################################### # 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 51260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Helix 1 from UBA(1) in 4 M guanidine hydrochloride' _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' . . . 51260 1 2 '3D HNCO' . . . 51260 1 3 '3D HNCA' . . . 51260 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 . . 51260 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 . 51260 1 2 . 1 . 1 2 2 THR H H 1 8.286 0.001 . 1 . . . . . 156 THR H . 51260 1 3 . 1 . 1 2 2 THR C C 13 174.404 0.002 . 1 . . . . . 156 THR C . 51260 1 4 . 1 . 1 2 2 THR CA C 13 62.199 0.010 . 1 . . . . . 156 THR CA . 51260 1 5 . 1 . 1 2 2 THR N N 15 116.836 0.004 . 1 . . . . . 156 THR N . 51260 1 6 . 1 . 1 3 3 LEU H H 1 8.266 0.001 . 1 . . . . . 157 LEU H . 51260 1 7 . 1 . 1 3 3 LEU C C 13 177.162 0.002 . 1 . . . . . 157 LEU C . 51260 1 8 . 1 . 1 3 3 LEU CA C 13 55.539 0.010 . 1 . . . . . 157 LEU CA . 51260 1 9 . 1 . 1 3 3 LEU N N 15 125.183 0.004 . 1 . . . . . 157 LEU N . 51260 1 10 . 1 . 1 4 4 VAL H H 1 8.129 0.001 . 1 . . . . . 158 VAL H . 51260 1 11 . 1 . 1 4 4 VAL C C 13 176.347 0.002 . 1 . . . . . 158 VAL C . 51260 1 12 . 1 . 1 4 4 VAL CA C 13 62.520 0.010 . 1 . . . . . 158 VAL CA . 51260 1 13 . 1 . 1 4 4 VAL N N 15 121.937 0.004 . 1 . . . . . 158 VAL N . 51260 1 14 . 1 . 1 5 5 THR H H 1 8.179 0.001 . 1 . . . . . 159 THR H . 51260 1 15 . 1 . 1 5 5 THR C C 13 175.088 0.002 . 1 . . . . . 159 THR C . 51260 1 16 . 1 . 1 5 5 THR CA C 13 61.916 0.010 . 1 . . . . . 159 THR CA . 51260 1 17 . 1 . 1 5 5 THR N N 15 117.657 0.004 . 1 . . . . . 159 THR N . 51260 1 18 . 1 . 1 6 6 GLY H H 1 8.422 0.001 . 1 . . . . . 160 GLY H . 51260 1 19 . 1 . 1 6 6 GLY C C 13 174.247 0.002 . 1 . . . . . 160 GLY C . 51260 1 20 . 1 . 1 6 6 GLY CA C 13 45.596 0.010 . 1 . . . . . 160 GLY CA . 51260 1 21 . 1 . 1 6 6 GLY N N 15 111.629 0.004 . 1 . . . . . 160 GLY N . 51260 1 22 . 1 . 1 7 7 SER H H 1 8.242 0.001 . 1 . . . . . 161 SER H . 51260 1 23 . 1 . 1 7 7 SER C C 13 174.903 0.002 . 1 . . . . . 161 SER C . 51260 1 24 . 1 . 1 7 7 SER CA C 13 58.635 0.010 . 1 . . . . . 161 SER CA . 51260 1 25 . 1 . 1 7 7 SER N N 15 116.067 0.004 . 1 . . . . . 161 SER N . 51260 1 26 . 1 . 1 8 8 GLU H H 1 8.617 0.001 . 1 . . . . . 162 GLU H . 51260 1 27 . 1 . 1 8 8 GLU C C 13 176.348 0.002 . 1 . . . . . 162 GLU C . 51260 1 28 . 1 . 1 8 8 GLU CA C 13 57.347 0.010 . 1 . . . . . 162 GLU CA . 51260 1 29 . 1 . 1 8 8 GLU N N 15 123.105 0.004 . 1 . . . . . 162 GLU N . 51260 1 30 . 1 . 1 9 9 TYR H H 1 8.024 0.001 . 1 . . . . . 163 TYR H . 51260 1 31 . 1 . 1 9 9 TYR C C 13 175.982 0.002 . 1 . . . . . 163 TYR C . 51260 1 32 . 1 . 1 9 9 TYR CA C 13 58.341 0.010 . 1 . . . . . 163 TYR CA . 51260 1 33 . 1 . 1 9 9 TYR N N 15 120.095 0.004 . 1 . . . . . 163 TYR N . 51260 1 34 . 1 . 1 10 10 GLU H H 1 8.220 0.001 . 1 . . . . . 164 GLU H . 51260 1 35 . 1 . 1 10 10 GLU C C 13 176.616 0.002 . 1 . . . . . 164 GLU C . 51260 1 36 . 1 . 1 10 10 GLU CA C 13 56.946 0.010 . 1 . . . . . 164 GLU CA . 51260 1 37 . 1 . 1 10 10 GLU N N 15 121.796 0.004 . 1 . . . . . 164 GLU N . 51260 1 38 . 1 . 1 11 11 THR H H 1 8.075 0.001 . 1 . . . . . 165 THR H . 51260 1 39 . 1 . 1 11 11 THR C C 13 174.665 0.002 . 1 . . . . . 165 THR C . 51260 1 40 . 1 . 1 11 11 THR CA C 13 62.255 0.010 . 1 . . . . . 165 THR CA . 51260 1 41 . 1 . 