################################### # 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 51257 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone Chemical Shifts of UBA(1) in 4 M GdnHCl' _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 '3D HNCO' . . . 51257 1 6 '2D 1H-15N HSQC' . . . 51257 1 7 '3D HNCA' . . . 51257 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 . . 51257 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 174.746 0.002 . 1 . . . . . 155 SER C . 51257 1 2 . 1 . 1 1 1 SER CA C 13 58.377 0.009 . 1 . . . . . 155 SER CA . 51257 1 3 . 1 . 1 2 2 THR H H 1 8.295 0.001 . 1 . . . . . 156 THR H . 51257 1 4 . 1 . 1 2 2 THR C C 13 174.404 0.001 . 1 . . . . . 156 THR C . 51257 1 5 . 1 . 1 2 2 THR CA C 13 62.166 0.009 . 1 . . . . . 156 THR CA . 51257 1 6 . 1 . 1 2 2 THR N N 15 116.843 0.001 . 1 . . . . . 156 THR N . 51257 1 7 . 1 . 1 3 3 LEU H H 1 8.275 0.000 . 1 . . . . . 157 LEU H . 51257 1 8 . 1 . 1 3 3 LEU C C 13 177.165 0.001 . 1 . . . . . 157 LEU C . 51257 1 9 . 1 . 1 3 3 LEU CA C 13 55.500 0.015 . 1 . . . . . 157 LEU CA . 51257 1 10 . 1 . 1 3 3 LEU N N 15 125.189 0.000 . 1 . . . . . 157 LEU N . 51257 1 11 . 1 . 1 4 4 VAL H H 1 8.141 0.000 . 1 . . . . . 158 VAL H . 51257 1 12 . 1 . 1 4 4 VAL C C 13 176.344 0.001 . 1 . . . . . 158 VAL C . 51257 1 13 . 1 . 1 4 4 VAL CA C 13 62.495 0.048 . 1 . . . . . 158 VAL CA . 51257 1 14 . 1 . 1 4 4 VAL N N 15 121.948 0.002 . 1 . . . . . 158 VAL N . 51257 1 15 . 1 . 1 5 5 THR H H 1 8.193 0.001 . 1 . . . . . 159 THR H . 51257 1 16 . 1 . 1 5 5 THR C C 13 175.089 0.001 . 1 . . . . . 159 THR C . 51257 1 17 . 1 . 1 5 5 THR CA C 13 61.898 0.010 . 1 . . . . . 159 THR CA . 51257 1 18 . 1 . 1 5 5 THR N N 15 117.669 0.002 . 1 . . . . . 159 THR N . 51257 1 19 . 1 . 1 6 6 GLY H H 1 8.439 0.001 . 1 . . . . . 160 GLY H . 51257 1 20 . 1 . 1 6 6 GLY C C 13 174.264 0.002 . 1 . . . . . 160 GLY C . 51257 1 21 . 1 . 1 6 6 GLY CA C 13 45.578 0.007 . 1 . . . . . 160 GLY CA . 51257 1 22 . 1 . 1 6 6 GLY N N 15 111.621 0.003 . 1 . . . . . 160 GLY N . 51257 1 23 . 1 . 1 7 7 SER H H 1 8.255 0.001 . 1 . . . . . 161 SER H . 51257 1 24 . 1 . 1 7 7 SER C C 13 174.935 0.003 . 1 . . . . . 161 SER C . 51257 1 25 . 1 . 1 7 7 SER CA C 13 58.641 0.010 . 1 . . . . . 161 SER CA . 51257 1 26 . 1 . 1 7 7 SER N N 15 116.089 0.001 . 1 . . . . . 161 SER N . 51257 1 27 . 1 . 1 8 8 GLU H H 1 8.625 0.001 . 1 . . . . . 162 GLU H . 51257 1 28 . 1 . 1 8 8 GLU C C 13 176.396 0.004 . 1 . . . . . 162 GLU C . 51257 1 29 . 1 . 1 8 8 GLU CA C 13 57.361 0.014 . 1 . . . . . 162 GLU CA . 51257 1 30 . 1 . 1 8 8 GLU N N 15 123.158 0.001 . 1 . . . . . 162 GLU N . 51257 1 31 . 1 . 1 9 9 TYR H H 1 8.046 0.002 . 1 . . . . . 163 TYR H . 51257 1 32 . 1 . 1 9 9 TYR C C 13 175.989 0.001 . 1 . . . . . 163 TYR C . 51257 1 33 . 1 . 1 9 9 TYR CA C 13 58.363 0.011 . 1 . . . . . 163 TYR CA . 51257 1 34 . 1 . 1 9 9 TYR N N 15 120.151 0.001 . 1 . . . . . 163 TYR N . 51257 1 35 . 1 . 1 10 10 GLU H H 1 8.232 0.000 . 1 . . . . . 164 GLU H . 51257 1 36 . 1 . 1 10 10 GLU C C 13 176.677 0.005 . 1 . . . . . 164 GLU C . 51257 1 37 . 1 . 1 10 10 GLU CA C 13 56.963 0.026 . 1 . . . . . 164 GLU CA . 51257 1 38 . 1 . 1 10 10 GLU N N 15 121.690 0.012 . 1 . . . . . 164 GLU N . 51257 1 39 . 1 . 1 11 11 THR H H 1 8.084 0.000 . 1 . . . . . 165 THR H . 51257 1 40 . 1 . 1 11 11 THR C C 13 174.693 0.006 . 1 . . . . . 165 THR C . 51257 1 41 . 1 . 1 11 11 THR CA C 13 62.288 0.017 . 1 . . . . . 165 THR CA . 51257 1 42 . 1 . 1 11 11 THR N N 15 114.962 0.000 . 1 . . . . . 165 THR N . 51257 1 43 . 1 . 1 12 12 MET H H 1 8.344 0.002 . 1 . . . . . 166 MET H . 51257 1 44 . 1 . 1 12 12 MET C C 13 176.295 0.002 . 1 . . . . . 166 MET C . 51257 1 45 . 1 . 1 12 12 MET CA C 13 56.046 0.010 . 1 . . . . . 166 MET CA . 51257 1 46 . 1 . 1 12 12 MET N N 15 122.938 0.007 . 1 . . . . . 166 MET N . 51257 1 47 . 1 . 1 13 13 LEU H H 1 8.227 0.001 . 1 . . . . . 167 LEU H . 51257 1 48 . 1 . 1 13 13 LEU C C 13 177.625 0.005 . 1 . . . . . 167 LEU C . 51257 1 49 . 1 . 1 13 13 LEU CA C 13 55.782 0.016 . 1 . . . . . 167 LEU CA . 51257 1 50 . 1 . 1 13 13 LEU N N 15 123.258 0.008 . 1 . . . . . 167 LEU N . 51257 1 51 . 1 . 1 14 14 THR H H 1 7.994 0.000 . 1 . . . . . 168 THR H . 51257 1 52 . 1 . 1 14 14 THR C C 13 174.786 0.002 . 1 . . . . . 168 THR C . 51257 1 53 . 1 . 1 14 14 THR CA C 13 62.365 0.012 . 1 . . . . . 168 THR CA . 51257 1 54 . 1 . 1 14 14 THR N N 15 114.358 0.003 . 1 . . . . . 168 THR N . 51257 1 55 . 1 . 1 15 15 GLU H H 1 8.330 0.000 . 1 . . . . . 169 GLU H . 51257 1 56 . 1 . 1 15 15 GLU C C 13 176.578 0.005 . 1 . . . . . 169 GLU C . 51257 1 57 . 1 . 1 15 15 GLU CA C 13 56.949 0.016 . 1 . . . . . 169 GLU CA . 51257 1 58 . 1 . 1 15 15 GLU N N 15 123.263 0.003 . 1 . . . . . 169 GLU N . 51257 1 59 . 1 . 1 16 16 ILE H H 1 8.081 0.000 . 1 . . . . . 170 ILE H . 51257 1 60 . 1 . 1 16 16 ILE C C 13 176.585 0.003 . 1 . . . . . 170 ILE C . 51257 1 61 . 1 . 1 16 16 ILE CA C 13 61.742 0.012 . 1 . . . . . 170 ILE CA . 51257 1 62 . 1 . 1 16 16 ILE N N 15 121.448 0.004 . 1 . . . . . 170 ILE N . 51257 1 63 . 1 . 1 17 17 MET H H 1 8.351 0.001 . 1 . . . . . 171 MET H . 51257 1 64 . 1 . 1 17 17 MET C C 13 176.400 0.004 . 1 . . . . . 171 MET C . 51257 1 65 . 1 . 1 17 17 MET CA C 13 55.812 0.006 . 1 . . . . . 171 MET CA . 51257 1 66 . 1 . 1 17 17 MET N N 15 123.938 0.012 . 1 . . . . . 171 MET N . 51257 1 67 . 1 . 1 18 18 SER H H 1 8.196 0.000 . 1 . . . . . 172 SER H . 51257 1 68 . 1 . 1 18 18 SER C C 13 174.684 0.002 . 1 . . . . . 172 SER C . 51257 1 69 . 1 . 1 18 18 SER CA C 13 58.587 0.013 . 1 . . . . . 172 SER CA . 51257 1 70 . 1 . 1 18 18 SER N N 15 116.993 0.005 . 1 . . . . . 172 SER N . 51257 1 71 . 1 . 1 19 19 MET H H 1 8.367 0.002 . 1 . . . . . 173 MET H . 51257 1 72 . 1 . 1 19 19 MET C C 13 176.667 0.000 . 1 . . . . . 173 MET C . 51257 1 73 . 1 . 1 19 19 MET CA C 13 55.926 0.007 . 1 . . . . . 173 MET CA . 51257 1 74 . 1 . 1 19 19 MET N N 15 122.280 0.010 . 1 . . . . . 173 MET N . 51257 1 75 . 1 . 1 20 20 GLY H H 1 8.323 0.000 . 1 . . . . . 174 GLY H . 51257 1 76 . 1 . 1 20 20 GLY C C 13 173.860 0.003 . 1 . . . . . 174 GLY C . 51257 1 77 . 1 . 1 20 20 GLY CA C 13 45.560 0.009 . 1 . . . . . 174 GLY CA . 51257 1 78 . 1 . 1 20 20 GLY N N 15 109.748 0.002 . 1 . . . . . 174 GLY N . 51257 1 79 . 1 . 1 21 21 TYR H H 1 7.986 0.002 . 1 . . . . . 175 TYR H . 51257 1 80 . 1 . 1 21 21 TYR C C 13 175.942 0.001 . 1 . . . . . 175 TYR C . 51257 1 81 . 1 . 1 21 21 TYR CA C 13 58.153 0.006 . 1 . . . . . 175 TYR CA . 51257 1 82 . 1 . 1 21 21 TYR N N 15 120.328 0.002 . 1 . . . . . 175 TYR N . 51257 1 83 . 1 . 1 22 22 GLU H H 1 8.406 0.001 . 1 . . . . . 176 GLU H . 51257 1 84 . 1 . 1 22 22 GLU C C 13 176.324 0.004 . 1 . . . . . 176 GLU C . 51257 1 85 . 1 . 1 22 22 GLU CA C 13 56.726 0.003 . 1 . . . . . 176 GLU CA . 51257 1 86 . 1 . 1 22 22 GLU N N 15 122.693 0.003 . 1 . . . . . 176 GLU N . 51257 1 87 . 1 . 1 23 23 ARG H H 1 8.245 0.002 . 1 . . . . . 177 ARG H . 51257 1 88 . 1 . 1 23 23 ARG C C 13 176.312 0.006 . 1 . . . . . 177 ARG C . 51257 1 89 . 1 . 1 23 23 ARG CA C 13 56.448 0.006 . 1 . . . . . 177 ARG CA . 51257 1 90 . 1 . 1 23 23 ARG N N 15 122.141 0.010 . 1 . . . . . 177 ARG N . 51257 1 91 . 1 . 1 24 24 GLU H H 1 8.422 0.001 . 1 . . . . . 178 GLU H . 51257 1 92 . 1 . 1 24 24 GLU C C 13 176.404 0.009 . 1 . . . . . 178 GLU C . 51257 1 93 . 1 . 1 24 24 GLU CA C 13 56.771 0.042 . 1 . . . . . 178 GLU CA . 51257 1 94 . 1 . 1 24 24 GLU N N 15 122.200 0.005 . 1 . . . . . 