################################### # 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4108 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4108 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER CA C 13 57.2 0.4 . 1 . . . . . . . . 4108 1 2 . 1 1 2 2 SER CB C 13 62.8 0.4 . 1 . . . . . . . . 4108 1 3 . 1 1 3 3 GLY H H 1 8.59 0.01 . 1 . . . . . . . . 4108 1 4 . 1 1 3 3 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 5 . 1 1 3 3 GLY N N 15 109.6 0.1 . 1 . . . . . . . . 4108 1 6 . 1 1 4 4 LYS H H 1 8.24 0.01 . 1 . . . . . . . . 4108 1 7 . 1 1 4 4 LYS CA C 13 56.3 0.4 . 1 . . . . . . . . 4108 1 8 . 1 1 4 4 LYS CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 1 9 . 1 1 4 4 LYS N N 15 121.3 0.1 . 1 . . . . . . . . 4108 1 10 . 1 1 5 5 MET H H 1 8.44 0.01 . 1 . . . . . . . . 4108 1 11 . 1 1 5 5 MET CA C 13 55.5 0.4 . 1 . . . . . . . . 4108 1 12 . 1 1 5 5 MET CB C 13 32.7 0.4 . 1 . . . . . . . . 4108 1 13 . 1 1 5 5 MET N N 15 122.2 0.1 . 1 . . . . . . . . 4108 1 14 . 1 1 6 6 THR H H 1 8.07 0.01 . 1 . . . . . . . . 4108 1 15 . 1 1 6 6 THR CA C 13 61.5 0.4 . 1 . . . . . . . . 4108 1 16 . 1 1 6 6 THR CB C 13 69.7 0.4 . 1 . . . . . . . . 4108 1 17 . 1 1 6 6 THR N N 15 115.4 0.1 . 1 . . . . . . . . 4108 1 18 . 1 1 7 7 GLY H H 1 8.26 0.01 . 1 . . . . . . . . 4108 1 19 . 1 1 7 7 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 20 . 1 1 7 7 GLY N N 15 110.9 0.1 . 1 . . . . . . . . 4108 1 21 . 1 1 8 8 ILE H H 1 7.89 0.01 . 1 . . . . . . . . 4108 1 22 . 1 1 8 8 ILE CA C 13 60.6 0.4 . 1 . . . . . . . . 4108 1 23 . 1 1 8 8 ILE CB C 13 38.7 0.4 . 1 . . . . . . . . 4108 1 24 . 1 1 8 8 ILE N N 15 120.2 0.1 . 1 . . . . . . . . 4108 1 25 . 1 1 9 9 VAL H H 1 8.09 0.01 . 1 . . . . . . . . 4108 1 26 . 1 1 9 9 VAL CA C 13 61.9 0.4 . 1 . . . . . . . . 4108 1 27 . 1 1 9 9 VAL CB C 13 32.7 0.4 . 1 . . . . . . . . 4108 1 28 . 1 1 9 9 VAL N N 15 125.3 0.1 . 1 . . . . . . . . 4108 1 29 . 1 1 10 10 LYS H H 1 8.16 0.01 . 1 . . . . . . . . 4108 1 30 . 1 1 10 10 LYS CA C 13 55.9 0.4 . 1 . . . . . . . . 4108 1 31 . 1 1 10 10 LYS CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 1 32 . 1 1 10 10 LYS N N 15 125.6 0.1 . 1 . . . . . . . . 4108 1 33 . 1 1 11 11 TRP H H 1 7.95 0.01 . 1 . . . . . . . . 4108 1 34 . 1 1 11 11 TRP CA C 13 56.8 0.4 . 1 . . . . . . . . 4108 1 35 . 