################################### # 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 50796 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Yth1ZF4 _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' . . . 50796 1 2 '3D HN(CA)CO' . . . 50796 1 3 '3D HNCA' . . . 50796 1 4 '3D HNCACB' . . . 50796 1 5 '3D HN(CO)CACB' . . . 50796 1 8 '2D CON' . . . 50796 1 9 '3D H(CA)CON' . . . 50796 1 10 '3D H(CA)NCO' . . . 50796 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50796 1 2 $software_2 . . 50796 1 3 $software_3 . . 50796 1 4 $software_4 . . 50796 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 7 7 ALA C C 13 177.00 . . . . . . . . 118 ALA C . 50796 1 2 . 1 . 1 7 7 ALA CA C 13 52.01 . . . . . . . . 118 ALA CA . 50796 1 3 . 1 . 1 7 7 ALA CB C 13 18.20 . . . . . . . . 118 ALA CB . 50796 1 4 . 1 . 1 7 7 ALA N N 15 125.47 . . . . . . . . 118 ALA N . 50796 1 5 . 1 . 1 8 8 SER H H 1 8.00 . . . . . . . . 119 SER H . 50796 1 6 . 1 . 1 8 8 SER C C 13 173.69 . . . . . . . . 119 SER C . 50796 1 7 . 1 . 1 8 8 SER CA C 13 57.41 . . . . . . . . 119 SER CA . 50796 1 8 . 1 . 1 8 8 SER CB C 13 63.01 . . . . . . . . 119 SER CB . 50796 1 9 . 1 . 1 8 8 SER N N 15 115.52 . . . . . . . . 119 SER N . 50796 1 10 . 1 . 1 9 9 LYS H H 1 8.02 . . . . . . . . 120 LYS H . 50796 1 11 . 1 . 1 9 9 LYS C C 13 175.63 . . . . . . . . 120 LYS C . 50796 1 12 . 1 . 1 9 9 LYS CA C 13 55.26 . . . . . . . . 120 LYS CA . 50796 1 13 . 1 . 1 9 9 LYS CB C 13 31.86 . . . . . . . . 120 LYS CB . 50796 1 14 . 1 . 1 9 9 LYS N N 15 123.47 . . . . . . . . 120 LYS N . 50796 1 15 . 1 . 1 10 10 ILE H H 1 7.92 . . . . . . . . 121 ILE H . 50796 1 16 . 1 . 1 10 10 ILE C C 13 173.66 . . . . . . . . 121 ILE C . 50796 1 17 . 1 . 1 10 10 ILE CA C 13 57.83 . . . . . . . . 121 ILE CA . 50796 1 18 . 1 . 1 10 10 ILE CB C 13 37.52 . . . . . . . . 121 ILE CB . 50796 1 19 . 1 . 1 10 10 ILE N N 15 124.60 . . . . . . . . 121 ILE N . 50796 1 20 . 1 . 1 14 14 GLU H H 1 9.24 . . . . . . . . 125 GLU H . 50796 1 21 . 1 . 1 14 14 GLU C C 13 177.41 . . . . . . . . 125 GLU C . 50796 1 22 . 1 . 1 14 14 GLU CA C 13 58.70 . . . . . . . . 125 GLU CA . 50796 1 23 . 1 . 1 14 14 GLU CB C 13 28.30 . . . . . . . . 125 GLU CB . 50796 1 24 . 1 . 1 14 14 GLU N N 15 133.37 . . . . . . . . 125 GLU N . 50796 1 25 . 1 . 1 15 15 ASN H H 1 7.75 . . . . . . . . 126 ASN H . 50796 1 26 . 1 . 1 15 15 ASN C C 13 176.01 . . . . . . . . 