178 GLU N . 51257 1 95 . 1 . 1 25 25 ARG H H 1 8.305 0.001 . 1 . . . . . 179 ARG H . 51257 1 96 . 1 . 1 25 25 ARG C C 13 176.304 0.002 . 1 . . . . . 179 ARG C . 51257 1 97 . 1 . 1 25 25 ARG CA C 13 56.370 0.034 . 1 . . . . . 179 ARG CA . 51257 1 98 . 1 . 1 25 25 ARG N N 15 122.645 0.013 . 1 . . . . . 179 ARG N . 51257 1 99 . 1 . 1 26 26 VAL H H 1 8.150 0.001 . 1 . . . . . 180 VAL H . 51257 1 100 . 1 . 1 26 26 VAL C C 13 176.240 0.002 . 1 . . . . . 180 VAL C . 51257 1 101 . 1 . 1 26 26 VAL CA C 13 62.595 0.059 . 1 . . . . . 180 VAL CA . 51257 1 102 . 1 . 1 26 26 VAL N N 15 122.374 0.005 . 1 . . . . . 180 VAL N . 51257 1 103 . 1 . 1 27 27 VAL H H 1 8.119 0.001 . 1 . . . . . 181 VAL H . 51257 1 104 . 1 . 1 27 27 VAL C C 13 175.936 0.006 . 1 . . . . . 181 VAL C . 51257 1 105 . 1 . 1 27 27 VAL CA C 13 62.488 0.009 . 1 . . . . . 181 VAL CA . 51257 1 106 . 1 . 1 27 27 VAL N N 15 123.805 0.010 . 1 . . . . . 181 VAL N . 51257 1 107 . 1 . 1 28 28 ALA H H 1 8.280 0.001 . 1 . . . . . 182 ALA H . 51257 1 108 . 1 . 1 28 28 ALA C C 13 177.537 0.004 . 1 . . . . . 182 ALA C . 51257 1 109 . 1 . 1 28 28 ALA CA C 13 52.827 0.037 . 1 . . . . . 182 ALA CA . 51257 1 110 . 1 . 1 28 28 ALA N N 15 127.864 0.002 . 1 . . . . . 182 ALA N . 51257 1 111 . 1 . 1 29 29 ALA H H 1 8.165 0.000 . 1 . . . . . 183 ALA H . 51257 1 112 . 1 . 1 29 29 ALA C C 13 177.849 0.003 . 1 . . . . . 183 ALA C . 51257 1 113 . 1 . 1 29 29 ALA CA C 13 52.701 0.034 . 1 . . . . . 183 ALA CA . 51257 1 114 . 1 . 1 29 29 ALA N N 15 123.305 0.004 . 1 . . . . . 183 ALA N . 51257 1 115 . 1 . 1 30 30 LEU H H 1 8.128 0.001 . 1 . . . . . 184 LEU H . 51257 1 116 . 1 . 1 30 30 LEU C C 13 177.626 0.003 . 1 . . . . . 184 LEU C . 51257 1 117 . 1 . 1 30 30 LEU CA C 13 55.562 0.004 . 1 . . . . . 184 LEU CA . 51257 1 118 . 1 . 1 30 30 LEU N N 15 121.552 0.008 . 1 . . . . . 184 LEU N . 51257 1 119 . 1 . 1 31 31 ARG H H 1 8.198 0.001 . 1 . . . . . 185 ARG H . 51257 1 120 . 1 . 1 31 31 ARG C C 13 176.213 0.001 . 1 . . . . . 185 ARG C . 51257 1 121 . 1 . 1 31 31 ARG CA C 13 56.338 0.011 . 1 . . . . . 185 ARG CA . 51257 1 122 . 1 . 1 31 31 ARG N N 15 121.746 0.003 . 1 . . . . . 185 ARG N . 51257 1 123 . 1 . 1 32 32 ALA H H 1 8.238 0.001 . 1 . . . . . 186 ALA H . 51257 1 124 . 1 . 1 32 32 ALA C C 13 177.653 0.002 . 1 . . . . . 186 ALA C . 51257 1 125 . 1 . 1 32 32 ALA CA C 13 52.807 0.010 . 1 . . . . . 186 ALA CA . 51257 1 126 . 1 . 1 32 32 ALA N N 15 125.131 0.016 . 1 . . . . . 186 ALA N . 51257 1 127 . 1 . 1 33 33 SER H H 1 8.138 0.000 . 1 . . . . . 187 SER H . 51257 1 128 . 1 . 1 33 33 SER C C 13 174.356 0.001 . 1 . . . . . 187 SER C . 51257 1 129 . 1 . 1 33 33 SER CA C 13 58.383 0.006 . 1 . . . . . 187 SER CA . 51257 1 130 . 1 . 1 33 33 SER N N 15 115.004 0.006 . 1 . . . . . 187 SER N . 51257 1 131 . 1 . 1 34 34 TYR H H 1 8.085 0.002 . 1 . . . . . 188 TYR H . 51257 1 132 . 1 . 1 34 34 TYR C C 13 175.557 0.007 . 1 . . . . . 188 TYR C . 51257 1 133 . 1 . 1 34 34 TYR CA C 13 58.190 0.003 . 1 . . . . . 188 TYR CA . 51257 1 134 . 1 . 1 34 34 TYR N N 15 122.113 0.004 . 1 . . . . . 188 TYR N . 51257 1 135 . 1 . 1 35 35 ASN H H 1 8.291 0.000 . 1 . . . . . 189 ASN H . 51257 1 136 . 1 . 1 35 35 ASN C C 13 174.236 0.006 . 1 . . . . . 189 ASN C . 51257 1 137 . 1 . 1 35 35 ASN CA C 13 53.187 0.047 . 1 . . . . . 189 ASN CA . 51257 1 138 . 1 . 1 35 35 ASN N N 15 119.999 0.016 . 1 . . . . . 189 ASN N . 51257 1 139 . 1 . 1 36 36 ASN H H 1 8.213 0.003 . 1 . . . . . 190 ASN H . 51257 1 140 . 1 . 1 36 36 ASN CA C 13 51.410 0.011 . 1 . . . . . 190 ASN CA . 51257 1 141 . 1 . 1 36 36 ASN N N 15 119.898 0.012 . 1 . . . . . 190 ASN N . 51257 1 142 . 1 . 1 37 37 PRO C C 13 176.808 0.003 . 1 . . . . . 191 PRO C . 51257 1 143 . 1 . 1 37 37 PRO CA C 13 63.655 0.005 . 1 . . . . . 191 PRO CA . 51257 1 144 . 1 . 1 38 38 HIS H H 1 8.421 0.001 . 1 . . . . . 192 HIS H . 51257 1 145 . 1 . 1 38 38 HIS C C 13 174.648 0.004 . 1 . . . . . 192 HIS C . 51257 1 146 . 1 . 1 38 38 HIS CA C 13 55.717 0.013 . 1 . . . . . 192 HIS CA . 51257 1 147 . 1 . 1 38 38 HIS N N 15 118.623 0.006 . 1 . . . . . 192 HIS N . 51257 1 148 . 1 . 1 39 39 ARG H H 1 8.145 0.001 . 1 . . . . . 193 ARG H . 51257 1 149 . 1 . 1 39 39 ARG C C 13 175.855 0.002 . 1 . . . . . 193 ARG C . 51257 1 150 . 1 . 1 39 39 ARG CA C 13 56.182 0.020 . 1 . . . . . 193 ARG CA . 51257 1 151 . 1 . 1 39 39 ARG N N 15 122.231 0.004 . 1 . . . . . 193 ARG N . 51257 1 152 . 1 . 1 40 40 ALA H H 1 8.362 0.001 . 1 . . . . . 194 ALA H . 51257 1 153 . 1 . 1 40 40 ALA C C 13 177.722 0.002 . 1 . . . . . 194 ALA C . 51257 1 154 . 1 . 1 40 40 ALA CA C 13 52.740 0.015 . 1 . . . . . 194 ALA CA . 51257 1 155 . 1 . 1 40 40 ALA N N 15 126.083 0.014 . 1 . . . . . 194 ALA N . 51257 1 156 . 1 . 1 41 41 VAL H H 1 8.000 0.001 . 1 . . . . . 195 VAL H . 51257 1 157 . 1 . 1 41 41 VAL C C 13 176.100 0.005 . 1 . . . . . 195 VAL C . 51257 1 158 . 1 . 1 41 41 VAL CA C 13 62.593 0.041 . 1 . . . . . 195 VAL CA . 51257 1 159 . 1 . 1 41 41 VAL N N 15 119.282 0.003 . 1 . . . . . 195 VAL N . 51257 1 160 . 1 . 1 42 42 GLU H H 1 8.353 0.004 . 1 . . . . . 196 GLU H . 51257 1 161 . 1 . 1 42 42 GLU C C 13 176.158 0.004 . 1 . . . . . 196 GLU C . 51257 1 162 . 1 . 1 42 42 GLU CA C 13 56.784 0.014 . 1 . . . . . 196 GLU CA . 51257 1 163 . 1 . 1 42 42 GLU N N 15 124.053 0.008 . 1 . . . . . 196 GLU N . 51257 1 164 . 1 . 1 43 43 TYR H H 1 8.043 0.000 . 1 . . . . . 197 TYR H . 51257 1 165 . 1 . 1 43 43 TYR C C 13 175.698 0.003 . 1 . . . . . 197 TYR C . 51257 1 166 . 1 . 1 43 43 TYR CA C 13 57.931 0.010 . 1 . . . . . 197 TYR CA . 51257 1 167 . 1 . 1 43 43 TYR N N 15 121.043 0.003 . 1 . . . . . 197 TYR N . 51257 1 168 . 1 . 1 44 44 LEU H H 1 8.125 0.000 . 1 . . . . . 198 LEU H . 51257 1 169 . 1 . 1 44 44 LEU C C 13 177.228 0.002 . 1 . . . . . 198 LEU C . 51257 1 170 . 1 . 1 44 44 LEU CA C 13 55.365 0.010 . 1 . . . . . 198 LEU CA . 51257 1 171 . 1 . 1 44 44 LEU N N 15 123.471 0.004 . 1 . . . . . 198 LEU N . 51257 1 172 . 1 . 1 45 45 LEU H H 1 8.188 0.001 . 1 . . . . . 199 LEU H . 51257 1 173 . 1 . 1 45 45 LEU C C 13 177.513 0.003 . 1 . . . . . 199 LEU C . 51257 1 174 . 1 . 1 45 45 LEU CA C 13 55.447 0.017 . 1 . . . . . 199 LEU CA . 51257 1 175 . 1 . 1 45 45 LEU N N 15 122.928 0.002 . 1 . . . . . 199 LEU N . 51257 1 176 . 1 . 1 46 46 THR H H 1 7.956 0.001 . 1 . . . . . 200 THR H . 51257 1 177 . 1 . 1 46 46 THR C C 13 175.089 0.001 . 1 . . . . . 200 THR C . 51257 1 178 . 1 . 1 46 46 THR CA C 13 61.879 0.006 . 1 . . . . . 200 THR CA . 51257 1 179 . 1 . 1 46 46 THR N N 15 113.286 0.009 . 1 . . . . . 200 THR N . 51257 1 180 . 1 . 1 47 47 GLY H H 1 8.330 0.001 . 1 . . . . . 201 GLY H . 51257 1 181 . 1 . 1 47 47 GLY C C 13 173.551 0.002 . 1 . . . . . 201 GLY C . 51257 1 182 . 1 . 1 47 47 GLY CA C 13 45.352 0.009 . 1 . . . . . 201 GLY CA . 51257 1 183 . 1 . 1 47 47 GLY N N 15 111.481 0.002 . 1 . . . . . 201 GLY N . 51257 1 184 . 1 . 1 48 48 ILE H H 1 7.954 0.001 . 1 . . . . . 202 ILE H . 51257 1 185 . 1 . 1 48 48 ILE CA C 13 58.967 0.011 . 1 . . . . . 202 ILE CA . 51257 1 186 . 1 . 1 48 48 ILE N N 15 121.412 0.004 . 1 . . . . . 202 ILE N . 51257 1 187 . 1 . 1 49 49 PRO C C 13 176.548 0.001 . 1 . . . . . 203 PRO C . 51257 1 188 . 1 . 1 49 49 PRO CA C 13 63.645 0.010 . 1 . . . . . 203 PRO CA . 51257 1 189 . 1 . 1 50 50 GLY H H 1 8.058 0.000 . 1 . . . . . 204 GLY H . 51257 1 190 . 1 . 1 50 50 GLY CA C 13 46.401 0.012 . 1 . . . . . 204 GLY CA . 51257 1 191 . 1 . 1 50 50 GLY N N 15 115.736 0.002 . 1 . . . . . 