1 11 11 THR N N 15 114.920 0.004 . 1 . . . . . 165 THR N . 51260 1 42 . 1 . 1 12 12 MET H H 1 8.343 0.001 . 1 . . . . . 166 MET H . 51260 1 43 . 1 . 1 12 12 MET C C 13 176.254 0.002 . 1 . . . . . 166 MET C . 51260 1 44 . 1 . 1 12 12 MET CA C 13 56.012 0.010 . 1 . . . . . 166 MET CA . 51260 1 45 . 1 . 1 12 12 MET N N 15 122.958 0.004 . 1 . . . . . 166 MET N . 51260 1 46 . 1 . 1 13 13 LEU H H 1 8.220 0.001 . 1 . . . . . 167 LEU H . 51260 1 47 . 1 . 1 13 13 LEU C C 13 177.582 0.002 . 1 . . . . . 167 LEU C . 51260 1 48 . 1 . 1 13 13 LEU CA C 13 55.725 0.010 . 1 . . . . . 167 LEU CA . 51260 1 49 . 1 . 1 13 13 LEU N N 15 123.372 0.004 . 1 . . . . . 167 LEU N . 51260 1 50 . 1 . 1 14 14 THR H H 1 7.981 0.001 . 1 . . . . . 168 THR H . 51260 1 51 . 1 . 1 14 14 THR C C 13 174.727 0.002 . 1 . . . . . 168 THR C . 51260 1 52 . 1 . 1 14 14 THR CA C 13 62.315 0.010 . 1 . . . . . 168 THR CA . 51260 1 53 . 1 . 1 14 14 THR N N 15 114.375 0.004 . 1 . . . . . 168 THR N . 51260 1 54 . 1 . 1 15 15 GLU H H 1 8.321 0.001 . 1 . . . . . 169 GLU H . 51260 1 55 . 1 . 1 15 15 GLU C C 13 176.512 0.002 . 1 . . . . . 169 GLU C . 51260 1 56 . 1 . 1 15 15 GLU CA C 13 56.913 0.010 . 1 . . . . . 169 GLU CA . 51260 1 57 . 1 . 1 15 15 GLU N N 15 123.258 0.004 . 1 . . . . . 169 GLU N . 51260 1 58 . 1 . 1 16 16 ILE H H 1 8.066 0.001 . 1 . . . . . 170 ILE H . 51260 1 59 . 1 . 1 16 16 ILE C C 13 176.540 0.002 . 1 . . . . . 170 ILE C . 51260 1 60 . 1 . 1 16 16 ILE CA C 13 61.692 0.010 . 1 . . . . . 170 ILE CA . 51260 1 61 . 1 . 1 16 16 ILE N N 15 121.492 0.004 . 1 . . . . . 170 ILE N . 51260 1 62 . 1 . 1 17 17 MET H H 1 8.338 0.001 . 1 . . . . . 171 MET H . 51260 1 63 . 1 . 1 17 17 MET C C 13 176.318 0.002 . 1 . . . . . 171 MET C . 51260 1 64 . 1 . 1 17 17 MET CA C 13 55.823 0.010 . 1 . . . . . 171 MET CA . 51260 1 65 . 1 . 1 17 17 MET N N 15 124.097 0.004 . 1 . . . . . 171 MET N . 51260 1 66 . 1 . 1 18 18 SER H H 1 8.190 0.001 . 1 . . . . . 172 SER H . 51260 1 67 . 1 . 1 18 18 SER C C 13 174.655 0.002 . 1 . . . . . 172 SER C . 51260 1 68 . 1 . 1 18 18 SER CA C 13 58.550 0.010 . 1 . . . . . 172 SER CA . 51260 1 69 . 1 . 1 18 18 SER N N 15 117.034 0.004 . 1 . . . . . 172 SER N . 51260 1 70 . 1 . 1 19 19 MET H H 1 8.352 0.001 . 1 . . . . . 173 MET H . 51260 1 71 . 1 . 1 19 19 MET C C 13 176.606 0.002 . 1 . . . . . 173 MET C . 51260 1 72 . 1 . 1 19 19 MET CA C 13 55.899 0.010 . 1 . . . . . 173 MET CA . 51260 1 73 . 1 . 1 19 19 MET N N 15 122.317 0.004 . 1 . . . . . 173 MET N . 51260 1 74 . 1 . 1 20 20 GLY H H 1 8.286 0.001 . 1 . . . . . 174 GLY H . 51260 1 75 . 1 . 1 20 20 GLY C C 13 173.667 0.002 . 1 . . . . . 174 GLY C . 51260 1 76 . 1 . 1 20 20 GLY CA C 13 45.477 0.010 . 1 . . . . . 174 GLY CA . 51260 1 77 . 1 . 1 20 20 GLY N N 15 109.740 0.004 . 1 . . . . . 174 GLY N . 51260 1 78 . 1 . 1 21 21 TYR H H 1 7.986 0.001 . 1 . . . . . 175 TYR H . 51260 1 79 . 1 . 1 21 21 TYR C C 13 175.287 0.002 . 1 . . . . . 175 TYR C . 51260 1 80 . 1 . 1 21 21 TYR CA C 13 58.017 0.010 . 1 . . . . . 175 TYR CA . 51260 1 81 . 1 . 1 21 21 TYR N N 15 120.279 0.004 . 1 . . . . . 175 TYR N . 51260 1 82 . 1 . 1 22 22 GLU H H 1 8.051 0.001 . 1 . . . . . 176 GLU H . 51260 1 83 . 1 . 1 22 22 GLU CA C 13 58.453 0.010 . 1 . . . . . 176 GLU CA . 51260 1 84 . 1 . 1 22 22 GLU N N 15 127.058 0.004 . 1 . . . . . 176 GLU N . 