1 1 11 11 TRP CB C 13 29.7 0.4 . 1 . . . . . . . . 4108 1 36 . 1 1 11 11 TRP N N 15 122.3 0.1 . 1 . . . . . . . . 4108 1 37 . 1 1 12 12 PHE H H 1 7.84 0.01 . 1 . . . . . . . . 4108 1 38 . 1 1 12 12 PHE N N 15 122.1 0.1 . 1 . . . . . . . . 4108 1 39 . 1 1 13 13 ASN H H 1 8.07 0.01 . 1 . . . . . . . . 4108 1 40 . 1 1 13 13 ASN CB C 13 38.7 0.4 . 1 . . . . . . . . 4108 1 41 . 1 1 13 13 ASN N N 15 121.00 0.1 . 1 . . . . . . . . 4108 1 42 . 1 1 14 14 ALA H H 1 8.04 0.01 . 1 . . . . . . . . 4108 1 43 . 1 1 14 14 ALA CA C 13 52.5 0.4 . 1 . . . . . . . . 4108 1 44 . 1 1 14 14 ALA CB C 13 18.9 0.4 . 1 . . . . . . . . 4108 1 45 . 1 1 14 14 ALA N N 15 124.7 0.1 . 1 . . . . . . . . 4108 1 46 . 1 1 15 15 ASP H H 1 8.19 0.01 . 1 . . . . . . . . 4108 1 47 . 1 1 15 15 ASP CA C 13 52.9 0.4 . 1 . . . . . . . . 4108 1 48 . 1 1 15 15 ASP CB C 13 37.9 0.4 . 1 . . . . . . . . 4108 1 49 . 1 1 15 15 ASP N N 15 117.3 0.1 . 1 . . . . . . . . 4108 1 50 . 1 1 16 16 LYS H H 1 7.97 0.01 . 1 . . . . . . . . 4108 1 51 . 1 1 16 16 LYS CA C 13 56.3 0.4 . 1 . . . . . . . . 4108 1 52 . 1 1 16 16 LYS CB C 13 32.7 0.4 . 1 . . . . . . . . 4108 1 53 . 1 1 16 16 LYS N N 15 121.1 0.1 . 1 . . . . . . . . 4108 1 54 . 1 1 17 17 GLY H H 1 8.07 0.01 . 1 . . . . . . . . 4108 1 55 . 1 1 17 17 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 56 . 1 1 17 17 GLY N N 15 109.00 0.1 . 1 . . . . . . . . 4108 1 57 . 1 1 18 18 PHE H H 1 7.97 0.01 . 1 . . . . . . . . 4108 1 58 . 1 1 18 18 PHE CA C 13 57.6 0.4 . 1 . . . . . . . . 4108 1 59 . 1 1 18 18 PHE CB C 13 39.6 0.4 . 1 . . . . . . . . 4108 1 60 . 1 1 18 18 PHE N N 15 119.6 0.1 . 1 . . . . . . . . 4108 1 61 . 1 1 19 19 GLY H H 1 8.17 0.01 . 1 . . . . . . . . 4108 1 62 . 1 1 19 19 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 63 . 1 1 19 19 GLY N N 15 110.1 0.1 . 1 . . . . . . . . 4108 1 64 . 1 1 20 20 PHE H H 1 7.86 0.01 . 1 . . . . . . . . 4108 1 65 . 1 1 20 20 PHE CA C 13 57.6 0.4 . 1 . . . . . . . . 4108 1 66 . 1 1 20 20 PHE CB C 13 39.6 0.4 . 1 . . . . . . . . 4108 1 67 . 1 1 20 20 PHE N N 15 120.00 0.1 . 1 . . . . . . . . 4108 1 68 . 1 1 21 21 ILE H H 1 8.02 0.01 . 1 . . . . . . . . 4108 1 69 . 1 1 21 21 ILE CB C 13 40.00 0.4 . 1 . . . . . . . . 4108 1 70 . 1 1 21 21 ILE N N 15 123.4 0.1 . 1 . . . . . . . . 4108 1 71 . 1 1 22 22 THR H H 1 8.11 0.01 . 1 . . . . . . . . 4108 1 72 . 