204 GLY N . 51257 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51257 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Backbone Chemical Shifts of UBA(1) in 5 M GdnHCl' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 8 '2D 1H-15N HSQC' . . . 51257 2 9 '3D HNCO' . . . 51257 2 10 '3D HNCA' . . . 51257 2 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 . . 51257 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 174.709 0.000 . 1 . . . . . 155 SER C . 51257 2 2 . 1 . 1 1 1 SER CA C 13 58.391 0.008 . 1 . . . . . 155 SER CA . 51257 2 3 . 1 . 1 2 2 THR H H 1 8.289 0.000 . 1 . . . . . 156 THR H . 51257 2 4 . 1 . 1 2 2 THR C C 13 174.388 0.002 . 1 . . . . . 156 THR C . 51257 2 5 . 1 . 1 2 2 THR CA C 13 62.172 0.006 . 1 . . . . . 156 THR CA . 51257 2 6 . 1 . 1 2 2 THR N N 15 116.874 0.001 . 1 . . . . . 156 THR N . 51257 2 7 . 1 . 1 3 3 LEU H H 1 8.271 0.000 . 1 . . . . . 157 LEU H . 51257 2 8 . 1 . 1 3 3 LEU C C 13 177.130 0.001 . 1 . . . . . 157 LEU C . 51257 2 9 . 1 . 1 3 3 LEU CA C 13 55.509 0.005 . 1 . . . . . 157 LEU CA . 51257 2 10 . 1 . 1 3 3 LEU N N 15 125.243 0.001 . 1 . . . . . 157 LEU N . 51257 2 11 . 1 . 1 4 4 VAL H H 1 8.136 0.001 . 1 . . . . . 158 VAL H . 51257 2 12 . 1 . 1 4 4 VAL C C 13 176.328 0.000 . 1 . . . . . 158 VAL C . 51257 2 13 . 1 . 1 4 4 VAL CA C 13 62.495 0.005 . 1 . . . . . 158 VAL CA . 51257 2 14 . 1 . 1 4 4 VAL N N 15 122.015 0.003 . 1 . . . . . 158 VAL N . 51257 2 15 . 1 . 1 5 5 THR H H 1 8.180 0.000 . 1 . . . . . 159 THR H . 51257 2 16 . 1 . 1 5 5 THR C C 13 175.063 0.001 . 1 . . . . . 159 THR C . 51257 2 17 . 1 . 1 5 5 THR CA C 13 61.878 0.009 . 1 . . . . . 159 THR CA . 51257 2 18 . 1 . 1 5 5 THR N N 15 117.698 0.004 . 1 . . . . . 159 THR N . 51257 2 19 . 1 . 1 6 6 GLY H H 1 8.425 0.000 . 1 . . . . . 160 GLY H . 51257 2 20 . 1 . 1 6 6 GLY C C 13 174.187 0.000 . 1 . . . . . 160 GLY C . 51257 2 21 . 1 . 1 6 6 GLY CA C 13 45.592 0.007 . 1 . . . . . 160 GLY CA . 51257 2 22 . 1 . 1 6 6 GLY N N 15 111.702 0.001 . 1 . . . . . 160 GLY N . 51257 2 23 . 1 . 1 7 7 SER H H 1 8.244 0.000 . 1 . . . . . 161 SER H . 51257 2 24 . 1 . 1 7 7 SER C C 13 174.864 0.001 . 1 . . . . . 161 SER C . 51257 2 25 . 1 . 1 7 7 SER CA C 13 58.594 0.006 . 1 . . . . . 161 SER CA . 51257 2 26 . 1 . 1 7 7 SER N N 15 116.134 0.001 . 1 . . . . . 161 SER N . 51257 2 27 . 1 . 1 8 8 GLU H H 1 8.616 0.000 . 1 . . . . . 162 GLU H . 51257 2 28 . 1 . 1 8 8 GLU C C 13 176.308 0.000 . 1 . . . . . 162 GLU C . 51257 2 29 . 1 . 1 8 8 GLU CA C 13 57.284 0.006 . 1 . . . . . 162 GLU CA . 51257 2 30 . 1 . 1 8 8 GLU N N 15 123.231 0.004 . 1 . . . . . 162 GLU N . 51257 2 31 . 1 . 1 9 9 TYR H H 1 8.038 0.000 . 1 . . . . . 163 TYR H . 51257 2 32 . 1 . 1 9 9 TYR C C 13 175.948 0.002 . 1 . . . . . 163 TYR C . 51257 2 33 . 1 . 1 9 9 TYR CA C 13 58.285 0.006 . 1 . . . . . 163 TYR CA . 51257 2 34 . 1 . 1 9 9 TYR N N 15 120.175 0.001 . 1 . . . . . 163 TYR N . 51257 2 35 . 1 . 1 10 10 GLU H H 1 8.249 0.000 . 1 . . . . . 164 GLU H . 51257 2 36 . 1 . 1 10 10 GLU C C 13 176.571 0.001 . 1 . . . . . 164 GLU C . 51257 2 37 . 1 . 1 10 10 GLU CA C 13 56.871 0.011 . 1 . . . . . 164 GLU CA . 51257 2 38 . 1 . 1 10 10 GLU N N 15 121.973 0.002 . 1 . . . . . 164 GLU N . 51257 2 39 . 1 . 1 11 11 THR H H 1 8.088 0.001 . 1 . . . . . 165 THR H . 51257 2 40 . 1 . 1 11 11 THR C C 13 174.618 0.001 . 1 . . . . . 165 THR C . 51257 2 41 . 1 . 1 11 11 THR CA C 13 62.157 0.005 . 1 . . . . . 165 THR CA . 51257 2 42 . 1 . 1 11 11 THR N N 15 115.012 0.001 . 1 . . . . . 165 THR N . 51257 2 43 . 1 . 1 12 12 MET H H 1 8.365 0.000 . 1 . . . . . 166 MET H . 51257 2 44 . 1 . 1 12 12 MET C C 13 176.204 0.000 . 1 . . . . . 166 MET C . 51257 2 45 . 1 . 1 12 12 MET CA C 13 55.972 0.003 . 1 . . . . . 166 MET CA . 51257 2 46 . 1 . 1 12 12 MET N N 15 123.110 0.001 . 1 . . . . . 166 MET N . 51257 2 47 . 1 . 1 13 13 LEU H H 1 8.243 0.000 . 1 . . . . . 167 LEU H . 51257 2 48 . 1 . 1 13 13 LEU C C 13 177.544 0.001 . 1 . . . . . 167 LEU C . 51257 2 49 . 1 . 1 13 13 LEU CA C 13 55.697 0.006 . 1 . . . . . 167 LEU CA . 51257 2 50 . 1 . 1 13 13 LEU N N 15 123.568 0.003 . 1 . . . . . 167 LEU N . 51257 2 51 . 1 . 1 14 14 THR H H 1 8.005 0.000 . 1 . . . . . 168 THR H . 51257 2 52 . 1 . 1 14 14 THR C C 13 174.684 0.001 . 1 . . . . . 168 THR C . 51257 2 53 . 1 . 1 14 14 THR CA C 13 62.240 0.006 . 1 . . . . . 168 THR CA . 51257 2 54 . 1 . 1 14 14 THR N N 15 114.571 0.003 . 1 . . . . . 168 THR N . 51257 2 55 . 1 . 1 15 15 GLU H H 1 8.345 0.000 . 1 . . . . . 169 GLU H . 51257 2 56 . 1 . 1 15 15 GLU C C 13 176.449 0.001 . 1 . . . . . 169 GLU C . 51257 2 57 . 1 . 1 15 15 GLU CA C 13 56.845 0.006 . 1 . . . . . 169 GLU CA . 51257 2 58 . 1 . 1 15 15 GLU N N 15 123.438 0.002 . 1 . . . . . 169 GLU N . 51257 2 59 . 1 . 1 16 16 ILE H H 1 8.083 0.000 . 1 . . . . . 170 ILE H . 51257 2 60 . 1 . 1 16 16 ILE C C 13 176.477 0.000 . 1 . . . . . 170 ILE C . 51257 2 61 . 1 . 1 16 16 ILE CA C 13 61.623 0.004 . 1 . . . . . 170 ILE CA . 51257 2 62 . 1 . 1 16 16 ILE N N 15 121.674 0.004 . 1 . . . . . 170 ILE N . 51257 2 63 . 1 . 1 17 17 MET H H 1 8.361 0.000 . 1 . . . . . 171 MET H . 51257 2 64 . 1 . 1 17 17 MET C C 13 176.279 0.001 . 1 . . . . . 171 MET C . 51257 2 65 . 1 . 1 17 17 MET CA C 13 55.763 0.003 . 1 . . . . . 171 MET CA . 51257 2 66 . 1 . 1 17 17 MET N N 15 124.326 0.003 . 1 . . . . . 171 MET N . 51257 2 67 . 1 . 1 18 18 SER H H 1 8.212 0.000 . 1 . . . . . 172 SER H . 51257 2 68 . 1 . 1 18 18 SER C C 13 174.641 0.002 . 1 . . . . . 172 SER C . 51257 2 69 . 1 . 1 18 18 SER CA C 13 58.508 0.004 . 1 . . . . . 172 SER CA . 51257 2 70 . 1 . 1 18 18 SER N N 15 117.230 0.002 . 1 . . . . . 172 SER N . 51257 2 71 . 1 . 1 19 19 MET H H 1 8.390 0.001 . 1 . . . . . 173 MET H . 51257 2 72 . 1 . 1 19 19 MET C C 13 176.641 0.001 . 1 . . . . . 173 MET C . 51257 2 73 . 1 . 1 19 19 MET CA C 13 55.888 0.004 . 1 . . . . . 173 MET CA . 51257 2 74 . 1 . 1 19 19 MET N N 15 122.475 0.003 . 1 . . . . . 173 MET N . 51257 2 75 . 1 . 1 20 20 GLY H H 1 8.328 0.000 . 1 . . . . . 174 GLY H . 51257 2 76 . 1 . 1 20 20 GLY C C 13 173.813 0.001 . 1 . . . . . 174 GLY C . 51257 2 77 . 1 . 1 20 20 GLY CA C 13 45.569 0.007 . 1 . . . . . 174 GLY CA . 51257 2 78 . 1 . 1 20 20 GLY N N 15 109.967 0.001 . 1 . . . . . 174 GLY N . 51257 2 79 . 1 . 1 21 21 TYR H H 1 7.997 0.000 . 1 . . . . . 175 TYR H . 51257 2 80 . 1 . 1 21 21 TYR C C 13 175.926 0.001 . 1 . . . . . 175 TYR C . 51257 2 81 . 1 . 1 21 21 TYR CA C 13 58.166 0.004 . 1 . . . . . 175 TYR CA . 51257 2 82 . 1 . 1 21 21 TYR N N 15 120.453 0.001 . 1 . . . . . 175 TYR N . 51257 2 83 . 1 . 1 22 22 GLU H H 1 8.400 0.000 . 1 . . . . . 176 GLU H . 51257 2 84 . 1 . 1 22 22 GLU C C 13 176.283 0.000 . 1 . . . . . 176 GLU C . 51257 2 85 . 1 . 1 22 22 GLU CA C 13 56.707 0.006 . 1 . . . . . 176 GLU CA . 51257 2 86 . 1 . 1 22 22 GLU N N 15 122.802 0.002 . 1 . . . . . 176 GLU N . 51257 2 87 . 1 . 1 23 23 ARG H H 1 8.244 0.000 . 1 . . . . . 177 ARG H . 51257 2 88 . 1 . 1 23 23 ARG C C 13 176.275 0.001 . 1 . . . . . 177 ARG C . 51257 2 89 . 1 . 1 23 23 ARG CA C 13 56.404 0.001 . 1 . . . . . 177 ARG CA . 51257 2 90 . 1 . 1 23 23 ARG N N 15 122.222 0.002 . 1 . . . . . 177 ARG N . 51257 2 91 . 1 . 1 24 24 GLU H H 1 8.430 0.000 . 1 . . . . . 178 GLU H . 51257 2 92 . 1 . 1 24 24 GLU C C 13 176.355 0.002 . 1 . . . . . 178 GLU C . 51257 2 93 . 1 . 1 24 24 GLU CA C 13 56.762 0.010 . 1 . . . . . 178 GLU CA . 51257 2 94 . 1 . 1 24 24 GLU N N 15 122.412 0.002 . 1 . . . . . 178 GLU N . 