51260 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 51260 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Helix 1 from UBA(1) in 5 M guanidine hydrochloride' _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 4 '2D 1H-15N HSQC' . . . 51260 2 5 '3D HNCO' . . . 51260 2 6 '3D HNCA' . . . 51260 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 . . 51260 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 13 174.673 0.002 . 1 . . . . . 155 SER C . 51260 2 2 . 1 . 1 2 2 THR H H 1 8.286 0.001 . 1 . . . . . 156 THR H . 51260 2 3 . 1 . 1 2 2 THR C C 13 174.343 0.002 . 1 . . . . . 156 THR C . 51260 2 4 . 1 . 1 2 2 THR CA C 13 62.171 0.010 . 1 . . . . . 156 THR CA . 51260 2 5 . 1 . 1 2 2 THR N N 15 116.875 0.004 . 1 . . . . . 156 THR N . 51260 2 6 . 1 . 1 3 3 LEU H H 1 8.268 0.001 . 1 . . . . . 157 LEU H . 51260 2 7 . 1 . 1 3 3 LEU C C 13 177.196 0.002 . 1 . . . . . 157 LEU C . 51260 2 8 . 1 . 1 3 3 LEU CA C 13 55.523 0.010 . 1 . . . . . 157 LEU CA . 51260 2 9 . 1 . 1 3 3 LEU N N 15 125.246 0.004 . 1 . . . . . 157 LEU N . 51260 2 10 . 1 . 1 4 4 VAL H H 1 8.131 0.001 . 1 . . . . . 158 VAL H . 51260 2 11 . 1 . 1 4 4 VAL C C 13 176.363 0.002 . 1 . . . . . 158 VAL C . 51260 2 12 . 1 . 1 4 4 VAL CA C 13 62.501 0.010 . 1 . . . . . 158 VAL CA . 51260 2 13 . 1 . 1 4 4 VAL N N 15 122.016 0.004 . 1 . . . . . 158 VAL N . 51260 2 14 . 1 . 1 5 5 THR H H 1 8.176 0.001 . 1 . . . . . 159 THR H . 51260 2 15 . 1 . 1 5 5 THR C C 13 175.045 0.002 . 1 . . . . . 159 THR C . 51260 2 16 . 1 . 1 5 5 THR CA C 13 61.890 0.010 . 1 . . . . . 159 THR CA . 51260 2 17 . 1 . 1 5 5 THR N N 15 117.696 0.004 . 1 . . . . . 159 THR N . 51260 2 18 . 1 . 1 6 6 GLY H H 1 8.418 0.001 . 1 . . . . . 160 GLY H . 51260 2 19 . 1 . 1 6 6 GLY C C 13 174.133 0.002 . 1 . . . . . 160 GLY C . 51260 2 20 . 1 . 1 6 6 GLY CA C 13 45.604 0.010 . 1 . . . . . 160 GLY CA . 51260 2 21 . 1 . 1 6 6 GLY N N 15 111.703 0.004 . 1 . . . . . 160 GLY N . 51260 2 22 . 1 . 1 7 7 SER H H 1 8.240 0.001 . 1 . . . . . 161 SER H . 51260 2 23 . 1 . 1 7 7 SER C C 13 174.826 0.002 . 1 . . . . . 161 SER C . 51260 2 24 . 1 . 1 7 7 SER CA C 13 58.594 0.010 . 1 . . . . . 161 SER CA . 51260 2 25 . 1 . 1 7 7 SER N N 15 116.129 0.004 . 1 . . . . . 161 SER N . 51260 2 26 . 1 . 1 8 8 GLU H H 1 8.612 0.001 . 1 . . . . . 162 GLU H . 51260 2 27 . 1 . 1 8 8 GLU C C 13 176.325 0.002 . 1 . . . . . 162 GLU C . 51260 2 28 . 1 . 1 8 8 GLU CA C 13 57.272 0.010 . 1 . . . . . 162 GLU CA . 51260 2 29 . 1 . 1 8 8 GLU N N 15 123.210 0.004 . 1 . . . . . 162 GLU N . 51260 2 30 . 1 . 1 9 9 TYR H H 1 8.032 0.001 . 1 . . . . . 163 TYR H . 51260 2 31 . 1 . 1 9 9 TYR C C 13 175.964 0.002 . 1 . . . . . 163 TYR C . 51260 2 32 . 1 . 1 9 9 TYR CA C 13 58.266 0.010 . 1 . . . . . 163 TYR CA . 51260 2 33 . 1 . 1 9 9 TYR N N 15 120.171 0.004 . 1 . . . . . 163 TYR N . 51260 2 34 . 1 . 1 10 10 GLU H H 1 8.245 0.001 . 1 . . . . . 164 GLU H . 51260 2 35 . 1 . 1 10 10 GLU C C 13 176.594 0.002 . 1 . . . . . 164 GLU C . 51260 2 36 . 1 . 1 10 10 GLU CA C 13 56.870 0.010 . 1 . . . . . 164 GLU CA . 51260 2 37 . 1 . 1 10 10 GLU N N 15 122.002 0.004 . 1 . . . . . 164 GLU N . 51260 2 38 . 1 . 1 11 11 THR H H 1 8.084 0.001 . 1 . . . . . 165 THR H . 51260 2 39 . 1 . 1 11 11 THR C C 13 174.568 0.002 . 1 . . . . . 165 THR C . 51260 2 40 . 1 . 1 11 11 THR CA C 13 62.138 0.010 . 1 . . . . . 165 THR CA . 51260 2 41 . 1 . 