1 1 22 22 THR CB C 13 69.7 0.4 . 1 . . . . . . . . 4108 1 73 . 1 1 22 22 THR N N 15 121.2 0.1 . 1 . . . . . . . . 4108 1 74 . 1 1 23 23 PRO CA C 13 63.2 0.4 . 1 . . . . . . . . 4108 1 75 . 1 1 23 23 PRO CB C 13 32.3 0.4 . 1 . . . . . . . . 4108 1 76 . 1 1 24 24 ASP H H 1 8.4 0.01 . 1 . . . . . . . . 4108 1 77 . 1 1 24 24 ASP CA C 13 52.9 0.4 . 1 . . . . . . . . 4108 1 78 . 1 1 24 24 ASP CB C 13 37.9 0.4 . 1 . . . . . . . . 4108 1 79 . 1 1 24 24 ASP N N 15 118.9 0.1 . 1 . . . . . . . . 4108 1 80 . 1 1 25 25 ASP H H 1 8.36 0.01 . 1 . . . . . . . . 4108 1 81 . 1 1 25 25 ASP CA C 13 52.9 0.4 . 1 . . . . . . . . 4108 1 82 . 1 1 25 25 ASP CB C 13 38.3 0.4 . 1 . . . . . . . . 4108 1 83 . 1 1 25 25 ASP N N 15 119.5 0.1 . 1 . . . . . . . . 4108 1 84 . 1 1 26 26 GLY H H 1 8.19 0.01 . 1 . . . . . . . . 4108 1 85 . 1 1 26 26 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 86 . 1 1 26 26 GLY N N 15 109.00 0.1 . 1 . . . . . . . . 4108 1 87 . 1 1 27 27 SER H H 1 8.02 0.01 . 1 . . . . . . . . 4108 1 88 . 1 1 27 27 SER CA C 13 58.5 0.4 . 1 . . . . . . . . 4108 1 89 . 1 1 27 27 SER CB C 13 63.6 0.4 . 1 . . . . . . . . 4108 1 90 . 1 1 27 27 SER N N 15 115.4 0.1 . 1 . . . . . . . . 4108 1 91 . 1 1 28 28 LYS H H 1 8.22 0.01 . 1 . . . . . . . . 4108 1 92 . 1 1 28 28 LYS CA C 13 58.5 0.4 . 1 . . . . . . . . 4108 1 93 . 1 1 28 28 LYS CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 1 94 . 1 1 28 28 LYS N N 15 122.7 0.1 . 1 . . . . . . . . 4108 1 95 . 1 1 29 29 ASP H H 1 8.28 0.01 . 1 . . . . . . . . 4108 1 96 . 1 1 29 29 ASP CA C 13 52.9 0.4 . 1 . . . . . . . . 4108 1 97 . 1 1 29 29 ASP CB C 13 37.9 0.4 . 1 . . . . . . . . 4108 1 98 . 1 1 29 29 ASP N N 15 119.7 0.1 . 1 . . . . . . . . 4108 1 99 . 1 1 30 30 VAL H H 1 7.8 0.01 . 1 . . . . . . . . 4108 1 100 . 1 1 30 30 VAL CA C 13 61.9 0.4 . 1 . . . . . . . . 4108 1 101 . 1 1 30 30 VAL CB C 13 32.7 0.4 . 1 . . . . . . . . 4108 1 102 . 1 1 30 30 VAL N N 15 120.00 0.1 . 1 . . . . . . . . 4108 1 103 . 1 1 31 31 PHE H H 1 8.11 0.01 . 1 . . . . . . . . 4108 1 104 . 1 1 31 31 PHE CA C 13 57.2 0.4 . 1 . . . . . . . . 4108 1 105 . 1 1 31 31 PHE CB C 13 39.6 0.4 . 1 . . . . . . . . 4108 1 106 . 1 1 31 31 PHE N N 15 123.7 0.1 . 1 . . . . . . . . 4108 1 107 . 1 1 32 32 VAL H H 1 7.86 0.01 . 1 . . . . . . . . 4108 1 108 . 1 1 32 32 VAL CA C 13 61.9 0.4 . 