51257 2 95 . 1 . 1 25 25 ARG H H 1 8.320 0.001 . 1 . . . . . 179 ARG H . 51257 2 96 . 1 . 1 25 25 ARG C C 13 176.210 0.000 . 1 . . . . . 179 ARG C . 51257 2 97 . 1 . 1 25 25 ARG CA C 13 56.321 0.008 . 1 . . . . . 179 ARG CA . 51257 2 98 . 1 . 1 25 25 ARG N N 15 122.816 0.005 . 1 . . . . . 179 ARG N . 51257 2 99 . 1 . 1 26 26 VAL H H 1 8.162 0.000 . 1 . . . . . 180 VAL H . 51257 2 100 . 1 . 1 26 26 VAL C C 13 176.169 0.001 . 1 . . . . . 180 VAL C . 51257 2 101 . 1 . 1 26 26 VAL CA C 13 62.554 0.005 . 1 . . . . . 180 VAL CA . 51257 2 102 . 1 . 1 26 26 VAL N N 15 122.504 0.002 . 1 . . . . . 180 VAL N . 51257 2 103 . 1 . 1 27 27 VAL H H 1 8.103 0.001 . 1 . . . . . 181 VAL H . 51257 2 104 . 1 . 1 27 27 VAL C C 13 175.857 0.001 . 1 . . . . . 181 VAL C . 51257 2 105 . 1 . 1 27 27 VAL CA C 13 62.330 0.011 . 1 . . . . . 181 VAL CA . 51257 2 106 . 1 . 1 27 27 VAL N N 15 123.968 0.005 . 1 . . . . . 181 VAL N . 51257 2 107 . 1 . 1 28 28 ALA H H 1 8.280 0.000 . 1 . . . . . 182 ALA H . 51257 2 108 . 1 . 1 28 28 ALA C C 13 177.399 0.001 . 1 . . . . . 182 ALA C . 51257 2 109 . 1 . 1 28 28 ALA CA C 13 52.740 0.006 . 1 . . . . . 182 ALA CA . 51257 2 110 . 1 . 1 28 28 ALA N N 15 128.011 0.003 . 1 . . . . . 182 ALA N . 51257 2 111 . 1 . 1 29 29 ALA H H 1 8.171 0.000 . 1 . . . . . 183 ALA H . 51257 2 112 . 1 . 1 29 29 ALA C C 13 177.745 0.000 . 1 . . . . . 183 ALA C . 51257 2 113 . 1 . 1 29 29 ALA CA C 13 52.651 0.007 . 1 . . . . . 183 ALA CA . 51257 2 114 . 1 . 1 29 29 ALA N N 15 123.541 0.001 . 1 . . . . . 183 ALA N . 51257 2 115 . 1 . 1 30 30 LEU H H 1 8.132 0.000 . 1 . . . . . 184 LEU H . 51257 2 116 . 1 . 1 30 30 LEU C C 13 177.540 0.001 . 1 . . . . . 184 LEU C . 51257 2 117 . 1 . 1 30 30 LEU CA C 13 55.505 0.005 . 1 . . . . . 184 LEU CA . 51257 2 118 . 1 . 1 30 30 LEU N N 15 121.819 0.002 . 1 . . . . . 184 LEU N . 51257 2 119 . 1 . 1 31 31 ARG H H 1 8.218 0.000 . 1 . . . . . 185 ARG H . 51257 2 120 . 1 . 1 31 31 ARG C C 13 176.129 0.000 . 1 . . . . . 185 ARG C . 51257 2 121 . 1 . 1 31 31 ARG CA C 13 56.268 0.006 . 1 . . . . . 185 ARG CA . 51257 2 122 . 1 . 1 31 31 ARG N N 15 121.930 0.001 . 1 . . . . . 185 ARG N . 51257 2 123 . 1 . 1 32 32 ALA H H 1 8.252 0.001 . 1 . . . . . 186 ALA H . 51257 2 124 . 1 . 1 32 32 ALA C C 13 177.584 0.001 . 1 . . . . . 186 ALA C . 51257 2 125 . 1 . 1 32 32 ALA CA C 13 52.752 0.006 . 1 . . . . . 186 ALA CA . 51257 2 126 . 1 . 1 32 32 ALA N N 15 125.371 0.001 . 1 . . . . . 186 ALA N . 51257 2 127 . 1 . 1 33 33 SER H H 1 8.155 0.000 . 1 . . . . . 187 SER H . 51257 2 128 . 1 . 1 33 33 SER C C 13 174.318 0.001 . 1 . . . . . 187 SER C . 51257 2 129 . 1 . 1 33 33 SER CA C 13 58.372 0.004 . 1 . . . . . 187 SER CA . 51257 2 130 . 1 . 1 33 33 SER N N 15 115.291 0.001 . 1 . . . . . 187 SER N . 51257 2 131 . 1 . 1 34 34 TYR H H 1 8.113 0.000 . 1 . . . . . 188 TYR H . 51257 2 132 . 1 . 1 34 34 TYR C C 13 175.551 0.003 . 1 . . . . . 188 TYR C . 51257 2 133 . 1 . 1 34 34 TYR CA C 13 58.159 0.006 . 1 . . . . . 188 TYR CA . 51257 2 134 . 1 . 1 34 34 TYR N N 15 122.278 0.001 . 1 . . . . . 188 TYR N . 51257 2 135 . 1 . 1 35 35 ASN H H 1 8.290 0.001 . 1 . . . . . 189 ASN H . 51257 2 136 . 1 . 1 35 35 ASN C C 13 174.269 0.001 . 1 . . . . . 189 ASN C . 51257 2 137 . 1 . 1 35 35 ASN CA C 13 53.181 0.002 . 1 . . . . . 189 ASN CA . 51257 2 138 . 1 . 1 35 35 ASN N N 15 120.193 0.002 . 1 . . . . . 189 ASN N . 51257 2 139 . 1 . 1 36 36 ASN H H 1 8.240 0.000 . 1 . . . . . 190 ASN H . 51257 2 140 . 1 . 1 36 36 ASN CA C 13 51.458 0.007 . 1 . . . . . 190 ASN CA . 51257 2 141 . 1 . 1 36 36 ASN N N 15 120.002 0.002 . 1 . . . . . 190 ASN N . 51257 2 142 . 1 . 1 37 37 PRO C C 13 176.753 0.001 . 1 . . . . . 191 PRO C . 51257 2 143 . 1 . 1 37 37 PRO CA C 13 63.655 0.003 . 1 . . . . . 191 PRO CA . 51257 2 144 . 1 . 1 38 38 HIS H H 1 8.428 0.002 . 1 . . . . . 192 HIS H . 51257 2 145 . 1 . 1 38 38 HIS C C 13 174.610 0.001 . 1 . . . . . 192 HIS C . 51257 2 146 . 1 . 1 38 38 HIS CA C 13 55.717 0.007 . 1 . . . . . 192 HIS CA . 51257 2 147 . 1 . 1 38 38 HIS N N 15 118.778 0.003 . 1 . . . . . 192 HIS N . 51257 2 148 . 1 . 1 39 39 ARG H H 1 8.163 0.001 . 1 . . . . . 193 ARG H . 51257 2 149 . 1 . 1 39 39 ARG C C 13 175.815 0.001 . 1 . . . . . 193 ARG C . 51257 2 150 . 1 . 1 39 39 ARG CA C 13 56.145 0.007 . 1 . . . . . 193 ARG CA . 51257 2 151 . 1 . 1 39 39 ARG N N 15 122.334 0.002 . 1 . . . . . 193 ARG N . 51257 2 152 . 1 . 1 40 40 ALA H H 1 8.368 0.000 . 1 . . . . . 194 ALA H . 51257 2 153 . 1 . 1 40 40 ALA C C 13 177.644 0.001 . 1 . . . . . 194 ALA C . 51257 2 154 . 1 . 1 40 40 ALA CA C 13 52.675 0.005 . 1 . . . . . 194 ALA CA . 51257 2 155 . 1 . 1 40 40 ALA N N 15 126.270 0.002 . 1 . . . . . 194 ALA N . 51257 2 156 . 1 . 1 41 41 VAL H H 1 8.005 0.000 . 1 . . . . . 195 VAL H . 51257 2 157 . 1 . 1 41 41 VAL C C 13 176.030 0.000 . 1 . . . . . 195 VAL C . 51257 2 158 . 1 . 1 41 41 VAL CA C 13 62.506 0.001 . 1 . . . . . 195 VAL CA . 51257 2 159 . 1 . 1 41 41 VAL N N 15 119.445 0.003 . 1 . . . . . 195 VAL N . 51257 2 160 . 1 . 1 42 42 GLU H H 1 8.354 0.000 . 1 . . . . . 196 GLU H . 51257 2 161 . 1 . 1 42 42 GLU C C 13 176.065 0.000 . 1 . . . . . 196 GLU C . 51257 2 162 . 1 . 1 42 42 GLU CA C 13 56.762 0.005 . 1 . . . . . 196 GLU CA . 51257 2 163 . 1 . 1 42 42 GLU N N 15 124.227 0.004 . 1 . . . . . 196 GLU N . 51257 2 164 . 1 . 1 43 43 TYR H H 1 8.045 0.000 . 1 . . . . . 197 TYR H . 51257 2 165 . 1 . 1 43 43 TYR C C 13 175.613 0.001 . 1 . . . . . 197 TYR C . 51257 2 166 . 1 . 1 43 43 TYR CA C 13 57.869 0.004 . 1 . . . . . 197 TYR CA . 51257 2 167 . 1 . 1 43 43 TYR N N 15 121.196 0.002 . 1 . . . . . 197 TYR N . 51257 2 168 . 1 . 1 44 44 LEU H H 1 8.150 0.000 . 1 . . . . . 198 LEU H . 51257 2 169 . 1 . 1 44 44 LEU C C 13 177.162 0.000 . 1 . . . . . 198 LEU C . 51257 2 170 . 1 . 1 44 44 LEU CA C 13 55.316 0.004 . 1 . . . . . 198 LEU CA . 51257 2 171 . 1 . 1 44 44 LEU N N 15 123.687 0.002 . 1 . . . . . 198 LEU N . 51257 2 172 . 1 . 1 45 45 LEU H H 1 8.212 0.000 . 1 . . . . . 199 LEU H . 51257 2 173 . 1 . 1 45 45 LEU C C 13 177.447 0.001 . 1 . . . . . 199 LEU C . 51257 2 174 . 1 . 1 45 45 LEU CA C 13 55.408 0.005 . 1 . . . . . 199 LEU CA . 51257 2 175 . 1 . 1 45 45 LEU N N 15 123.259 0.002 . 1 . . . . . 199 LEU N . 51257 2 176 . 1 . 1 46 46 THR H H 1 7.962 0.000 . 1 . . . . . 200 THR H . 51257 2 177 . 1 . 1 46 46 THR C C 13 175.074 0.001 . 1 . . . . . 200 THR C . 51257 2 178 . 1 . 1 46 46 THR CA C 13 61.833 0.004 . 1 . . . . . 200 THR CA . 51257 2 179 . 1 . 1 46 46 THR N N 15 113.561 0.001 . 1 . . . . . 200 THR N . 51257 2 180 . 1 . 1 47 47 GLY H H 1 8.344 0.000 . 1 . . . . . 201 GLY H . 51257 2 181 . 1 . 1 47 47 GLY C C 13 173.522 0.003 . 1 . . . . . 201 GLY C . 51257 2 182 . 1 . 1 47 47 GLY CA C 13 45.396 0.004 . 1 . . . . . 201 GLY CA . 51257 2 183 . 1 . 1 47 47 GLY N N 15 111.605 0.002 . 1 . . . . . 201 GLY N . 51257 2 184 . 1 . 1 48 48 ILE H H 1 7.950 0.000 . 1 . . . . . 202 ILE H . 51257 2 185 . 1 . 1 48 48 ILE CA C 13 59.003 0.003 . 1 . . . . . 202 ILE CA . 51257 2 186 . 1 . 1 48 48 ILE N N 15 121.314 0.001 . 1 . . . . . 202 ILE N . 51257 2 187 . 1 . 1 49 49 PRO C C 13 176.553 0.001 . 1 . . . . . 203 PRO C . 51257 2 188 . 1 . 1 49 49 PRO CA C 13 63.664 0.005 . 1 . . . . . 203 PRO CA . 51257 2 189 . 1 . 1 50 50 GLY H H 1 8.079 0.000 . 1 . . . . . 204 GLY H . 51257 2 190 . 1 . 1 50 50 GLY CA C 13 46.459 0.005 . 1 . . . . . 204 GLY CA . 51257 2 191 . 1 . 1 50 50 GLY N N 15 115.863 0.002 . 1 . . . . . 204 GLY N . 