126 ASN C . 50796 1 27 . 1 . 1 15 15 ASN CA C 13 55.38 . . . . . . . . 126 ASN CA . 50796 1 28 . 1 . 1 15 15 ASN CB C 13 36.56 . . . . . . . . 126 ASN CB . 50796 1 29 . 1 . 1 15 15 ASN N N 15 119.21 . . . . . . . . 126 ASN N . 50796 1 30 . 1 . 1 16 16 TYR H H 1 8.93 . . . . . . . . 127 TYR H . 50796 1 31 . 1 . 1 16 16 TYR C C 13 178.33 . . . . . . . . 127 TYR C . 50796 1 32 . 1 . 1 16 16 TYR CA C 13 61.38 . . . . . . . . 127 TYR CA . 50796 1 33 . 1 . 1 16 16 TYR N N 15 125.21 . . . . . . . . 127 TYR N . 50796 1 34 . 1 . 1 17 17 GLU H H 1 7.56 . . . . . . . . 128 GLU H . 50796 1 35 . 1 . 1 17 17 GLU C C 13 176.91 . . . . . . . . 128 GLU C . 50796 1 36 . 1 . 1 17 17 GLU CA C 13 58.21 . . . . . . . . 128 GLU CA . 50796 1 37 . 1 . 1 17 17 GLU CB C 13 28.93 . . . . . . . . 128 GLU CB . 50796 1 38 . 1 . 1 17 17 GLU N N 15 118.90 . . . . . . . . 128 GLU N . 50796 1 39 . 1 . 1 18 18 MET H H 1 7.25 . . . . . . . . 129 MET H . 50796 1 40 . 1 . 1 18 18 MET C C 13 175.92 . . . . . . . . 129 MET C . 50796 1 41 . 1 . 1 18 18 MET CA C 13 55.02 . . . . . . . . 129 MET CA . 50796 1 42 . 1 . 1 18 18 MET CB C 13 31.20 . . . . . . . . 129 MET CB . 50796 1 43 . 1 . 1 18 18 MET N N 15 116.22 . . . . . . . . 129 MET N . 50796 1 44 . 1 . 1 19 19 GLY H H 1 8.10 . . . . . . . . 130 GLY H . 50796 1 45 . 1 . 1 19 19 GLY C C 13 172.91 . . . . . . . . 130 GLY C . 50796 1 46 . 1 . 1 19 19 GLY CA C 13 44.31 . . . . . . . . 130 GLY CA . 50796 1 47 . 1 . 1 19 19 GLY N N 15 110.17 . . . . . . . . 130 GLY N . 50796 1 48 . 1 . 1 20 20 PHE H H 1 7.39 . . . . . . . . 131 PHE H . 50796 1 49 . 1 . 1 20 20 PHE C C 13 170.85 . . . . . . . . 131 PHE C . 50796 1 50 . 1 . 1 20 20 PHE CA C 13 57.41 . . . . . . . . 131 PHE CA . 50796 1 51 . 1 . 1 20 20 PHE CB C 13 39.51 . . . . . . . . 131 PHE CB . 50796 1 52 . 1 . 1 20 20 PHE N N 15 119.90 . . . . . . . . 131 PHE N . 50796 1 53 . 1 . 1 24 24 GLY H H 1 8.19 . . . . . . . . 135 GLY H . 50796 1 54 . 1 . 1 24 24 GLY C C 13 173.23 . . . . . . . . 135 GLY C . 50796 1 55 . 1 . 1 24 24 GLY CA C 13 44.29 . . . . . . . . 135 GLY CA . 50796 1 56 . 1 . 1 24 24 GLY N N 15 110.57 . . . . . . . . 135 GLY N . 50796 1 57 . 1 . 1 25 25 SER H H 1 7.94 . . . . . . . . 136 SER H . 50796 1 58 . 1 . 1 25 25 SER C C 13 173.84 . . . . . . . . 136 SER C . 50796 1 59 . 1 . 1 25 25 SER CA C 13 57.73 . . . . . . . . 136 SER CA . 50796 1 60 . 1 . 