1 . . . . . . . . 4108 1 109 . 1 1 32 32 VAL CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 1 110 . 1 1 32 32 VAL N N 15 122.00 0.1 . 1 . . . . . . . . 4108 1 111 . 1 1 33 33 HIS H H 1 8.35 0.01 . 1 . . . . . . . . 4108 1 112 . 1 1 33 33 HIS CA C 13 54.6 0.4 . 1 . . . . . . . . 4108 1 113 . 1 1 33 33 HIS CB C 13 29.3 0.4 . 1 . . . . . . . . 4108 1 114 . 1 1 33 33 HIS N N 15 122.2 0.1 . 1 . . . . . . . . 4108 1 115 . 1 1 34 34 PHE H H 1 8.27 0.01 . 1 . . . . . . . . 4108 1 116 . 1 1 34 34 PHE CA C 13 57.6 0.4 . 1 . . . . . . . . 4108 1 117 . 1 1 34 34 PHE CB C 13 40.00 0.4 . 1 . . . . . . . . 4108 1 118 . 1 1 34 34 PHE N N 15 123.00 0.1 . 1 . . . . . . . . 4108 1 119 . 1 1 35 35 SER H H 1 8.2 0.01 . 1 . . . . . . . . 4108 1 120 . 1 1 35 35 SER CA C 13 57.6 0.4 . 1 . . . . . . . . 4108 1 121 . 1 1 35 35 SER CB C 13 63.6 0.4 . 1 . . . . . . . . 4108 1 122 . 1 1 35 35 SER N N 15 118.2 0.1 . 1 . . . . . . . . 4108 1 123 . 1 1 36 36 ALA H H 1 8.2 0.01 . 1 . . . . . . . . 4108 1 124 . 1 1 36 36 ALA CA C 13 52.5 0.4 . 1 . . . . . . . . 4108 1 125 . 1 1 36 36 ALA CB C 13 19.4 0.4 . 1 . . . . . . . . 4108 1 126 . 1 1 36 36 ALA N N 15 126.4 0.1 . 1 . . . . . . . . 4108 1 127 . 1 1 37 37 ILE H H 1 7.92 0.01 . 1 . . . . . . . . 4108 1 128 . 1 1 37 37 ILE CA C 13 61.1 0.4 . 1 . . . . . . . . 4108 1 129 . 1 1 37 37 ILE CB C 13 38.7 0.4 . 1 . . . . . . . . 4108 1 130 . 1 1 37 37 ILE N N 15 119.7 0.1 . 1 . . . . . . . . 4108 1 131 . 1 1 38 38 GLN H H 1 8.26 0.01 . 1 . . . . . . . . 4108 1 132 . 1 1 38 38 GLN CA C 13 55.5 0.4 . 1 . . . . . . . . 4108 1 133 . 1 1 38 38 GLN CB C 13 29.3 0.4 . 1 . . . . . . . . 4108 1 134 . 1 1 38 38 GLN N N 15 124.3 0.1 . 1 . . . . . . . . 4108 1 135 . 1 1 39 39 ASN H H 1 8.36 0.01 . 1 . . . . . . . . 4108 1 136 . 1 1 39 39 ASN CA C 13 53.3 0.4 . 1 . . . . . . . . 4108 1 137 . 1 1 39 39 ASN CB C 13 38.7 0.4 . 1 . . . . . . . . 4108 1 138 . 1 1 39 39 ASN N N 15 120.3 0.1 . 1 . . . . . . . . 4108 1 139 . 1 1 40 40 ASP H H 1 8.27 0.01 . 1 . . . . . . . . 4108 1 140 . 1 1 40 40 ASP CA C 13 52.9 0.4 . 1 . . . . . . . . 4108 1 141 . 1 1 40 40 ASP CB C 13 38.3 0.4 . 1 . . . . . . . . 4108 1 142 . 1 1 40 40 ASP N N 15 119.7 0.1 . 1 . . . . . . . . 4108 1 143 . 1 1 41 41 GLY H H 1 8.23 0.01 . 1 . . . . . . . . 4108 1 144 . 1 1 41 41 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 145 . 