51257 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51257 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Backbone Chemical Shifts of UBA(1) in 6 M GdnHCl' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 11 '3D HNCO' . . . 51257 3 16 '2D 1H-15N HSQC' . . . 51257 3 17 '3D HNCA' . . . 51257 3 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 . . 51257 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 174.674 0.003 . 1 . . . . . 155 SER C . 51257 3 2 . 1 . 1 1 1 SER CA C 13 58.379 0.014 . 1 . . . . . 155 SER CA . 51257 3 3 . 1 . 1 2 2 THR H H 1 8.289 0.001 . 1 . . . . . 156 THR H . 51257 3 4 . 1 . 1 2 2 THR C C 13 174.360 0.002 . 1 . . . . . 156 THR C . 51257 3 5 . 1 . 1 2 2 THR CA C 13 62.160 0.007 . 1 . . . . . 156 THR CA . 51257 3 6 . 1 . 1 2 2 THR N N 15 116.935 0.001 . 1 . . . . . 156 THR N . 51257 3 7 . 1 . 1 3 3 LEU H H 1 8.272 0.000 . 1 . . . . . 157 LEU H . 51257 3 8 . 1 . 1 3 3 LEU C C 13 177.086 0.003 . 1 . . . . . 157 LEU C . 51257 3 9 . 1 . 1 3 3 LEU CA C 13 55.514 0.008 . 1 . . . . . 157 LEU CA . 51257 3 10 . 1 . 1 3 3 LEU N N 15 125.333 0.001 . 1 . . . . . 157 LEU N . 51257 3 11 . 1 . 1 4 4 VAL H H 1 8.140 0.001 . 1 . . . . . 158 VAL H . 51257 3 12 . 1 . 1 4 4 VAL C C 13 176.311 0.003 . 1 . . . . . 158 VAL C . 51257 3 13 . 1 . 1 4 4 VAL CA C 13 62.477 0.003 . 1 . . . . . 158 VAL CA . 51257 3 14 . 1 . 1 4 4 VAL N N 15 122.140 0.006 . 1 . . . . . 158 VAL N . 51257 3 15 . 1 . 1 5 5 THR H H 1 8.180 0.000 . 1 . . . . . 159 THR H . 51257 3 16 . 1 . 1 5 5 THR C C 13 175.042 0.005 . 1 . . . . . 159 THR C . 51257 3 17 . 1 . 1 5 5 THR CA C 13 61.852 0.007 . 1 . . . . . 159 THR CA . 51257 3 18 . 1 . 1 5 5 THR N N 15 117.773 0.003 . 1 . . . . . 159 THR N . 51257 3 19 . 1 . 1 6 6 GLY H H 1 8.420 0.000 . 1 . . . . . 160 GLY H . 51257 3 20 . 1 . 1 6 6 GLY C C 13 174.124 0.003 . 1 . . . . . 160 GLY C . 51257 3 21 . 1 . 1 6 6 GLY CA C 13 45.604 0.003 . 1 . . . . . 160 GLY CA . 51257 3 22 . 1 . 1 6 6 GLY N N 15 111.783 0.001 . 1 . . . . . 160 GLY N . 51257 3 23 . 1 . 1 7 7 SER H H 1 8.241 0.000 . 1 . . . . . 161 SER H . 51257 3 24 . 1 . 1 7 7 SER C C 13 174.809 0.002 . 1 . . . . . 161 SER C . 51257 3 25 . 1 . 1 7 7 SER CA C 13 58.557 0.007 . 1 . . . . . 161 SER CA . 51257 3 26 . 1 . 1 7 7 SER N N 15 116.209 0.002 . 1 . . . . . 161 SER N . 51257 3 27 . 1 . 1 8 8 GLU H H 1 8.612 0.000 . 1 . . . . . 162 GLU H . 51257 3 28 . 1 . 1 8 8 GLU C C 13 176.249 0.003 . 1 . . . . . 162 GLU C . 51257 3 29 . 1 . 1 8 8 GLU CA C 13 57.240 0.006 . 1 . . . . . 162 GLU CA . 51257 3 30 . 1 . 1 8 8 GLU N N 15 123.346 0.004 . 1 . . . . . 162 GLU N . 51257 3 31 . 1 . 1 9 9 TYR H H 1 8.043 0.001 . 1 . . . . . 163 TYR H . 51257 3 32 . 1 . 1 9 9 TYR C C 13 175.913 0.004 . 1 . . . . . 163 TYR C . 51257 3 33 . 1 . 1 9 9 TYR CA C 13 58.221 0.005 . 1 . . . . . 163 TYR CA . 51257 3 34 . 1 . 1 9 9 TYR N N 15 120.250 0.003 . 1 . . . . . 163 TYR N . 51257 3 35 . 1 . 1 10 10 GLU H H 1 8.271 0.000 . 1 . . . . . 164 GLU H . 51257 3 36 . 1 . 1 10 10 GLU C C 13 176.507 0.004 . 1 . . . . . 164 GLU C . 51257 3 37 . 1 . 1 10 10 GLU CA C 13 56.790 0.010 . 1 . . . . . 164 GLU CA . 51257 3 38 . 1 . 1 10 10 GLU N N 15 122.202 0.004 . 1 . . . . . 164 GLU N . 51257 3 39 . 1 . 1 11 11 THR H H 1 8.097 0.000 . 1 . . . . . 165 THR H . 51257 3 40 . 1 . 1 11 11 THR C C 13 174.557 0.004 . 1 . . . . . 165 THR C . 51257 3 41 . 1 . 1 11 11 THR CA C 13 62.045 0.003 . 1 . . . . . 165 THR CA . 51257 3 42 . 1 . 1 11 11 THR N N 15 115.113 0.004 . 1 . . . . . 165 THR N . 51257 3 43 . 1 . 1 12 12 MET H H 1 8.380 0.000 . 1 . . . . . 166 MET H . 51257 3 44 . 1 . 1 12 12 MET C C 13 176.126 0.003 . 1 . . . . . 166 MET C . 51257 3 45 . 1 . 1 12 12 MET CA C 13 55.927 0.003 . 1 . . . . . 166 MET CA . 51257 3 46 . 1 . 1 12 12 MET N N 15 123.293 0.003 . 1 . . . . . 166 MET N . 51257 3 47 . 1 . 1 13 13 LEU H H 1 8.261 0.000 . 1 . . . . . 167 LEU H . 51257 3 48 . 1 . 1 13 13 LEU C C 13 177.487 0.003 . 1 . . . . . 167 LEU C . 51257 3 49 . 1 . 1 13 13 LEU CA C 13 55.628 0.011 . 1 . . . . . 167 LEU CA . 51257 3 50 . 1 . 1 13 13 LEU N N 15 123.838 0.003 . 1 . . . . . 167 LEU N . 51257 3 51 . 1 . 1 14 14 THR H H 1 8.026 0.000 . 1 . . . . . 168 THR H . 51257 3 52 . 1 . 1 14 14 THR C C 13 174.621 0.004 . 1 . . . . . 168 THR C . 51257 3 53 . 1 . 1 14 14 THR CA C 13 62.141 0.005 . 1 . . . . . 168 THR CA . 51257 3 54 . 1 . 1 14 14 THR N N 15 114.821 0.005 . 1 . . . . . 168 THR N . 51257 3 55 . 1 . 1 15 15 GLU H H 1 8.365 0.000 . 1 . . . . . 169 GLU H . 51257 3 56 . 1 . 1 15 15 GLU C C 13 176.358 0.003 . 1 . . . . . 169 GLU C . 51257 3 57 . 1 . 1 15 15 GLU CA C 13 56.757 0.005 . 1 . . . . . 169 GLU CA . 51257 3 58 . 1 . 1 15 15 GLU N N 15 123.649 0.004 . 1 . . . . . 169 GLU N . 51257 3 59 . 1 . 1 16 16 ILE H H 1 8.095 0.001 . 1 . . . . . 170 ILE H . 51257 3 60 . 1 . 1 16 16 ILE C C 13 176.392 0.003 . 1 . . . . . 170 ILE C . 51257 3 61 . 1 . 1 16 16 ILE CA C 13 61.540 0.004 . 1 . . . . . 170 ILE CA . 51257 3 62 . 1 . 1 16 16 ILE N N 15 121.913 0.007 . 1 . . . . . 170 ILE N . 51257 3 63 . 1 . 1 17 17 MET H H 1 8.377 0.001 . 1 . . . . . 171 MET H . 51257 3 64 . 1 . 1 17 17 MET C C 13 176.214 0.002 . 1 . . . . . 171 MET C . 51257 3 65 . 1 . 1 17 17 MET CA C 13 55.720 0.007 . 1 . . . . . 171 MET CA . 51257 3 66 . 1 . 1 17 17 MET N N 15 124.664 0.007 . 1 . . . . . 171 MET N . 51257 3 67 . 1 . 1 18 18 SER H H 1 8.231 0.001 . 1 . . . . . 172 SER H . 51257 3 68 . 1 . 1 18 18 SER C C 13 174.604 0.003 . 1 . . . . . 172 SER C . 51257 3 69 . 1 . 1 18 18 SER CA C 13 58.456 0.007 . 1 . . . . . 172 SER CA . 51257 3 70 . 1 . 1 18 18 SER N N 15 117.454 0.005 . 1 . . . . . 172 SER N . 51257 3 71 . 1 . 1 19 19 MET H H 1 8.409 0.001 . 1 . . . . . 173 MET H . 51257 3 72 . 1 . 1 19 19 MET C C 13 176.609 0.002 . 1 . . . . . 173 MET C . 51257 3 73 . 1 . 1 19 19 MET CA C 13 55.886 0.006 . 1 . . . . . 173 MET CA . 51257 3 74 . 1 . 1 19 19 MET N N 15 122.650 0.003 . 1 . . . . . 173 MET N . 51257 3 75 . 1 . 1 20 20 GLY H H 1 8.333 0.000 . 1 . . . . . 174 GLY H . 51257 3 76 . 1 . 1 20 20 GLY C C 13 173.761 0.002 . 1 . . . . . 174 GLY C . 51257 3 77 . 1 . 1 20 20 GLY CA C 13 45.590 0.004 . 1 . . . . . 174 GLY CA . 51257 3 78 . 1 . 1 20 20 GLY N N 15 110.134 0.003 . 1 . . . . . 174 GLY N . 51257 3 79 . 1 . 1 21 21 TYR H H 1 8.010 0.000 . 1 . . . . . 175 TYR H . 51257 3 80 . 1 . 1 21 21 TYR C C 13 175.900 0.002 . 1 . . . . . 175 TYR C . 51257 3 81 . 1 . 1 21 21 TYR CA C 13 58.148 0.006 . 1 . . . . . 175 TYR CA . 51257 3 82 . 1 . 1 21 21 TYR N N 15 120.583 0.002 . 1 . . . . . 175 TYR N . 51257 3 83 . 1 . 1 22 22 GLU H H 1 8.406 0.000 . 1 . . . . . 176 GLU H . 51257 3 84 . 1 . 1 22 22 GLU C C 13 176.261 0.002 . 1 . . . . . 176 GLU C . 51257 3 85 . 1 . 1 22 22 GLU CA C 13 56.694 0.007 . 1 . . . . . 176 GLU CA . 51257 3 86 . 1 . 1 22 22 GLU N N 15 122.933 0.003 . 1 . . . . . 176 GLU N . 51257 3 87 . 1 . 1 23 23 ARG H H 1 8.253 0.001 . 1 . . . . . 177 ARG H . 51257 3 88 . 1 . 1 23 23 ARG C C 13 176.231 0.004 . 1 . . . . . 177 ARG C . 51257 3 89 . 1 . 1 23 23 ARG CA C 13 56.343 0.016 . 1 . . . . . 177 ARG CA . 51257 3 90 . 1 . 1 23 23 ARG N N 15 122.345 0.005 . 1 . . . . . 177 ARG N . 51257 3 91 . 1 . 1 24 24 GLU H H 1 8.438 0.001 . 1 . . . . . 178 GLU H . 51257 3 92 . 1 . 1 24 24 GLU C C 13 176.318 0.003 . 1 . . . . . 178 GLU C . 51257 3 93 . 1 . 1 24 24 GLU CA C 13 56.732 0.004 . 1 . . . . . 178 GLU CA . 51257 3 94 . 1 . 1 24 24 GLU N N 15 122.642 0.005 . 1 . . . . . 178 GLU N . 51257 3 95 . 