1 25 25 SER CB C 13 62.81 . . . . . . . . 136 SER CB . 50796 1 61 . 1 . 1 25 25 SER N N 15 114.91 . . . . . . . . 136 SER N . 50796 1 62 . 1 . 1 26 26 SER H H 1 7.70 . . . . . . . . 137 SER H . 50796 1 63 . 1 . 1 26 26 SER C C 13 172.35 . . . . . . . . 137 SER C . 50796 1 64 . 1 . 1 26 26 SER CA C 13 57.46 . . . . . . . . 137 SER CA . 50796 1 65 . 1 . 1 26 26 SER CB C 13 62.52 . . . . . . . . 137 SER CB . 50796 1 66 . 1 . 1 26 26 SER N N 15 116.31 . . . . . . . . 137 SER N . 50796 1 67 . 1 . 1 27 27 CYS H H 1 7.12 . . . . . . . . 138 CYS H . 50796 1 68 . 1 . 1 27 27 CYS C C 13 174.62 . . . . . . . . 138 CYS C . 50796 1 69 . 1 . 1 27 27 CYS CA C 13 57.07 . . . . . . . . 138 CYS CA . 50796 1 70 . 1 . 1 27 27 CYS CB C 13 30.11 . . . . . . . . 138 CYS CB . 50796 1 71 . 1 . 1 27 27 CYS N N 15 127.84 . . . . . . . . 138 CYS N . 50796 1 72 . 1 . 1 29 29 ARG H H 1 8.30 . . . . . . . . 140 ARG H . 50796 1 73 . 1 . 1 29 29 ARG C C 13 175.30 . . . . . . . . 140 ARG C . 50796 1 74 . 1 . 1 29 29 ARG CA C 13 55.33 . . . . . . . . 140 ARG CA . 50796 1 75 . 1 . 1 29 29 ARG CB C 13 29.58 . . . . . . . . 140 ARG CB . 50796 1 76 . 1 . 1 29 29 ARG N N 15 122.05 . . . . . . . . 140 ARG N . 50796 1 77 . 1 . 1 30 30 ARG H H 1 7.89 . . . . . . . . 141 ARG H . 50796 1 78 . 1 . 1 30 30 ARG C C 13 175.41 . . . . . . . . 141 ARG C . 50796 1 79 . 1 . 1 30 30 ARG CA C 13 55.50 . . . . . . . . 141 ARG CA . 50796 1 80 . 1 . 1 30 30 ARG CB C 13 29.68 . . . . . . . . 141 ARG CB . 50796 1 81 . 1 . 1 30 30 ARG N N 15 122.24 . . . . . . . . 141 ARG N . 50796 1 82 . 1 . 1 32 32 ILE H H 1 7.91 . . . . . . . . 143 ILE H . 50796 1 83 . 1 . 1 32 32 ILE C C 13 173.40 . . . . . . . . 143 ILE C . 50796 1 84 . 1 . 1 32 32 ILE CA C 13 57.61 . . . . . . . . 143 ILE CA . 50796 1 85 . 1 . 1 32 32 ILE CB C 13 37.82 . . . . . . . . 143 ILE CB . 50796 1 86 . 1 . 1 32 32 ILE N N 15 125.59 . . . . . . . . 143 ILE N . 50796 1 87 . 1 . 1 33 33 LYS H H 1 8.29 . . . . . . . . 144 LYS H . 50796 1 88 . 1 . 1 33 33 LYS C C 13 175.55 . . . . . . . . 144 LYS C . 50796 1 89 . 1 . 1 33 33 LYS CA C 13 55.69 . . . . . . . . 144 LYS CA . 50796 1 90 . 1 . 1 33 33 LYS CB C 13 32.27 . . . . . . . . 144 LYS CB . 50796 1 91 . 1 . 1 33 33 LYS N N 15 128.51 . . . . . . . . 144 LYS N . 50796 1 92 . 1 . 1 34 34 LYS H H 1 8.32 . . . . . . . . 145 LYS H . 50796 1 93 . 1 . 1 34 34 LYS C C 13 175.30 . . . . . . . . 