1 1 41 41 GLY N N 15 108.9 0.1 . 1 . . . . . . . . 4108 1 146 . 1 1 42 42 TYR H H 1 7.85 0.01 . 1 . . . . . . . . 4108 1 147 . 1 1 42 42 TYR CA C 13 58.1 0.4 . 1 . . . . . . . . 4108 1 148 . 1 1 42 42 TYR CB C 13 38.7 0.4 . 1 . . . . . . . . 4108 1 149 . 1 1 42 42 TYR N N 15 120.00 0.1 . 1 . . . . . . . . 4108 1 150 . 1 1 43 43 LYS H H 1 8.02 0.01 . 1 . . . . . . . . 4108 1 151 . 1 1 43 43 LYS CA C 13 55.9 0.4 . 1 . . . . . . . . 4108 1 152 . 1 1 43 43 LYS CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 1 153 . 1 1 43 43 LYS N N 15 123.4 0.1 . 1 . . . . . . . . 4108 1 154 . 1 1 44 44 SER H H 1 8.09 0.01 . 1 . . . . . . . . 4108 1 155 . 1 1 44 44 SER CA C 13 58.1 0.4 . 1 . . . . . . . . 4108 1 156 . 1 1 44 44 SER CB C 13 63.6 0.4 . 1 . . . . . . . . 4108 1 157 . 1 1 44 44 SER N N 15 116.9 0.1 . 1 . . . . . . . . 4108 1 158 . 1 1 45 45 LEU H H 1 8.17 0.01 . 1 . . . . . . . . 4108 1 159 . 1 1 45 45 LEU CA C 13 55.00 0.4 . 1 . . . . . . . . 4108 1 160 . 1 1 45 45 LEU CB C 13 42.2 0.4 . 1 . . . . . . . . 4108 1 161 . 1 1 45 45 LEU N N 15 124.00 0.1 . 1 . . . . . . . . 4108 1 162 . 1 1 46 46 ASP H H 1 8.34 0.01 . 1 . . . . . . . . 4108 1 163 . 1 1 46 46 ASP CA C 13 52.9 0.4 . 1 . . . . . . . . 4108 1 164 . 1 1 46 46 ASP CB C 13 37.9 0.4 . 1 . . . . . . . . 4108 1 165 . 1 1 46 46 ASP N N 15 119.3 0.1 . 1 . . . . . . . . 4108 1 166 . 1 1 47 47 GLU H H 1 8.17 0.01 . 1 . . . . . . . . 4108 1 167 . 1 1 47 47 GLU CA C 13 55.9 0.4 . 1 . . . . . . . . 4108 1 168 . 1 1 47 47 GLU CB C 13 28.8 0.4 . 1 . . . . . . . . 4108 1 169 . 1 1 47 47 GLU N N 15 120.7 0.1 . 1 . . . . . . . . 4108 1 170 . 1 1 48 48 GLY H H 1 8.24 0.01 . 1 . . . . . . . . 4108 1 171 . 1 1 48 48 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 172 . 1 1 48 48 GLY N N 15 109.3 0.1 . 1 . . . . . . . . 4108 1 173 . 1 1 49 49 GLN H H 1 8.06 0.01 . 1 . . . . . . . . 4108 1 174 . 1 1 49 49 GLN CA C 13 55.5 0.4 . 1 . . . . . . . . 4108 1 175 . 1 1 49 49 GLN CB C 13 29.7 0.4 . 1 . . . . . . . . 4108 1 176 . 1 1 49 49 GLN N N 15 119.8 0.1 . 1 . . . . . . . . 4108 1 177 . 1 1 50 50 LYS H H 1 8.3 0.01 . 1 . . . . . . . . 4108 1 178 . 1 1 50 50 LYS CA C 13 56.3 0.4 . 1 . . . . . . . . 4108 1 179 . 1 1 50 50 LYS CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 1 180 . 1 1 50 50 LYS N N 15 123.2 0.1 . 