1 . 1 25 25 ARG H H 1 8.339 0.000 . 1 . . . . . 179 ARG H . 51257 3 96 . 1 . 1 25 25 ARG C C 13 176.152 0.003 . 1 . . . . . 179 ARG C . 51257 3 97 . 1 . 1 25 25 ARG CA C 13 56.273 0.004 . 1 . . . . . 179 ARG CA . 51257 3 98 . 1 . 1 25 25 ARG N N 15 123.005 0.004 . 1 . . . . . 179 ARG N . 51257 3 99 . 1 . 1 26 26 VAL H H 1 8.172 0.000 . 1 . . . . . 180 VAL H . 51257 3 100 . 1 . 1 26 26 VAL C C 13 176.122 0.002 . 1 . . . . . 180 VAL C . 51257 3 101 . 1 . 1 26 26 VAL CA C 13 62.488 0.004 . 1 . . . . . 180 VAL CA . 51257 3 102 . 1 . 1 26 26 VAL N N 15 122.625 0.004 . 1 . . . . . 180 VAL N . 51257 3 103 . 1 . 1 27 27 VAL H H 1 8.104 0.000 . 1 . . . . . 181 VAL H . 51257 3 104 . 1 . 1 27 27 VAL C C 13 175.788 0.002 . 1 . . . . . 181 VAL C . 51257 3 105 . 1 . 1 27 27 VAL CA C 13 62.249 0.005 . 1 . . . . . 181 VAL CA . 51257 3 106 . 1 . 1 27 27 VAL N N 15 124.087 0.005 . 1 . . . . . 181 VAL N . 51257 3 107 . 1 . 1 28 28 ALA H H 1 8.288 0.001 . 1 . . . . . 182 ALA H . 51257 3 108 . 1 . 1 28 28 ALA C C 13 177.308 0.002 . 1 . . . . . 182 ALA C . 51257 3 109 . 1 . 1 28 28 ALA CA C 13 52.654 0.006 . 1 . . . . . 182 ALA CA . 51257 3 110 . 1 . 1 28 28 ALA N N 15 128.180 0.005 . 1 . . . . . 182 ALA N . 51257 3 111 . 1 . 1 29 29 ALA H H 1 8.183 0.001 . 1 . . . . . 183 ALA H . 51257 3 112 . 1 . 1 29 29 ALA C C 13 177.669 0.003 . 1 . . . . . 183 ALA C . 51257 3 113 . 1 . 1 29 29 ALA CA C 13 52.594 0.005 . 1 . . . . . 183 ALA CA . 51257 3 114 . 1 . 1 29 29 ALA N N 15 123.782 0.004 . 1 . . . . . 183 ALA N . 51257 3 115 . 1 . 1 30 30 LEU H H 1 8.147 0.001 . 1 . . . . . 184 LEU H . 51257 3 116 . 1 . 1 30 30 LEU C C 13 177.483 0.002 . 1 . . . . . 184 LEU C . 51257 3 117 . 1 . 1 30 30 LEU CA C 13 55.481 0.010 . 1 . . . . . 184 LEU CA . 51257 3 118 . 1 . 1 30 30 LEU N N 15 122.075 0.006 . 1 . . . . . 184 LEU N . 51257 3 119 . 1 . 1 31 31 ARG H H 1 8.239 0.001 . 1 . . . . . 185 ARG H . 51257 3 120 . 1 . 1 31 31 ARG C C 13 176.070 0.002 . 1 . . . . . 185 ARG C . 51257 3 121 . 1 . 1 31 31 ARG CA C 13 56.215 0.010 . 1 . . . . . 185 ARG CA . 51257 3 122 . 1 . 1 31 31 ARG N N 15 122.109 0.004 . 1 . . . . . 185 ARG N . 51257 3 123 . 1 . 1 32 32 ALA H H 1 8.263 0.001 . 1 . . . . . 186 ALA H . 51257 3 124 . 1 . 1 32 32 ALA C C 13 177.528 0.003 . 1 . . . . . 186 ALA C . 51257 3 125 . 1 . 1 32 32 ALA CA C 13 52.705 0.007 . 1 . . . . . 186 ALA CA . 51257 3 126 . 1 . 1 32 32 ALA N N 15 125.536 0.005 . 1 . . . . . 186 ALA N . 51257 3 127 . 1 . 1 33 33 SER H H 1 8.168 0.001 . 1 . . . . . 187 SER H . 51257 3 128 . 1 . 1 33 33 SER C C 13 174.284 0.003 . 1 . . . . . 187 SER C . 51257 3 129 . 1 . 1 33 33 SER CA C 13 58.340 0.007 . 1 . . . . . 187 SER CA . 51257 3 130 . 1 . 1 33 33 SER N N 15 115.514 0.003 . 1 . . . . . 187 SER N . 51257 3 131 . 1 . 1 34 34 TYR H H 1 8.139 0.001 . 1 . . . . . 188 TYR H . 51257 3 132 . 1 . 1 34 34 TYR C C 13 175.539 0.001 . 1 . . . . . 188 TYR C . 51257 3 133 . 1 . 1 34 34 TYR CA C 13 58.131 0.000 . 1 . . . . . 188 TYR CA . 51257 3 134 . 1 . 1 34 34 TYR N N 15 122.418 0.002 . 1 . . . . . 188 TYR N . 51257 3 135 . 1 . 1 35 35 ASN H H 1 8.308 0.000 . 1 . . . . . 189 ASN H . 51257 3 136 . 1 . 1 35 35 ASN C C 13 174.282 0.001 . 1 . . . . . 189 ASN C . 51257 3 137 . 1 . 1 35 35 ASN CA C 13 53.202 0.001 . 1 . . . . . 189 ASN CA . 51257 3 138 . 1 . 1 35 35 ASN N N 15 120.301 0.001 . 1 . . . . . 189 ASN N . 51257 3 139 . 1 . 1 36 36 ASN H H 1 8.263 0.000 . 1 . . . . . 190 ASN H . 51257 3 140 . 1 . 1 36 36 ASN CA C 13 51.475 0.002 . 1 . . . . . 190 ASN CA . 51257 3 141 . 1 . 1 36 36 ASN N N 15 120.047 0.004 . 1 . . . . . 190 ASN N . 51257 3 142 . 1 . 1 37 37 PRO C C 13 176.703 0.002 . 1 . . . . . 191 PRO C . 51257 3 143 . 1 . 1 37 37 PRO CA C 13 63.643 0.009 . 1 . . . . . 191 PRO CA . 51257 3 144 . 1 . 1 38 38 HIS H H 1 8.423 0.000 . 1 . . . . . 192 HIS H . 51257 3 145 . 1 . 1 38 38 HIS C C 13 174.653 0.005 . 1 . . . . . 192 HIS C . 51257 3 146 . 1 . 1 38 38 HIS CA C 13 55.795 0.007 . 1 . . . . . 192 HIS CA . 51257 3 147 . 1 . 1 38 38 HIS N N 15 118.951 0.008 . 1 . . . . . 192 HIS N . 51257 3 148 . 1 . 1 39 39 ARG H H 1 8.169 0.001 . 1 . . . . . 193 ARG H . 51257 3 149 . 1 . 1 39 39 ARG C C 13 175.792 0.003 . 1 . . . . . 193 ARG C . 51257 3 150 . 1 . 1 39 39 ARG CA C 13 56.123 0.008 . 1 . . . . . 193 ARG CA . 51257 3 151 . 1 . 1 39 39 ARG N N 15 122.390 0.004 . 1 . . . . . 193 ARG N . 51257 3 152 . 1 . 1 40 40 ALA H H 1 8.375 0.001 . 1 . . . . . 194 ALA H . 51257 3 153 . 1 . 1 40 40 ALA C C 13 177.588 0.003 . 1 . . . . . 194 ALA C . 51257 3 154 . 1 . 1 40 40 ALA CA C 13 52.638 0.004 . 1 . . . . . 194 ALA CA . 51257 3 155 . 1 . 1 40 40 ALA N N 15 126.385 0.004 . 1 . . . . . 194 ALA N . 51257 3 156 . 1 . 1 41 41 VAL H H 1 8.008 0.000 . 1 . . . . . 195 VAL H . 51257 3 157 . 1 . 1 41 41 VAL C C 13 175.976 0.003 . 1 . . . . . 195 VAL C . 51257 3 158 . 1 . 1 41 41 VAL CA C 13 62.428 0.010 . 1 . . . . . 195 VAL CA . 51257 3 159 . 1 . 1 41 41 VAL N N 15 119.565 0.005 . 1 . . . . . 195 VAL N . 51257 3 160 . 1 . 1 42 42 GLU H H 1 8.367 0.001 . 1 . . . . . 196 GLU H . 51257 3 161 . 1 . 1 42 42 GLU C C 13 176.011 0.003 . 1 . . . . . 196 GLU C . 51257 3 162 . 1 . 1 42 42 GLU CA C 13 56.715 0.008 . 1 . . . . . 196 GLU CA . 51257 3 163 . 1 . 1 42 42 GLU N N 15 124.472 0.006 . 1 . . . . . 196 GLU N . 51257 3 164 . 1 . 1 43 43 TYR H H 1 8.058 0.001 . 1 . . . . . 197 TYR H . 51257 3 165 . 1 . 1 43 43 TYR C C 13 175.560 0.003 . 1 . . . . . 197 TYR C . 51257 3 166 . 1 . 1 43 43 TYR CA C 13 57.809 0.004 . 1 . . . . . 197 TYR CA . 51257 3 167 . 1 . 1 43 43 TYR N N 15 121.358 0.004 . 1 . . . . . 197 TYR N . 51257 3 168 . 1 . 1 44 44 LEU H H 1 8.181 0.001 . 1 . . . . . 198 LEU H . 51257 3 169 . 1 . 1 44 44 LEU C C 13 177.104 0.003 . 1 . . . . . 198 LEU C . 51257 3 170 . 1 . 1 44 44 LEU CA C 13 55.277 0.006 . 1 . . . . . 198 LEU CA . 51257 3 171 . 1 . 1 44 44 LEU N N 15 123.916 0.004 . 1 . . . . . 198 LEU N . 51257 3 172 . 1 . 1 45 45 LEU H H 1 8.238 0.000 . 1 . . . . . 199 LEU H . 51257 3 173 . 1 . 1 45 45 LEU C C 13 177.398 0.003 . 1 . . . . . 199 LEU C . 51257 3 174 . 1 . 1 45 45 LEU CA C 13 55.392 0.009 . 1 . . . . . 199 LEU CA . 51257 3 175 . 1 . 1 45 45 LEU N N 15 123.553 0.005 . 1 . . . . . 199 LEU N . 51257 3 176 . 1 . 1 46 46 THR H H 1 7.979 0.000 . 1 . . . . . 200 THR H . 51257 3 177 . 1 . 1 46 46 THR C C 13 175.061 0.003 . 1 . . . . . 200 THR C . 51257 3 178 . 1 . 1 46 46 THR CA C 13 61.801 0.003 . 1 . . . . . 200 THR CA . 51257 3 179 . 1 . 1 46 46 THR N N 15 113.783 0.004 . 1 . . . . . 200 THR N . 51257 3 180 . 1 . 1 47 47 GLY H H 1 8.361 0.001 . 1 . . . . . 201 GLY H . 51257 3 181 . 1 . 1 47 47 GLY C C 13 173.492 0.003 . 1 . . . . . 201 GLY C . 51257 3 182 . 1 . 1 47 47 GLY CA C 13 45.424 0.006 . 1 . . . . . 201 GLY CA . 51257 3 183 . 1 . 1 47 47 GLY N N 15 111.776 0.002 . 1 . . . . . 201 GLY N . 51257 3 184 . 1 . 1 48 48 ILE H H 1 7.953 0.000 . 1 . . . . . 202 ILE H . 51257 3 185 . 1 . 1 48 48 ILE CA C 13 59.032 0.005 . 1 . . . . . 202 ILE CA . 51257 3 186 . 1 . 1 48 48 ILE N N 15 121.280 0.002 . 1 . . . . . 202 ILE N . 51257 3 187 . 1 . 1 49 49 PRO C C 13 176.554 0.007 . 1 . . . . . 203 PRO C . 51257 3 188 . 1 . 1 49 49 PRO CA C 13 63.660 0.006 . 1 . . . . . 203 PRO CA . 51257 3 189 . 1 . 1 50 50 GLY H H 1 8.102 0.001 . 1 . . . . . 204 GLY H . 51257 3 190 . 1 . 1 50 50 GLY CA C 13 46.528 0.003 . 1 . . . . . 204 GLY CA . 51257 3 191 . 1 . 1 50 50 GLY N N 15 116.017 0.004 . 1 . . . . . 204 GLY N . 