145 LYS C . 50796 1 94 . 1 . 1 34 34 LYS CA C 13 55.52 . . . . . . . . 145 LYS CA . 50796 1 95 . 1 . 1 34 34 LYS CB C 13 32.34 . . . . . . . . 145 LYS CB . 50796 1 96 . 1 . 1 34 34 LYS N N 15 125.43 . . . . . . . . 145 LYS N . 50796 1 97 . 1 . 1 35 35 VAL H H 1 7.94 . . . . . . . . 146 VAL H . 50796 1 98 . 1 . 1 35 35 VAL C C 13 174.81 . . . . . . . . 146 VAL C . 50796 1 99 . 1 . 1 35 35 VAL CA C 13 61.12 . . . . . . . . 146 VAL CA . 50796 1 100 . 1 . 1 35 35 VAL CB C 13 32.34 . . . . . . . . 146 VAL CB . 50796 1 101 . 1 . 1 35 35 VAL N N 15 122.65 . . . . . . . . 146 VAL N . 50796 1 102 . 1 . 1 36 36 PHE H H 1 8.24 . . . . . . . . 147 PHE H . 50796 1 103 . 1 . 1 36 36 PHE C C 13 174.48 . . . . . . . . 147 PHE C . 50796 1 104 . 1 . 1 36 36 PHE CA C 13 56.95 . . . . . . . . 147 PHE CA . 50796 1 105 . 1 . 1 36 36 PHE CB C 13 39.03 . . . . . . . . 147 PHE CB . 50796 1 106 . 1 . 1 36 36 PHE N N 15 125.30 . . . . . . . . 147 PHE N . 50796 1 107 . 1 . 1 38 38 GLN H H 1 8.21 . . . . . . . . 149 GLN H . 50796 1 108 . 1 . 1 38 38 GLN C C 13 174.88 . . . . . . . . 149 GLN C . 50796 1 109 . 1 . 1 38 38 GLN CA C 13 55.33 . . . . . . . . 149 GLN CA . 50796 1 110 . 1 . 1 38 38 GLN CB C 13 28.39 . . . . . . . . 149 GLN CB . 50796 1 111 . 1 . 1 38 38 GLN N N 15 124.30 . . . . . . . . 149 GLN N . 50796 1 112 . 1 . 1 39 39 ARG H H 1 8.08 . . . . . . . . 150 ARG H . 50796 1 113 . 1 . 1 39 39 ARG C C 13 175.02 . . . . . . . . 150 ARG C . 50796 1 114 . 1 . 1 39 39 ARG CA C 13 55.50 . . . . . . . . 150 ARG CA . 50796 1 115 . 1 . 1 39 39 ARG CB C 13 30.02 . . . . . . . . 150 ARG CB . 50796 1 116 . 1 . 1 39 39 ARG N N 15 122.58 . . . . . . . . 150 ARG N . 50796 1 117 . 1 . 1 40 40 TYR H H 1 7.91 . . . . . . . . 151 TYR H . 50796 1 118 . 1 . 1 40 40 TYR C C 13 175.03 . . . . . . . . 151 TYR C . 50796 1 119 . 1 . 1 40 40 TYR CA C 13 56.76 . . . . . . . . 151 TYR CA . 50796 1 120 . 1 . 1 40 40 TYR CB C 13 37.77 . . . . . . . . 151 TYR CB . 50796 1 121 . 1 . 1 40 40 TYR N N 15 120.65 . . . . . . . . 151 TYR N . 50796 1 122 . 1 . 1 41 41 MET H H 1 8.02 . . . . . . . . 152 MET H . 50796 1 123 . 1 . 1 41 41 MET C C 13 175.33 . . . . . . . . 152 MET C . 50796 1 124 . 1 . 1 41 41 MET CA C 13 54.70 . . . . . . . . 152 MET CA . 50796 1 125 . 1 . 1 41 41 MET CB C 13 32.05 . . . . . . . . 152 MET CB . 50796 1 126 . 1 . 1 41 41 MET N N 15 122.20 . . . . . . . . 152 MET N . 