1 . . . . . . . . 4108 1 181 . 1 1 51 51 VAL H H 1 8.07 0.01 . 1 . . . . . . . . 4108 1 182 . 1 1 51 51 VAL CA C 13 61.9 0.4 . 1 . . . . . . . . 4108 1 183 . 1 1 51 51 VAL CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 1 184 . 1 1 51 51 VAL N N 15 121.6 0.1 . 1 . . . . . . . . 4108 1 185 . 1 1 52 52 SER H H 1 8.19 0.01 . 1 . . . . . . . . 4108 1 186 . 1 1 52 52 SER CA C 13 57.6 0.4 . 1 . . . . . . . . 4108 1 187 . 1 1 52 52 SER CB C 13 63.6 0.4 . 1 . . . . . . . . 4108 1 188 . 1 1 52 52 SER N N 15 119.4 0.1 . 1 . . . . . . . . 4108 1 189 . 1 1 53 53 PHE H H 1 8.14 0.01 . 1 . . . . . . . . 4108 1 190 . 1 1 53 53 PHE CA C 13 57.6 0.4 . 1 . . . . . . . . 4108 1 191 . 1 1 53 53 PHE CB C 13 40.00 0.4 . 1 . . . . . . . . 4108 1 192 . 1 1 53 53 PHE N N 15 122.5 0.1 . 1 . . . . . . . . 4108 1 193 . 1 1 54 54 THR H H 1 8.06 0.01 . 1 . . . . . . . . 4108 1 194 . 1 1 54 54 THR CA C 13 61.5 0.4 . 1 . . . . . . . . 4108 1 195 . 1 1 54 54 THR CB C 13 69.7 0.4 . 1 . . . . . . . . 4108 1 196 . 1 1 54 54 THR N N 15 116.6 0.1 . 1 . . . . . . . . 4108 1 197 . 1 1 55 55 ILE H H 1 8.11 0.01 . 1 . . . . . . . . 4108 1 198 . 1 1 55 55 ILE CA C 13 61.1 0.4 . 1 . . . . . . . . 4108 1 199 . 1 1 55 55 ILE CB C 13 38.7 0.4 . 1 . . . . . . . . 4108 1 200 . 1 1 55 55 ILE N N 15 123.6 0.1 . 1 . . . . . . . . 4108 1 201 . 1 1 56 56 GLU H H 1 8.34 0.01 . 1 . . . . . . . . 4108 1 202 . 1 1 56 56 GLU CA C 13 55.5 0.4 . 1 . . . . . . . . 4108 1 203 . 1 1 56 56 GLU CB C 13 28.8 0.4 . 1 . . . . . . . . 4108 1 204 . 1 1 56 56 GLU N N 15 124.6 0.1 . 1 . . . . . . . . 4108 1 205 . 1 1 57 57 SER H H 1 8.24 0.01 . 1 . . . . . . . . 4108 1 206 . 1 1 57 57 SER CA C 13 58.5 0.4 . 1 . . . . . . . . 4108 1 207 . 1 1 57 57 SER CB C 13 63.6 0.4 . 1 . . . . . . . . 4108 1 208 . 1 1 57 57 SER N N 15 117.3 0.1 . 1 . . . . . . . . 4108 1 209 . 1 1 58 58 GLY H H 1 8.28 0.01 . 1 . . . . . . . . 4108 1 210 . 1 1 58 58 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 211 . 1 1 58 58 GLY N N 15 110.9 0.1 . 1 . . . . . . . . 4108 1 212 . 1 1 59 59 ALA H H 1 7.99 0.01 . 1 . . . . . . . . 4108 1 213 . 1 1 59 59 ALA CA C 13 52.5 0.4 . 1 . . . . . . . . 4108 1 214 . 1 1 59 59 ALA CB C 13 19.4 0.4 . 1 . . . . . . . . 4108 1 215 . 1 1 59 59 ALA N N 15 123.7 0.1 . 1 . . . . . . . . 4108 1 216 . 1 1 60 60 LYS H H 1 8.22 0.01 . 