51257 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 51257 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'Backbone Chemical Shifts of UBA(1) in 7 M GdnHCl' _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 18 '2D 1H-15N HSQC' . . . 51257 4 19 '3D HNCO' . . . 51257 4 20 '3D HNCA' . . . 51257 4 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 . . 51257 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 174.629 0.004 . 1 . . . . . 155 SER C . 51257 4 2 . 1 . 1 1 1 SER CA C 13 58.352 0.003 . 1 . . . . . 155 SER CA . 51257 4 3 . 1 . 1 2 2 THR H H 1 8.296 0.001 . 1 . . . . . 156 THR H . 51257 4 4 . 1 . 1 2 2 THR C C 13 174.322 0.003 . 1 . . . . . 156 THR C . 51257 4 5 . 1 . 1 2 2 THR CA C 13 62.164 0.012 . 1 . . . . . 156 THR CA . 51257 4 6 . 1 . 1 2 2 THR N N 15 117.057 0.002 . 1 . . . . . 156 THR N . 51257 4 7 . 1 . 1 3 3 LEU H H 1 8.277 0.000 . 1 . . . . . 157 LEU H . 51257 4 8 . 1 . 1 3 3 LEU C C 13 177.017 0.004 . 1 . . . . . 157 LEU C . 51257 4 9 . 1 . 1 3 3 LEU CA C 13 55.508 0.010 . 1 . . . . . 157 LEU CA . 51257 4 10 . 1 . 1 3 3 LEU N N 15 125.481 0.003 . 1 . . . . . 157 LEU N . 51257 4 11 . 1 . 1 4 4 VAL H H 1 8.156 0.001 . 1 . . . . . 158 VAL H . 51257 4 12 . 1 . 1 4 4 VAL C C 13 176.287 0.002 . 1 . . . . . 158 VAL C . 51257 4 13 . 1 . 1 4 4 VAL CA C 13 62.444 0.008 . 1 . . . . . 158 VAL CA . 51257 4 14 . 1 . 1 4 4 VAL N N 15 122.368 0.002 . 1 . . . . . 158 VAL N . 51257 4 15 . 1 . 1 5 5 THR H H 1 8.192 0.000 . 1 . . . . . 159 THR H . 51257 4 16 . 1 . 1 5 5 THR C C 13 175.011 0.001 . 1 . . . . . 159 THR C . 51257 4 17 . 1 . 1 5 5 THR CA C 13 61.809 0.015 . 1 . . . . . 159 THR CA . 51257 4 18 . 1 . 1 5 5 THR N N 15 117.914 0.002 . 1 . . . . . 159 THR N . 51257 4 19 . 1 . 1 6 6 GLY H H 1 8.423 0.001 . 1 . . . . . 160 GLY H . 51257 4 20 . 1 . 1 6 6 GLY C C 13 174.060 0.001 . 1 . . . . . 160 GLY C . 51257 4 21 . 1 . 1 6 6 GLY CA C 13 45.615 0.015 . 1 . . . . . 160 GLY CA . 51257 4 22 . 1 . 1 6 6 GLY N N 15 111.887 0.002 . 1 . . . . . 160 GLY N . 51257 4 23 . 1 . 1 7 7 SER H H 1 8.243 0.001 . 1 . . . . . 161 SER H . 51257 4 24 . 1 . 1 7 7 SER C C 13 174.751 0.003 . 1 . . . . . 161 SER C . 51257 4 25 . 1 . 1 7 7 SER CA C 13 58.531 0.016 . 1 . . . . . 161 SER CA . 51257 4 26 . 1 . 1 7 7 SER N N 15 116.314 0.002 . 1 . . . . . 161 SER N . 51257 4 27 . 1 . 1 8 8 GLU H H 1 8.611 0.001 . 1 . . . . . 162 GLU H . 51257 4 28 . 1 . 1 8 8 GLU C C 13 176.188 0.003 . 1 . . . . . 162 GLU C . 51257 4 29 . 1 . 1 8 8 GLU CA C 13 57.198 0.008 . 1 . . . . . 162 GLU CA . 51257 4 30 . 1 . 1 8 8 GLU N N 15 123.495 0.001 . 1 . . . . . 162 GLU N . 51257 4 31 . 1 . 1 9 9 TYR H H 1 8.053 0.001 . 1 . . . . . 163 TYR H . 51257 4 32 . 1 . 1 9 9 TYR C C 13 175.868 0.001 . 1 . . . . . 163 TYR C . 51257 4 33 . 1 . 1 9 9 TYR CA C 13 58.145 0.014 . 1 . . . . . 163 TYR CA . 51257 4 34 . 1 . 1 9 9 TYR N N 15 120.370 0.004 . 1 . . . . . 163 TYR N . 51257 4 35 . 1 . 1 10 10 GLU H H 1 8.299 0.001 . 1 . . . . . 164 GLU H . 51257 4 36 . 1 . 1 10 10 GLU C C 13 176.454 0.004 . 1 . . . . . 164 GLU C . 51257 4 37 . 1 . 1 10 10 GLU CA C 13 56.724 0.008 . 1 . . . . . 164 GLU CA . 51257 4 38 . 1 . 1 10 10 GLU N N 15 122.466 0.004 . 1 . . . . . 164 GLU N . 51257 4 39 . 1 . 1 11 11 THR H H 1 8.114 0.001 . 1 . . . . . 165 THR H . 51257 4 40 . 1 . 1 11 11 THR C C 13 174.497 0.003 . 1 . . . . . 165 THR C . 51257 4 41 . 1 . 1 11 11 THR CA C 13 61.965 0.012 . 1 . . . . . 165 THR CA . 51257 4 42 . 1 . 1 11 11 THR N N 15 115.279 0.002 . 1 . . . . . 165 THR N . 51257 4 43 . 1 . 1 12 12 MET H H 1 8.401 0.001 . 1 . . . . . 166 MET H . 51257 4 44 . 1 . 1 12 12 MET C C 13 176.034 0.002 . 1 . . . . . 166 MET C . 51257 4 45 . 1 . 1 12 12 MET CA C 13 55.882 0.010 . 1 . . . . . 166 MET CA . 51257 4 46 . 1 . 1 12 12 MET N N 15 123.528 0.003 . 1 . . . . . 166 MET N . 51257 4 47 . 1 . 1 13 13 LEU H H 1 8.285 0.000 . 1 . . . . . 167 LEU H . 51257 4 48 . 1 . 1 13 13 LEU C C 13 177.428 0.001 . 1 . . . . . 167 LEU C . 51257 4 49 . 1 . 1 13 13 LEU CA C 13 55.558 0.013 . 1 . . . . . 167 LEU CA . 51257 4 50 . 1 . 1 13 13 LEU N N 15 124.166 0.003 . 1 . . . . . 167 LEU N . 51257 4 51 . 1 . 1 14 14 THR H H 1 8.060 0.001 . 1 . . . . . 168 THR H . 51257 4 52 . 1 . 1 14 14 THR C C 13 174.556 0.004 . 1 . . . . . 168 THR C . 51257 4 53 . 1 . 1 14 14 THR CA C 13 62.056 0.016 . 1 . . . . . 168 THR CA . 51257 4 54 . 1 . 1 14 14 THR N N 15 115.165 0.005 . 1 . . . . . 168 THR N . 51257 4 55 . 1 . 1 15 15 GLU H H 1 8.393 0.001 . 1 . . . . . 169 GLU H . 51257 4 56 . 1 . 1 15 15 GLU C C 13 176.267 0.003 . 1 . . . . . 169 GLU C . 51257 4 57 . 1 . 1 15 15 GLU CA C 13 56.693 0.012 . 1 . . . . . 169 GLU CA . 51257 4 58 . 1 . 1 15 15 GLU N N 15 123.922 0.002 . 1 . . . . . 169 GLU N . 51257 4 59 . 1 . 1 16 16 ILE H H 1 8.116 0.001 . 1 . . . . . 170 ILE H . 51257 4 60 . 1 . 1 16 16 ILE C C 13 176.303 0.002 . 1 . . . . . 170 ILE C . 51257 4 61 . 1 . 1 16 16 ILE CA C 13 61.439 0.013 . 1 . . . . . 170 ILE CA . 51257 4 62 . 1 . 1 16 16 ILE N N 15 122.220 0.005 . 1 . . . . . 170 ILE N . 51257 4 63 . 1 . 1 17 17 MET H H 1 8.405 0.001 . 1 . . . . . 171 MET H . 51257 4 64 . 1 . 1 17 17 MET C C 13 176.157 0.002 . 1 . . . . . 171 MET C . 51257 4 65 . 1 . 1 17 17 MET CA C 13 55.677 0.013 . 1 . . . . . 171 MET CA . 51257 4 66 . 1 . 1 17 17 MET N N 15 125.043 0.005 . 1 . . . . . 171 MET N . 51257 4 67 . 1 . 1 18 18 SER H H 1 8.260 0.002 . 1 . . . . . 172 SER H . 51257 4 68 . 1 . 1 18 18 SER C C 13 174.567 0.003 . 1 . . . . . 172 SER C . 51257 4 69 . 1 . 1 18 18 SER CA C 13 58.410 0.019 . 1 . . . . . 172 SER CA . 51257 4 70 . 1 . 1 18 18 SER N N 15 117.735 0.004 . 1 . . . . . 172 SER N . 51257 4 71 . 1 . 1 19 19 MET H H 1 8.435 0.002 . 1 . . . . . 173 MET H . 51257 4 72 . 1 . 1 19 19 MET C C 13 176.563 0.001 . 1 . . . . . 173 MET C . 51257 4 73 . 1 . 1 19 19 MET CA C 13 55.872 0.010 . 1 . . . . . 173 MET CA . 51257 4 74 . 1 . 1 19 19 MET N N 15 122.858 0.002 . 1 . . . . . 173 MET N . 51257 4 75 . 1 . 1 20 20 GLY H H 1 8.343 0.001 . 1 . . . . . 174 GLY H . 51257 4 76 . 1 . 1 20 20 GLY C C 13 173.704 0.002 . 1 . . . . . 174 GLY C . 51257 4 77 . 1 . 1 20 20 GLY CA C 13 45.601 0.009 . 1 . . . . . 174 GLY CA . 51257 4 78 . 1 . 1 20 20 GLY N N 15 110.327 0.002 . 1 . . . . . 174 GLY N . 51257 4 79 . 1 . 1 21 21 TYR H H 1 8.027 0.001 . 1 . . . . . 175 TYR H . 51257 4 80 . 1 . 1 21 21 TYR C C 13 175.865 0.002 . 1 . . . . . 175 TYR C . 51257 4 81 . 1 . 1 21 21 TYR CA C 13 58.128 0.008 . 1 . . . . . 175 TYR CA . 51257 4 82 . 1 . 1 21 21 TYR N N 15 120.736 0.002 . 1 . . . . . 175 TYR N . 51257 4 83 . 1 . 1 22 22 GLU H H 1 8.418 0.001 . 1 . . . . . 176 GLU H . 51257 4 84 . 1 . 1 22 22 GLU C C 13 176.243 0.002 . 1 . . . . . 176 GLU C . 51257 4 85 . 1 . 1 22 22 GLU CA C 13 56.663 0.017 . 1 . . . . . 176 GLU CA . 51257 4 86 . 1 . 1 22 22 GLU N N 15 123.104 0.004 . 1 . . . . . 176 GLU N . 51257 4 87 . 1 . 1 23 23 ARG H H 1 8.269 0.002 . 1 . . . . . 177 ARG H . 51257 4 88 . 1 . 1 23 23 ARG C C 13 176.187 0.003 . 1 . . . . . 177 ARG C . 51257 4 89 . 1 . 1 23 23 ARG CA C 13 56.285 0.017 . 1 . . . . . 177 ARG CA . 51257 4 90 . 1 . 1 23 23 ARG N N 15 122.504 0.002 . 1 . . . . . 177 ARG N . 51257 4 91 . 1 . 1 24 24 GLU H H 1 8.454 0.003 . 1 . . . . . 178 GLU H . 51257 4 92 . 1 . 1 24 24 GLU C C 13 176.291 0.002 . 1 . . . . . 178 GLU C . 51257 4 93 . 1 . 1 24 24 GLU CA C 13 56.695 0.007 . 1 . . . . . 178 GLU CA . 51257 4 94 . 1 . 1 24 24 GLU N N 15 122.871 0.004 . 1 . . . . . 178 GLU N . 51257 4 95 . 