1 11 11 THR N N 15 115.003 0.004 . 1 . . . . . 165 THR N . 51260 2 42 . 1 . 1 12 12 MET H H 1 8.362 0.001 . 1 . . . . . 166 MET H . 51260 2 43 . 1 . 1 12 12 MET C C 13 176.214 0.002 . 1 . . . . . 166 MET C . 51260 2 44 . 1 . 1 12 12 MET CA C 13 55.976 0.010 . 1 . . . . . 166 MET CA . 51260 2 45 . 1 . 1 12 12 MET N N 15 123.109 0.004 . 1 . . . . . 166 MET N . 51260 2 46 . 1 . 1 13 13 LEU H H 1 8.240 0.001 . 1 . . . . . 167 LEU H . 51260 2 47 . 1 . 1 13 13 LEU C C 13 177.607 0.002 . 1 . . . . . 167 LEU C . 51260 2 48 . 1 . 1 13 13 LEU CA C 13 55.674 0.010 . 1 . . . . . 167 LEU CA . 51260 2 49 . 1 . 1 13 13 LEU N N 15 123.601 0.004 . 1 . . . . . 167 LEU N . 51260 2 50 . 1 . 1 14 14 THR H H 1 8.000 0.001 . 1 . . . . . 168 THR H . 51260 2 51 . 1 . 1 14 14 THR C C 13 174.631 0.002 . 1 . . . . . 168 THR C . 51260 2 52 . 1 . 1 14 14 THR CA C 13 62.200 0.010 . 1 . . . . . 168 THR CA . 51260 2 53 . 1 . 1 14 14 THR N N 15 114.571 0.004 . 1 . . . . . 168 THR N . 51260 2 54 . 1 . 1 15 15 GLU H H 1 8.342 0.001 . 1 . . . . . 169 GLU H . 51260 2 55 . 1 . 1 15 15 GLU C C 13 176.469 0.002 . 1 . . . . . 169 GLU C . 51260 2 56 . 1 . 1 15 15 GLU CA C 13 56.837 0.010 . 1 . . . . . 169 GLU CA . 51260 2 57 . 1 . 1 15 15 GLU N N 15 123.431 0.004 . 1 . . . . . 169 GLU N . 51260 2 58 . 1 . 1 16 16 ILE H H 1 8.077 0.001 . 1 . . . . . 170 ILE H . 51260 2 59 . 1 . 1 16 16 ILE C C 13 176.505 0.002 . 1 . . . . . 170 ILE C . 51260 2 60 . 1 . 1 16 16 ILE CA C 13 61.610 0.010 . 1 . . . . . 170 ILE CA . 51260 2 61 . 1 . 1 16 16 ILE N N 15 121.682 0.004 . 1 . . . . . 170 ILE N . 51260 2 62 . 1 . 1 17 17 MET H H 1 8.357 0.001 . 1 . . . . . 171 MET H . 51260 2 63 . 1 . 1 17 17 MET C C 13 176.293 0.002 . 1 . . . . . 171 MET C . 51260 2 64 . 1 . 1 17 17 MET CA C 13 55.796 0.010 . 1 . . . . . 171 MET CA . 51260 2 65 . 1 . 1 17 17 MET N N 15 124.376 0.004 . 1 . . . . . 171 MET N . 51260 2 66 . 1 . 1 18 18 SER H H 1 8.205 0.001 . 1 . . . . . 172 SER H . 51260 2 67 . 1 . 1 18 18 SER C C 13 174.582 0.002 . 1 . . . . . 172 SER C . 51260 2 68 . 1 . 1 18 18 SER CA C 13 58.490 0.010 . 1 . . . . . 172 SER CA . 51260 2 69 . 1 . 1 18 18 SER N N 15 117.213 0.004 . 1 . . . . . 172 SER N . 51260 2 70 . 1 . 1 19 19 MET H H 1 8.372 0.001 . 1 . . . . . 173 MET H . 51260 2 71 . 1 . 1 19 19 MET C C 13 176.630 0.002 . 1 . . . . . 173 MET C . 51260 2 72 . 1 . 1 19 19 MET CA C 13 55.845 0.010 . 1 . . . . . 173 MET CA . 51260 2 73 . 1 . 1 19 19 MET N N 15 122.466 0.004 . 1 . . . . . 173 MET N . 51260 2 74 . 1 . 1 20 20 GLY H H 1 8.295 0.001 . 1 . . . . . 174 GLY H . 51260 2 75 . 1 . 1 20 20 GLY C C 13 173.550 0.002 . 1 . . . . . 174 GLY C . 51260 2 76 . 1 . 1 20 20 GLY CA C 13 45.494 0.010 . 1 . . . . . 174 GLY CA . 51260 2 77 . 1 . 1 20 20 GLY N N 15 109.886 0.004 . 1 . . . . . 174 GLY N . 51260 2 78 . 1 . 1 21 21 TYR H H 1 8.000 0.001 . 1 . . . . . 175 TYR H . 51260 2 79 . 1 . 1 21 21 TYR C C 13 175.318 0.002 . 1 . . . . . 175 TYR C . 51260 2 80 . 1 . 1 21 21 TYR CA C 13 58.018 0.010 . 1 . . . . . 175 TYR CA . 51260 2 81 . 1 . 1 21 21 TYR N N 15 120.417 0.004 . 1 . . . . . 175 TYR N . 51260 2 82 . 1 . 1 22 22 GLU H H 1 8.086 0.001 . 1 . . . . . 176 GLU H . 51260 2 83 . 1 . 1 22 22 GLU CA C 13 58.489 0.010 . 1 . . . . . 176 GLU CA . 51260 2 84 . 1 . 1 22 22 GLU N N 15 127.187 0.004 . 1 . . . . . 176 GLU N . 