1 . . . . . . . . 4108 1 217 . 1 1 60 60 LYS CA C 13 55.9 0.4 . 1 . . . . . . . . 4108 1 218 . 1 1 60 60 LYS CB C 13 33.5 0.4 . 1 . . . . . . . . 4108 1 219 . 1 1 60 60 LYS N N 15 120.5 0.1 . 1 . . . . . . . . 4108 1 220 . 1 1 61 61 GLY H H 1 8.08 0.01 . 1 . . . . . . . . 4108 1 221 . 1 1 61 61 GLY CA C 13 44.3 0.4 . 1 . . . . . . . . 4108 1 222 . 1 1 61 61 GLY N N 15 109.8 0.1 . 1 . . . . . . . . 4108 1 223 . 1 1 62 62 PRO CA C 13 62.8 0.4 . 1 . . . . . . . . 4108 1 224 . 1 1 62 62 PRO CB C 13 32.3 0.4 . 1 . . . . . . . . 4108 1 225 . 1 1 63 63 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 4108 1 226 . 1 1 63 63 ALA CA C 13 52.5 0.4 . 1 . . . . . . . . 4108 1 227 . 1 1 63 63 ALA CB C 13 18.9 0.4 . 1 . . . . . . . . 4108 1 228 . 1 1 63 63 ALA N N 15 124.4 0.1 . 1 . . . . . . . . 4108 1 229 . 1 1 64 64 ALA H H 1 8.11 0.01 . 1 . . . . . . . . 4108 1 230 . 1 1 64 64 ALA CA C 13 52.5 0.4 . 1 . . . . . . . . 4108 1 231 . 1 1 64 64 ALA CB C 13 19.4 0.4 . 1 . . . . . . . . 4108 1 232 . 1 1 64 64 ALA N N 15 123.3 0.1 . 1 . . . . . . . . 4108 1 233 . 1 1 65 65 GLY H H 1 8.14 0.01 . 1 . . . . . . . . 4108 1 234 . 1 1 65 65 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 1 235 . 1 1 65 65 GLY N N 15 107.5 0.1 . 1 . . . . . . . . 4108 1 236 . 1 1 66 66 ASN H H 1 8.18 0.01 . 1 . . . . . . . . 4108 1 237 . 1 1 66 66 ASN CA C 13 52.9 0.4 . 1 . . . . . . . . 4108 1 238 . 1 1 66 66 ASN CB C 13 38.7 0.4 . 1 . . . . . . . . 4108 1 239 . 1 1 66 66 ASN N N 15 118.7 0.1 . 1 . . . . . . . . 4108 1 240 . 1 1 67 67 VAL H H 1 8.04 0.01 . 1 . . . . . . . . 4108 1 241 . 1 1 67 67 VAL CA C 13 62.4 0.4 . 1 . . . . . . . . 4108 1 242 . 1 1 67 67 VAL CB C 13 32.7 0.4 . 1 . . . . . . . . 4108 1 243 . 1 1 67 67 VAL N N 15 120.1 0.1 . 1 . . . . . . . . 4108 1 244 . 1 1 68 68 THR H H 1 8.15 0.01 . 1 . . . . . . . . 4108 1 245 . 1 1 68 68 THR CA C 13 61.5 0.4 . 1 . . . . . . . . 4108 1 246 . 1 1 68 68 THR CB C 13 69.7 0.4 . 1 . . . . . . . . 4108 1 247 . 1 1 68 68 THR N N 15 117.6 0.1 . 1 . . . . . . . . 4108 1 248 . 1 1 69 69 SER H H 1 8.15 0.01 . 1 . . . . . . . . 4108 1 249 . 1 1 69 69 SER CA C 13 58.1 0.4 . 1 . . . . . . . . 4108 1 250 . 1 1 69 69 SER CB C 13 63.6 0.4 . 1 . . . . . . . . 4108 1 251 . 1 1 69 69 SER N N 15 118.3 0.1 . 1 . . . . . . . . 4108 1 252 . 1 1 70 70 LEU H H 1 8.17 0.01 . 