50796 1 127 . 1 . 1 42 42 THR H H 1 7.89 . . . . . . . . 153 THR H . 50796 1 128 . 1 . 1 42 42 THR C C 13 174.12 . . . . . . . . 153 THR C . 50796 1 129 . 1 . 1 42 42 THR CA C 13 61.63 . . . . . . . . 153 THR CA . 50796 1 130 . 1 . 1 42 42 THR CB C 13 68.92 . . . . . . . . 153 THR CB . 50796 1 131 . 1 . 1 42 42 THR N N 15 115.22 . . . . . . . . 153 THR N . 50796 1 132 . 1 . 1 43 43 GLY H H 1 8.18 . . . . . . . . 154 GLY H . 50796 1 133 . 1 . 1 43 43 GLY C C 13 172.76 . . . . . . . . 154 GLY C . 50796 1 134 . 1 . 1 43 43 GLY CA C 13 44.24 . . . . . . . . 154 GLY CA . 50796 1 135 . 1 . 1 43 43 GLY N N 15 111.92 . . . . . . . . 154 GLY N . 50796 1 136 . 1 . 1 44 44 PHE H H 1 7.86 . . . . . . . . 155 PHE H . 50796 1 137 . 1 . 1 44 44 PHE C C 13 174.13 . . . . . . . . 155 PHE C . 50796 1 138 . 1 . 1 44 44 PHE CA C 13 56.95 . . . . . . . . 155 PHE CA . 50796 1 139 . 1 . 1 44 44 PHE CB C 13 38.98 . . . . . . . . 155 PHE CB . 50796 1 140 . 1 . 1 44 44 PHE N N 15 120.66 . . . . . . . . 155 PHE N . 50796 1 141 . 1 . 1 45 45 CYS H H 1 8.00 . . . . . . . . 156 CYS H . 50796 1 142 . 1 . 1 45 45 CYS C C 13 171.50 . . . . . . . . 156 CYS C . 50796 1 143 . 1 . 1 45 45 CYS CA C 13 55.33 . . . . . . . . 156 CYS CA . 50796 1 144 . 1 . 1 45 45 CYS CB C 13 26.92 . . . . . . . . 156 CYS CB . 50796 1 145 . 1 . 1 45 45 CYS N N 15 124.87 . . . . . . . . 156 CYS N . 50796 1 146 . 1 . 1 47 47 LEU H H 1 7.72 . . . . . . . . 158 LEU H . 50796 1 147 . 1 . 1 47 47 LEU C C 13 177.71 . . . . . . . . 158 LEU C . 50796 1 148 . 1 . 1 47 47 LEU CA C 13 54.82 . . . . . . . . 158 LEU CA . 50796 1 149 . 1 . 1 47 47 LEU CB C 13 40.97 . . . . . . . . 158 LEU CB . 50796 1 150 . 1 . 1 47 47 LEU N N 15 119.76 . . . . . . . . 158 LEU N . 50796 1 151 . 1 . 1 48 48 GLY H H 1 7.26 . . . . . . . . 159 GLY H . 50796 1 152 . 1 . 1 48 48 GLY C C 13 174.73 . . . . . . . . 159 GLY C . 50796 1 153 . 1 . 1 48 48 GLY CA C 13 46.13 . . . . . . . . 159 GLY CA . 50796 1 154 . 1 . 1 48 48 GLY N N 15 109.23 . . . . . . . . 159 GLY N . 50796 1 155 . 1 . 1 50 50 ASP H H 1 8.27 . . . . . . . . 161 ASP H . 50796 1 156 . 1 . 1 50 50 ASP C C 13 175.53 . . . . . . . . 161 ASP C . 50796 1 157 . 1 . 1 50 50 ASP CA C 13 53.56 . . . . . . . . 161 ASP CA . 50796 1 158 . 1 . 1 50 50 ASP CB C 13 40.24 . . . . . . . . 161 ASP CB . 50796 1 159 . 1 . 1 50 50 ASP N N 15 121.55 . . . . . . . . 161 ASP N . 50796 1 stop_ save_