51260 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 51260 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Helix 1 from UBA(1) in 6 M guanidine hydrochloride' _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 7 '2D 1H-15N HSQC' . . . 51260 3 8 '3D HNCO' . . . 51260 3 9 '3D HNCA' . . . 51260 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 . . 51260 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 13 174.633 0.002 . 1 . . . . . 155 SER C . 51260 3 2 . 1 . 1 2 2 THR H H 1 8.286 0.001 . 1 . . . . . 156 THR H . 51260 3 3 . 1 . 1 2 2 THR C C 13 174.314 0.002 . 1 . . . . . 156 THR C . 51260 3 4 . 1 . 1 2 2 THR CA C 13 62.173 0.010 . 1 . . . . . 156 THR CA . 51260 3 5 . 1 . 1 2 2 THR N N 15 116.941 0.004 . 1 . . . . . 156 THR N . 51260 3 6 . 1 . 1 3 3 LEU H H 1 8.269 0.001 . 1 . . . . . 157 LEU H . 51260 3 7 . 1 . 1 3 3 LEU C C 13 177.144 0.002 . 1 . . . . . 157 LEU C . 51260 3 8 . 1 . 1 3 3 LEU CA C 13 55.531 0.010 . 1 . . . . . 157 LEU CA . 51260 3 9 . 1 . 1 3 3 LEU N N 15 125.337 0.004 . 1 . . . . . 157 LEU N . 51260 3 10 . 1 . 1 4 4 VAL H H 1 8.135 0.001 . 1 . . . . . 158 VAL H . 51260 3 11 . 1 . 1 4 4 VAL C C 13 176.342 0.002 . 1 . . . . . 158 VAL C . 51260 3 12 . 1 . 1 4 4 VAL CA C 13 62.480 0.010 . 1 . . . . . 158 VAL CA . 51260 3 13 . 1 . 1 4 4 VAL N N 15 122.142 0.004 . 1 . . . . . 158 VAL N . 51260 3 14 . 1 . 1 5 5 THR H H 1 8.176 0.001 . 1 . . . . . 159 THR H . 51260 3 15 . 1 . 1 5 5 THR C C 13 175.022 0.002 . 1 . . . . . 159 THR C . 51260 3 16 . 1 . 1 5 5 THR CA C 13 61.860 0.010 . 1 . . . . . 159 THR CA . 51260 3 17 . 1 . 1 5 5 THR N N 15 117.769 0.004 . 1 . . . . . 159 THR N . 51260 3 18 . 1 . 1 6 6 GLY H H 1 8.415 0.001 . 1 . . . . . 160 GLY H . 51260 3 19 . 1 . 1 6 6 GLY C C 13 174.068 0.002 . 1 . . . . . 160 GLY C . 51260 3 20 . 1 . 1 6 6 GLY CA C 13 45.610 0.010 . 1 . . . . . 160 GLY CA . 51260 3 21 . 1 . 1 6 6 GLY N N 15 111.783 0.004 . 1 . . . . . 160 GLY N . 51260 3 22 . 1 . 1 7 7 SER H H 1 8.237 0.001 . 1 . . . . . 161 SER H . 51260 3 23 . 1 . 1 7 7 SER C C 13 174.774 0.002 . 1 . . . . . 161 SER C . 51260 3 24 . 1 . 1 7 7 SER CA C 13 58.562 0.010 . 1 . . . . . 161 SER CA . 51260 3 25 . 1 . 1 7 7 SER N N 15 116.205 0.004 . 1 . . . . . 161 SER N . 51260 3 26 . 1 . 1 8 8 GLU H H 1 8.606 0.001 . 1 . . . . . 162 GLU H . 51260 3 27 . 1 . 1 8 8 GLU C C 13 176.268 0.002 . 1 . . . . . 162 GLU C . 51260 3 28 . 1 . 1 8 8 GLU CA C 13 57.237 0.010 . 1 . . . . . 162 GLU CA . 51260 3 29 . 1 . 1 8 8 GLU N N 15 123.333 0.004 . 1 . . . . . 162 GLU N . 51260 3 30 . 1 . 1 9 9 TYR H H 1 8.037 0.001 . 1 . . . . . 163 TYR H . 51260 3 31 . 1 . 1 9 9 TYR C C 13 175.925 0.002 . 1 . . . . . 163 TYR C . 51260 3 32 . 1 . 1 9 9 TYR CA C 13 58.209 0.010 . 1 . . . . . 163 TYR CA . 51260 3 33 . 1 . 1 9 9 TYR N N 15 120.253 0.004 . 1 . . . . . 163 TYR N . 51260 3 34 . 1 . 1 10 10 GLU H H 1 8.267 0.001 . 1 . . . . . 164 GLU H . 51260 3 35 . 1 . 1 10 10 GLU C C 13 176.538 0.002 . 1 . . . . . 164 GLU C . 51260 3 36 . 1 . 1 10 10 GLU CA C 13 56.814 0.010 . 1 . . . . . 164 GLU CA . 51260 3 37 . 1 . 1 10 10 GLU N N 15 122.214 0.004 . 1 . . . . . 164 GLU N . 51260 3 38 . 1 . 1 11 11 THR H H 1 8.092 0.001 . 1 . . . . . 165 THR H . 51260 3 39 . 1 . 1 11 11 THR C C 13 174.515 0.002 . 1 . . . . . 165 THR C . 51260 3 40 . 1 . 1 11 11 THR CA C 13 62.042 0.010 . 1 . . . . . 165 THR CA . 51260 3 41 . 1 . 