1 . 1 25 25 ARG H H 1 8.359 0.001 . 1 . . . . . 179 ARG H . 51257 4 96 . 1 . 1 25 25 ARG C C 13 176.094 0.002 . 1 . . . . . 179 ARG C . 51257 4 97 . 1 . 1 25 25 ARG CA C 13 56.234 0.007 . 1 . . . . . 179 ARG CA . 51257 4 98 . 1 . 1 25 25 ARG N N 15 123.214 0.004 . 1 . . . . . 179 ARG N . 51257 4 99 . 1 . 1 26 26 VAL H H 1 8.186 0.001 . 1 . . . . . 180 VAL H . 51257 4 100 . 1 . 1 26 26 VAL C C 13 176.079 0.001 . 1 . . . . . 180 VAL C . 51257 4 101 . 1 . 1 26 26 VAL CA C 13 62.419 0.014 . 1 . . . . . 180 VAL CA . 51257 4 102 . 1 . 1 26 26 VAL N N 15 122.799 0.002 . 1 . . . . . 180 VAL N . 51257 4 103 . 1 . 1 27 27 VAL H H 1 8.117 0.001 . 1 . . . . . 181 VAL H . 51257 4 104 . 1 . 1 27 27 VAL C C 13 175.729 0.002 . 1 . . . . . 181 VAL C . 51257 4 105 . 1 . 1 27 27 VAL CA C 13 62.179 0.022 . 1 . . . . . 181 VAL CA . 51257 4 106 . 1 . 1 27 27 VAL N N 15 124.269 0.003 . 1 . . . . . 181 VAL N . 51257 4 107 . 1 . 1 28 28 ALA H H 1 8.300 0.001 . 1 . . . . . 182 ALA H . 51257 4 108 . 1 . 1 28 28 ALA C C 13 177.228 0.002 . 1 . . . . . 182 ALA C . 51257 4 109 . 1 . 1 28 28 ALA CA C 13 52.593 0.002 . 1 . . . . . 182 ALA CA . 51257 4 110 . 1 . 1 28 28 ALA N N 15 128.370 0.001 . 1 . . . . . 182 ALA N . 51257 4 111 . 1 . 1 29 29 ALA H H 1 8.203 0.001 . 1 . . . . . 183 ALA H . 51257 4 112 . 1 . 1 29 29 ALA C C 13 177.592 0.001 . 1 . . . . . 183 ALA C . 51257 4 113 . 1 . 1 29 29 ALA CA C 13 52.540 0.026 . 1 . . . . . 183 ALA CA . 51257 4 114 . 1 . 1 29 29 ALA N N 15 124.068 0.006 . 1 . . . . . 183 ALA N . 51257 4 115 . 1 . 1 30 30 LEU H H 1 8.166 0.000 . 1 . . . . . 184 LEU H . 51257 4 116 . 1 . 1 30 30 LEU C C 13 177.421 0.001 . 1 . . . . . 184 LEU C . 51257 4 117 . 1 . 1 30 30 LEU CA C 13 55.461 0.016 . 1 . . . . . 184 LEU CA . 51257 4 118 . 1 . 1 30 30 LEU N N 15 122.394 0.000 . 1 . . . . . 184 LEU N . 51257 4 119 . 1 . 1 31 31 ARG H H 1 8.267 0.001 . 1 . . . . . 185 ARG H . 51257 4 120 . 1 . 1 31 31 ARG C C 13 176.013 0.001 . 1 . . . . . 185 ARG C . 51257 4 121 . 1 . 1 31 31 ARG CA C 13 56.167 0.013 . 1 . . . . . 185 ARG CA . 51257 4 122 . 1 . 1 31 31 ARG N N 15 122.337 0.005 . 1 . . . . . 185 ARG N . 51257 4 123 . 1 . 1 32 32 ALA H H 1 8.278 0.001 . 1 . . . . . 186 ALA H . 51257 4 124 . 1 . 1 32 32 ALA C C 13 177.459 0.003 . 1 . . . . . 186 ALA C . 51257 4 125 . 1 . 1 32 32 ALA CA C 13 52.650 0.009 . 1 . . . . . 186 ALA CA . 51257 4 126 . 1 . 1 32 32 ALA N N 15 125.712 0.004 . 1 . . . . . 186 ALA N . 51257 4 127 . 1 . 1 33 33 SER H H 1 8.186 0.001 . 1 . . . . . 187 SER H . 51257 4 128 . 1 . 1 33 33 SER C C 13 174.244 0.003 . 1 . . . . . 187 SER C . 51257 4 129 . 1 . 1 33 33 SER CA C 13 58.296 0.023 . 1 . . . . . 187 SER CA . 51257 4 130 . 1 . 1 33 33 SER N N 15 115.761 0.005 . 1 . . . . . 187 SER N . 51257 4 131 . 1 . 1 34 34 TYR H H 1 8.169 0.001 . 1 . . . . . 188 TYR H . 51257 4 132 . 1 . 1 34 34 TYR C C 13 175.526 0.000 . 1 . . . . . 188 TYR C . 51257 4 133 . 1 . 1 34 34 TYR CA C 13 58.099 0.020 . 1 . . . . . 188 TYR CA . 51257 4 134 . 1 . 1 34 34 TYR N N 15 122.594 0.002 . 1 . . . . . 188 TYR N . 51257 4 135 . 1 . 1 35 35 ASN H H 1 8.334 0.001 . 1 . . . . . 189 ASN H . 51257 4 136 . 1 . 1 35 35 ASN C C 13 174.292 0.004 . 1 . . . . . 189 ASN C . 51257 4 137 . 1 . 1 35 35 ASN CA C 13 53.202 0.005 . 1 . . . . . 189 ASN CA . 51257 4 138 . 1 . 1 35 35 ASN N N 15 120.437 0.000 . 1 . . . . . 189 ASN N . 51257 4 139 . 1 . 1 36 36 ASN H H 1 8.292 0.001 . 1 . . . . . 190 ASN H . 51257 4 140 . 1 . 1 36 36 ASN CA C 13 51.500 0.013 . 1 . . . . . 190 ASN CA . 51257 4 141 . 1 . 1 36 36 ASN N N 15 120.114 0.001 . 1 . . . . . 190 ASN N . 51257 4 142 . 1 . 1 37 37 PRO C C 13 176.646 0.003 . 1 . . . . . 191 PRO C . 51257 4 143 . 1 . 1 37 37 PRO CA C 13 63.635 0.010 . 1 . . . . . 191 PRO CA . 51257 4 144 . 1 . 1 38 38 HIS H H 1 8.415 0.001 . 1 . . . . . 192 HIS H . 51257 4 145 . 1 . 1 38 38 HIS C C 13 174.716 0.006 . 1 . . . . . 192 HIS C . 51257 4 146 . 1 . 1 38 38 HIS CA C 13 55.887 0.013 . 1 . . . . . 192 HIS CA . 51257 4 147 . 1 . 1 38 38 HIS N N 15 119.153 0.008 . 1 . . . . . 192 HIS N . 51257 4 148 . 1 . 1 39 39 ARG H H 1 8.174 0.001 . 1 . . . . . 193 ARG H . 51257 4 149 . 1 . 1 39 39 ARG C C 13 175.761 0.002 . 1 . . . . . 193 ARG C . 51257 4 150 . 1 . 1 39 39 ARG CA C 13 56.094 0.031 . 1 . . . . . 193 ARG CA . 51257 4 151 . 1 . 1 39 39 ARG N N 15 122.452 0.001 . 1 . . . . . 193 ARG N . 51257 4 152 . 1 . 1 40 40 ALA H H 1 8.385 0.001 . 1 . . . . . 194 ALA H . 51257 4 153 . 1 . 1 40 40 ALA C C 13 177.528 0.002 . 1 . . . . . 194 ALA C . 51257 4 154 . 1 . 1 40 40 ALA CA C 13 52.607 0.008 . 1 . . . . . 194 ALA CA . 51257 4 155 . 1 . 1 40 40 ALA N N 15 126.515 0.003 . 1 . . . . . 194 ALA N . 51257 4 156 . 1 . 1 41 41 VAL H H 1 8.014 0.001 . 1 . . . . . 195 VAL H . 51257 4 157 . 1 . 1 41 41 VAL C C 13 175.918 0.002 . 1 . . . . . 195 VAL C . 51257 4 158 . 1 . 1 41 41 VAL CA C 13 62.352 0.011 . 1 . . . . . 195 VAL CA . 51257 4 159 . 1 . 1 41 41 VAL N N 15 119.715 0.003 . 1 . . . . . 195 VAL N . 51257 4 160 . 1 . 1 42 42 GLU H H 1 8.382 0.000 . 1 . . . . . 196 GLU H . 51257 4 161 . 1 . 1 42 42 GLU C C 13 175.962 0.002 . 1 . . . . . 196 GLU C . 51257 4 162 . 1 . 1 42 42 GLU CA C 13 56.662 0.010 . 1 . . . . . 196 GLU CA . 51257 4 163 . 1 . 1 42 42 GLU N N 15 124.766 0.005 . 1 . . . . . 196 GLU N . 51257 4 164 . 1 . 1 43 43 TYR H H 1 8.085 0.001 . 1 . . . . . 197 TYR H . 51257 4 165 . 1 . 1 43 43 TYR C C 13 175.504 0.001 . 1 . . . . . 197 TYR C . 51257 4 166 . 1 . 1 43 43 TYR CA C 13 57.747 0.007 . 1 . . . . . 197 TYR CA . 51257 4 167 . 1 . 1 43 43 TYR N N 15 121.587 0.004 . 1 . . . . . 197 TYR N . 51257 4 168 . 1 . 1 44 44 LEU H H 1 8.221 0.002 . 1 . . . . . 198 LEU H . 51257 4 169 . 1 . 1 44 44 LEU C C 13 177.028 0.002 . 1 . . . . . 198 LEU C . 51257 4 170 . 1 . 1 44 44 LEU CA C 13 55.233 0.011 . 1 . . . . . 198 LEU CA . 51257 4 171 . 1 . 1 44 44 LEU N N 15 124.225 0.004 . 1 . . . . . 198 LEU N . 51257 4 172 . 1 . 1 45 45 LEU H H 1 8.274 0.001 . 1 . . . . . 199 LEU H . 51257 4 173 . 1 . 1 45 45 LEU C C 13 177.354 0.003 . 1 . . . . . 199 LEU C . 51257 4 174 . 1 . 1 45 45 LEU CA C 13 55.357 0.019 . 1 . . . . . 199 LEU CA . 51257 4 175 . 1 . 1 45 45 LEU N N 15 123.923 0.003 . 1 . . . . . 199 LEU N . 51257 4 176 . 1 . 1 46 46 THR H H 1 8.007 0.001 . 1 . . . . . 200 THR H . 51257 4 177 . 1 . 1 46 46 THR C C 13 175.041 0.003 . 1 . . . . . 200 THR C . 51257 4 178 . 1 . 1 46 46 THR CA C 13 61.770 0.013 . 1 . . . . . 200 THR CA . 51257 4 179 . 1 . 1 46 46 THR N N 15 114.065 0.004 . 1 . . . . . 200 THR N . 51257 4 180 . 1 . 1 47 47 GLY H H 1 8.384 0.001 . 1 . . . . . 201 GLY H . 51257 4 181 . 1 . 1 47 47 GLY C C 13 173.453 0.001 . 1 . . . . . 201 GLY C . 51257 4 182 . 1 . 1 47 47 GLY CA C 13 45.462 0.010 . 1 . . . . . 201 GLY CA . 51257 4 183 . 1 . 1 47 47 GLY N N 15 111.990 0.003 . 1 . . . . . 201 GLY N . 51257 4 184 . 1 . 1 48 48 ILE H H 1 7.961 0.001 . 1 . . . . . 202 ILE H . 51257 4 185 . 1 . 1 48 48 ILE CA C 13 59.060 0.008 . 1 . . . . . 202 ILE CA . 51257 4 186 . 1 . 1 48 48 ILE N N 15 121.261 0.001 . 1 . . . . . 202 ILE N . 51257 4 187 . 1 . 1 49 49 PRO C C 13 176.546 0.006 . 1 . . . . . 203 PRO C . 51257 4 188 . 1 . 1 49 49 PRO CA C 13 63.656 0.013 . 1 . . . . . 203 PRO CA . 51257 4 189 . 1 . 1 50 50 GLY H H 1 8.128 0.001 . 1 . . . . . 204 GLY H . 51257 4 190 . 1 . 1 50 50 GLY CA C 13 46.605 0.009 . 1 . . . . . 204 GLY CA . 51257 4 191 . 1 . 1 50 50 GLY N N 15 116.216 0.003 . 1 . . . . . 204 GLY N . 51257 4 stop_ save_