494 0.01 . . . . . . . 262 ARG N . 50557 1 290 . 1 . 1 93 93 THR H H 1 7.768 0.0 . . . . . . . 263 THR H . 50557 1 291 . 1 . 1 93 93 THR CA C 13 63.172 0.0 . . . . . . . 263 THR CA . 50557 1 292 . 1 . 1 93 93 THR N N 15 121.37 0.0 . . . . . . . 263 THR N . 50557 1 stop_ save_