1 11 11 THR N N 15 115.106 0.004 . 1 . . . . . 165 THR N . 51260 3 42 . 1 . 1 12 12 MET H H 1 8.377 0.001 . 1 . . . . . 166 MET H . 51260 3 43 . 1 . 1 12 12 MET C C 13 176.139 0.002 . 1 . . . . . 166 MET C . 51260 3 44 . 1 . 1 12 12 MET CA C 13 55.936 0.010 . 1 . . . . . 166 MET CA . 51260 3 45 . 1 . 1 12 12 MET N N 15 123.288 0.004 . 1 . . . . . 166 MET N . 51260 3 46 . 1 . 1 13 13 LEU H H 1 8.257 0.001 . 1 . . . . . 167 LEU H . 51260 3 47 . 1 . 1 13 13 LEU C C 13 177.551 0.002 . 1 . . . . . 167 LEU C . 51260 3 48 . 1 . 1 13 13 LEU CA C 13 55.642 0.010 . 1 . . . . . 167 LEU CA . 51260 3 49 . 1 . 1 13 13 LEU N N 15 123.848 0.004 . 1 . . . . . 167 LEU N . 51260 3 50 . 1 . 1 14 14 THR H H 1 8.021 0.001 . 1 . . . . . 168 THR H . 51260 3 51 . 1 . 1 14 14 THR C C 13 174.568 0.002 . 1 . . . . . 168 THR C . 51260 3 52 . 1 . 1 14 14 THR CA C 13 62.131 0.010 . 1 . . . . . 168 THR CA . 51260 3 53 . 1 . 1 14 14 THR N N 15 114.814 0.004 . 1 . . . . . 168 THR N . 51260 3 54 . 1 . 1 15 15 GLU H H 1 8.362 0.001 . 1 . . . . . 169 GLU H . 51260 3 55 . 1 . 1 15 15 GLU C C 13 176.387 0.002 . 1 . . . . . 169 GLU C . 51260 3 56 . 1 . 1 15 15 GLU CA C 13 56.752 0.010 . 1 . . . . . 169 GLU CA . 51260 3 57 . 1 . 1 15 15 GLU N N 15 123.641 0.004 . 1 . . . . . 169 GLU N . 51260 3 58 . 1 . 1 16 16 ILE H H 1 8.089 0.001 . 1 . . . . . 170 ILE H . 51260 3 59 . 1 . 1 16 16 ILE C C 13 176.425 0.002 . 1 . . . . . 170 ILE C . 51260 3 60 . 1 . 1 16 16 ILE CA C 13 61.532 0.010 . 1 . . . . . 170 ILE CA . 51260 3 61 . 1 . 1 16 16 ILE N N 15 121.901 0.004 . 1 . . . . . 170 ILE N . 51260 3 62 . 1 . 1 17 17 MET H H 1 8.375 0.001 . 1 . . . . . 171 MET H . 51260 3 63 . 1 . 1 17 17 MET C C 13 176.242 0.002 . 1 . . . . . 171 MET C . 51260 3 64 . 1 . 1 17 17 MET CA C 13 55.768 0.010 . 1 . . . . . 171 MET CA . 51260 3 65 . 1 . 1 17 17 MET N N 15 124.672 0.004 . 1 . . . . . 171 MET N . 51260 3 66 . 1 . 1 18 18 SER H H 1 8.221 0.001 . 1 . . . . . 172 SER H . 51260 3 67 . 1 . 1 18 18 SER C C 13 174.554 0.002 . 1 . . . . . 172 SER C . 51260 3 68 . 1 . 1 18 18 SER CA C 13 58.458 0.010 . 1 . . . . . 172 SER CA . 51260 3 69 . 1 . 1 18 18 SER N N 15 117.418 0.004 . 1 . . . . . 172 SER N . 51260 3 70 . 1 . 1 19 19 MET H H 1 8.389 0.001 . 1 . . . . . 173 MET H . 51260 3 71 . 1 . 1 19 19 MET C C 13 176.589 0.002 . 1 . . . . . 173 MET C . 51260 3 72 . 1 . 1 19 19 MET CA C 13 55.857 0.010 . 1 . . . . . 173 MET CA . 51260 3 73 . 1 . 1 19 19 MET N N 15 122.628 0.004 . 1 . . . . . 173 MET N . 51260 3 74 . 1 . 1 20 20 GLY H H 1 8.303 0.001 . 1 . . . . . 174 GLY H . 51260 3 75 . 1 . 1 20 20 GLY C C 13 173.514 0.002 . 1 . . . . . 174 GLY C . 51260 3 76 . 1 . 1 20 20 GLY CA C 13 45.515 0.010 . 1 . . . . . 174 GLY CA . 51260 3 77 . 1 . 1 20 20 GLY N N 15 110.043 0.004 . 1 . . . . . 174 GLY N . 51260 3 78 . 1 . 1 21 21 TYR H H 1 8.012 0.001 . 1 . . . . . 175 TYR H . 51260 3 79 . 1 . 1 21 21 TYR C C 13 175.347 0.002 . 1 . . . . . 175 TYR C . 51260 3 80 . 1 . 1 21 21 TYR CA C 13 58.024 0.010 . 1 . . . . . 175 TYR CA . 51260 3 81 . 1 . 1 21 21 TYR N N 15 120.556 0.004 . 1 . . . . . 175 TYR N . 51260 3 82 . 1 . 1 22 22 GLU H H 1 8.118 0.001 . 1 . . . . . 176 GLU H . 51260 3 83 . 1 . 1 22 22 GLU CA C 13 58.531 0.010 . 1 . . . . . 176 GLU CA . 51260 3 84 . 1 . 1 22 22 GLU N N 15 127.332 0.004 . 1 . . . . . 176 GLU N . 