1 . . . . . . . . 4108 1 253 . 1 1 70 70 LEU CA C 13 54.2 0.4 . 1 . . . . . . . . 4108 1 254 . 1 1 70 70 LEU CB C 13 42.4 0.4 . 1 . . . . . . . . 4108 1 255 . 1 1 70 70 LEU N N 15 124.7 0.1 . 1 . . . . . . . . 4108 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_chemical_shift_assignment_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_two _Assigned_chem_shift_list.Entry_ID 4108 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Minor 10% form assigned to CIS PRO 62' _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 $sample_one . 4108 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 56 56 GLU CA C 13 55.00 0.4 . 1 . . . . . . . . 4108 2 2 . 1 1 56 56 GLU CB C 13 32.7 0.4 . 1 . . . . . . . . 4108 2 3 . 1 1 57 57 SER H H 1 8.71 0.01 . 1 . . . . . . . . 4108 2 4 . 1 1 57 57 SER CA C 13 58.1 0.4 . 1 . . . . . . . . 4108 2 5 . 1 1 57 57 SER CB C 13 63.6 0.4 . 1 . . . . . . . . 4108 2 6 . 1 1 57 57 SER N N 15 119.2 0.1 . 1 . . . . . . . . 4108 2 7 . 1 1 58 58 GLY H H 1 8.38 0.01 . 1 . . . . . . . . 4108 2 8 . 1 1 58 58 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 2 9 . 1 1 58 58 GLY N N 15 110.9 0.1 . 1 . . . . . . . . 4108 2 10 . 1 1 60 60 LYS CA C 13 56.3 0.4 . 1 . . . . . . . . 4108 2 11 . 1 1 60 60 LYS CB C 13 33.1 0.4 . 1 . . . . . . . . 4108 2 12 . 1 1 61 61 GLY H H 1 8.15 0.01 . 1 . . . . . . . . 4108 2 13 . 1 1 61 61 GLY CA C 13 44.7 0.4 . 1 . . . . . . . . 4108 2 14 . 1 1 61 61 GLY N N 15 109.3 0.1 . 1 . . . . . . . . 4108 2 15 . 1 1 62 62 PRO CA C 13 62.4 0.4 . 1 . . . . . . . . 4108 2 16 . 1 1 62 62 PRO CB C 13 34.4 0.4 . 1 . . . . . . . . 4108 2 17 . 1 1 63 63 ALA H H 1 8.44 0.01 . 1 . . . . . . . . 4108 2 18 . 1 1 63 63 ALA CA C 13 52.5 0.4 . 1 . . . . . . . . 4108 2 19 . 1 1 63 63 ALA CB C 13 19.4 0.4 . 1 . . . . . . . . 4108 2 20 . 1 1 63 63 ALA N N 15 125.00 0.1 . 1 . . . . . . . . 4108 2 21 . 1 1 64 64 ALA H H 1 8.26 0.01 . 1 . . . . . . . . 4108 2 22 . 1 1 64 64 ALA CA C 13 52.5 0.4 . 1 . . . . . . . . 4108 2 23 . 1 1 64 64 ALA CB C 13 19.4 0.4 . 1 . . . . . . . . 4108 2 24 . 1 1 64 64 ALA N N 15 123.6 0.1 . 1 . . . . . . . . 4108 2 25 . 1 1 65 65 GLY H H 1 8.18 0.01 . 1 . . . . . . . . 4108 2 26 . 1 1 65 65 GLY CA C 13 45.2 0.4 . 1 . . . . . . . . 4108 2 27 . 1 1 65 65 GLY N N 15 107.6 0.1 . 1 . . . . . . . . 4108 2 stop_ save_