51260 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 51260 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 'Helix 1 peptide from UBA(1) in 7 M guanidine hydrochloride' _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 10 '2D 1H-15N HSQC' . . . 51260 4 11 '3D HNCO' . . . 51260 4 12 '3D HNCA' . . . 51260 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 . . 51260 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 13 174.588 0.002 . 1 . . . . . 155 SER C . 51260 4 2 . 1 . 1 2 2 THR H H 1 8.292 0.001 . 1 . . . . . 156 THR H . 51260 4 3 . 1 . 1 2 2 THR C C 13 174.277 0.002 . 1 . . . . . 156 THR C . 51260 4 4 . 1 . 1 2 2 THR CA C 13 62.185 0.010 . 1 . . . . . 156 THR CA . 51260 4 5 . 1 . 1 2 2 THR N N 15 117.050 0.004 . 1 . . . . . 156 THR N . 51260 4 6 . 1 . 1 3 3 LEU H H 1 8.274 0.001 . 1 . . . . . 157 LEU H . 51260 4 7 . 1 . 1 3 3 LEU C C 13 177.077 0.002 . 1 . . . . . 157 LEU C . 51260 4 8 . 1 . 1 3 3 LEU CA C 13 55.524 0.010 . 1 . . . . . 157 LEU CA . 51260 4 9 . 1 . 1 3 3 LEU N N 15 125.474 0.004 . 1 . . . . . 157 LEU N . 51260 4 10 . 1 . 1 4 4 VAL H H 1 8.147 0.001 . 1 . . . . . 158 VAL H . 51260 4 11 . 1 . 1 4 4 VAL C C 13 176.315 0.002 . 1 . . . . . 158 VAL C . 51260 4 12 . 1 . 1 4 4 VAL CA C 13 62.462 0.010 . 1 . . . . . 158 VAL CA . 51260 4 13 . 1 . 1 4 4 VAL N N 15 122.352 0.004 . 1 . . . . . 158 VAL N . 51260 4 14 . 1 . 1 5 5 THR H H 1 8.187 0.001 . 1 . . . . . 159 THR H . 51260 4 15 . 1 . 1 5 5 THR C C 13 174.995 0.002 . 1 . . . . . 159 THR C . 51260 4 16 . 1 . 1 5 5 THR CA C 13 61.829 0.010 . 1 . . . . . 159 THR CA . 51260 4 17 . 1 . 1 5 5 THR N N 15 117.894 0.004 . 1 . . . . . 159 THR N . 51260 4 18 . 1 . 1 6 6 GLY H H 1 8.418 0.001 . 1 . . . . . 160 GLY H . 51260 4 19 . 1 . 1 6 6 GLY C C 13 174.010 0.002 . 1 . . . . . 160 GLY C . 51260 4 20 . 1 . 1 6 6 GLY CA C 13 45.656 0.010 . 1 . . . . . 160 GLY CA . 51260 4 21 . 1 . 1 6 6 GLY N N 15 111.878 0.004 . 1 . . . . . 160 GLY N . 51260 4 22 . 1 . 1 7 7 SER H H 1 8.238 0.001 . 1 . . . . . 161 SER H . 51260 4 23 . 1 . 1 7 7 SER C C 13 174.717 0.002 . 1 . . . . . 161 SER C . 51260 4 24 . 1 . 1 7 7 SER CA C 13 58.547 0.010 . 1 . . . . . 161 SER CA . 51260 4 25 . 1 . 1 7 7 SER N N 15 116.309 0.004 . 1 . . . . . 161 SER N . 51260 4 26 . 1 . 1 8 8 GLU H H 1 8.606 0.001 . 1 . . . . . 162 GLU H . 51260 4 27 . 1 . 1 8 8 GLU C C 13 176.213 0.002 . 1 . . . . . 162 GLU C . 51260 4 28 . 1 . 1 8 8 GLU CA C 13 57.219 0.010 . 1 . . . . . 162 GLU CA . 51260 4 29 . 1 . 1 8 8 GLU N N 15 123.479 0.004 . 1 . . . . . 162 GLU N . 51260 4 30 . 1 . 1 9 9 TYR H H 1 8.047 0.001 . 1 . . . . . 163 TYR H . 51260 4 31 . 1 . 1 9 9 TYR C C 13 175.888 0.002 . 1 . . . . . 163 TYR C . 51260 4 32 . 1 . 1 9 9 TYR CA C 13 58.163 0.010 . 1 . . . . . 163 TYR CA . 51260 4 33 . 1 . 1 9 9 TYR N N 15 120.363 0.004 . 1 . . . . . 163 TYR N . 51260 4 34 . 1 . 1 10 10 GLU H H 1 8.295 0.001 . 1 . . . . . 164 GLU H . 51260 4 35 . 1 . 1 10 10 GLU C C 13 176.494 0.002 . 1 . . . . . 164 GLU C . 51260 4 36 . 1 . 1 10 10 GLU CA C 13 56.770 0.010 . 1 . . . . . 164 GLU CA . 51260 4 37 . 1 . 1 10 10 GLU N N 15 122.453 0.004 . 1 . . . . . 164 GLU N . 51260 4 38 . 1 . 1 11 11 THR H H 1 8.107 0.001 . 1 . . . . . 165 THR H . 51260 4 39 . 1 . 1 11 11 THR C C 13 174.460 0.002 . 1 . . . . . 165 THR C . 51260 4 40 . 1 . 1 11 11 THR CA C 13 61.973 0.010 . 1 . . . . . 165 THR CA . 51260 4 41 . 1 . 1 11 11 THR N N 15 115.257 0.004 . 1 . . . . . 165 THR N . 51260 4 42 . 1 . 1 12 12 MET H H 1 8.395 0.001 . 1 . . . . . 166 MET H . 51260 4 43 . 1 . 1 12 12 MET C C 13 176.052 0.002 . 1 . . . . . 166 MET C . 51260 4 44 . 1 . 1 12 12 MET CA C 13 55.908 0.010 . 1 . . . . . 166 MET CA . 51260 4 45 . 1 . 1 12 12 MET N N 15 123.510 0.004 . 1 . . . . . 166 MET N . 51260 4 46 . 1 . 1 13 13 LEU H H 1 8.278 0.001 . 1 . . . . . 167 LEU H . 51260 4 47 . 1 . 1 13 13 LEU C C 13 177.493 0.002 . 1 . . . . . 167 LEU C . 51260 4 48 . 1 . 1 13 13 LEU CA C 13 55.599 0.010 . 1 . . . . . 167 LEU CA . 51260 4 49 . 1 . 1 13 13 LEU N N 15 124.146 0.004 . 1 . . . . . 167 LEU N . 51260 4 50 . 1 . 1 14 14 THR H H 1 8.051 0.001 . 1 . . . . . 168 THR H . 51260 4 51 . 1 . 1 14 14 THR C C 13 174.528 0.002 . 1 . . . . . 168 THR C . 51260 4 52 . 1 . 1 14 14 THR CA C 13 62.077 0.010 . 1 . . . . . 168 THR CA . 51260 4 53 . 1 . 1 14 14 THR N N 15 115.131 0.004 . 1 . . . . . 168 THR N . 51260 4 54 . 1 . 1 15 15 GLU H H 1 8.387 0.001 . 1 . . . . . 169 GLU H . 51260 4 55 . 1 . 1 15 15 GLU C C 13 176.309 0.002 . 1 . . . . . 169 GLU C . 51260 4 56 . 1 . 1 15 15 GLU CA C 13 56.701 0.010 . 1 . . . . . 169 GLU CA . 51260 4 57 . 1 . 1 15 15 GLU N N 15 123.894 0.004 . 1 . . . . . 169 GLU N . 51260 4 58 . 1 . 1 16 16 ILE H H 1 8.107 0.001 . 1 . . . . . 170 ILE H . 51260 4 59 . 1 . 1 16 16 ILE C C 13 176.343 0.002 . 1 . . . . . 170 ILE C . 51260 4 60 . 1 . 1 16 16 ILE CA C 13 61.473 0.010 . 1 . . . . . 170 ILE CA . 51260 4 61 . 1 . 1 16 16 ILE N N 15 122.169 0.004 . 1 . . . . . 170 ILE N . 51260 4 62 . 1 . 1 17 17 MET H H 1 8.400 0.001 . 1 . . . . . 171 MET H . 51260 4 63 . 1 . 1 17 17 MET C C 13 176.180 0.002 . 1 . . . . . 171 MET C . 51260 4 64 . 1 . 1 17 17 MET CA C 13 55.737 0.010 . 1 . . . . . 171 MET CA . 51260 4 65 . 1 . 1 17 17 MET N N 15 125.010 0.004 . 1 . . . . . 171 MET N . 51260 4 66 . 1 . 1 18 18 SER H H 1 8.247 0.001 . 1 . . . . . 172 SER H . 51260 4 67 . 1 . 1 18 18 SER C C 13 174.514 0.002 . 1 . . . . . 172 SER C . 51260 4 68 . 1 . 1 18 18 SER CA C 13 58.440 0.010 . 1 . . . . . 172 SER CA . 51260 4 69 . 1 . 1 18 18 SER N N 15 117.677 0.004 . 1 . . . . . 172 SER N . 51260 4 70 . 1 . 1 19 19 MET H H 1 8.412 0.001 . 1 . . . . . 173 MET H . 51260 4 71 . 1 . 1 19 19 MET C C 13 176.555 0.002 . 1 . . . . . 173 MET C . 51260 4 72 . 1 . 1 19 19 MET CA C 13 55.866 0.010 . 1 . . . . . 173 MET CA . 51260 4 73 . 1 . 1 19 19 MET N N 15 122.820 0.004 . 1 . . . . . 173 MET N . 51260 4 74 . 1 . 1 20 20 GLY H H 1 8.313 0.001 . 1 . . . . . 174 GLY H . 51260 4 75 . 1 . 1 20 20 GLY C C 13 173.470 0.002 . 1 . . . . . 174 GLY C . 51260 4 76 . 1 . 1 20 20 GLY CA C 13 45.547 0.010 . 1 . . . . . 174 GLY CA . 51260 4 77 . 1 . 1 20 20 GLY N N 15 110.230 0.004 . 1 . . . . . 174 GLY N . 51260 4 78 . 1 . 1 21 21 TYR H H 1 8.026 0.001 . 1 . . . . . 175 TYR H . 51260 4 79 . 1 . 1 21 21 TYR C C 13 175.363 0.002 . 1 . . . . . 175 TYR C . 51260 4 80 . 1 . 1 21 21 TYR CA C 13 58.024 0.010 . 1 . . . . . 175 TYR CA . 51260 4 81 . 1 . 1 21 21 TYR N N 15 120.708 0.004 . 1 . . . . . 175 TYR N . 51260 4 82 . 1 . 1 22 22 GLU H H 1 8.152 0.001 . 1 . . . . . 176 GLU H . 51260 4 83 . 1 . 1 22 22 GLU CA C 13 58.589 0.010 . 1 . . . . . 176 GLU CA . 51260 4 84 . 1 . 1 22 22 GLU N N 15 127.504 0.004 . 1 . . . . . 176 GLU N . 51260 4 stop_ save_