################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6719 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 6719 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 58.78 0.004 . . . . . . . . . . 6719 1 2 . 1 1 2 2 SER CB C 13 63.718 0 . . . . . . . . . . 6719 1 3 . 1 1 2 2 SER HA H 1 4.515 0 . . . . . . . . . . 6719 1 4 . 1 1 2 2 SER HB2 H 1 3.803 0.001 . . . . . . . . . . 6719 1 5 . 1 1 2 2 SER HB3 H 1 3.657 0.001 . . . . . . . . . . 6719 1 6 . 1 1 2 2 SER H H 1 8.798 0.000 . . . . . . . . . . 6719 1 7 . 1 1 2 2 SER N N 15 115.934 0.003 . . . . . . . . . . 6719 1 8 . 1 1 3 3 TRP CA C 13 56.948 0.002 . . . . . . . . . . 6719 1 9 . 1 1 3 3 TRP CB C 13 31.095 0.003 . . . . . . . . . . 6719 1 10 . 1 1 3 3 TRP CD1 C 13 128.434 0.001 . . . . . . . . . . 6719 1 11 . 1 1 3 3 TRP CE3 C 13 120.508 0.007 . . . . . . . . . . 6719 1 12 . 1 1 3 3 TRP CH2 C 13 124.863 0.007 . . . . . . . . . . 6719 1 13 . 1 1 3 3 TRP CZ2 C 13 114.852 0 . . . . . . . . . . 6719 1 14 . 1 1 3 3 TRP CZ3 C 13 123.729 0.002 . . . . . . . . . . 6719 1 15 . 1 1 3 3 TRP HA H 1 5.252 0 . . . . . . . . . . 6719 1 16 . 1 1 3 3 TRP HB2 H 1 3.052 0 . . . . . . . . . . 6719 1 17 . 1 1 3 3 TRP HB3 H 1 3.241 0 . . . . . . . . . . 6719 1 18 . 1 1 3 3 TRP HD1 H 1 7.329 0 . . . . . . . . . . 6719 1 19 . 1 1 3 3 TRP HE3 H 1 7.365 0.001 . . . . . . . . . . 6719 1 20 . 1 1 3 3 TRP HH2 H 1 7.049 0 . . . . . . . . . . 6719 1 21 . 1 1 3 3 TRP HZ2 H 1 7.495 0.001 . . . . . . . . . . 6719 1 22 . 1 1 3 3 TRP HZ3 H 1 7 0.008 . . . . . . . . . . 6719 1 23 . 1 1 3 3 TRP HE1 H 1 10.376 0.001 . . . . . . . . . . 6719 1 24 . 1 1 3 3 TRP NE1 N 15 130.042 0.003 . . . . . . . . . . 6719 1 25 . 1 1 3 3 TRP H H 1 8.359 0.001 . . . . . . . . . . 6719 1 26 . 1 1 3 3 TRP N N 15 120.589 0.003 . . . . . . . . . . 6719 1 27 . 1 1 4 4 THR CA C 13 59.983 0.009 . . . . . . . . . . 6719 1 28 . 1 1 4 4 THR CB C 13 72.302 0.001 . . . . . . . . . . 6719 1 29 . 1 1 4 4 THR CG2 C 13 22.369 0.001 . . . . . . . . . . 6719 1 30 . 1 1 4 4 THR HA H 1 4.842 0.001 . . . . . . . . . . 6719 1 31 . 1 1 4 4 THR HB H 1 4.24 0 . . . . . . . . . . 6719 1 32 . 1 1 4 4 THR HG21 H 1 1.312 0 . . . . . . . . . . 6719 1 33 . 1 1 4 4 THR HG22 H 1 1.312 0 . . . . . . . . . . 6719 1 34 . 1 1 4 4 THR HG23 H 1 1.312 0 . . . . . . . . . . 6719 1 35 . 1 1 4 4 THR H H 1 9.427 0.001 . . . . . . . . . . 6719 1 36 . 1 1 4 4 THR N N 15 115.222 0.003 . . . . . . . . . . 6719 1 37 . 1 1 5 5 GLU CA C 13 55.379 0.001 . . . . . . . . . . 6719 1 38 . 1 1 5 5 GLU CB C 13 30.479 0 . . . . . . . . . . 6719 1 39 . 1 1 5 5 GLU CG C 13 33.668 0.005 . . . . . . . . . . 6719 1 40 . 1 1 5 5 GLU HA H 1 4.576 0.001 . . . . . . . . . . 6719 1 41 . 1 1 5 5 GLU HB2 H 1 1.832 0 . . . . . . . . . . 6719 1 42 . 1 1 5 5 GLU HG2 H 1 2.078 0.001 . . . . . . . . . . 6719 1 43 . 1 1 5 5 GLU H H 1 8.821 0.001 . . . . . . . . . . 6719 1 44 . 1 1 5 5 GLU N N 15 124.115 0.013 . . . . . . . . . . 6719 1 45 . 1 1 6 6 HIS CA C 13 53.907 0 . . . . . . . . . . 6719 1 46 . 1 1 6 6 HIS CB C 13 32.384 0 . . . . . . . . . . 6719 1 47 . 1 1 6 6 HIS CD2 C 13 119.316 0.017 . . . . . . . . . . 6719 1 48 . 1 1 6 6 HIS CE1 C 13 137.014 0.024 . . . . . . . . . . 6719 1 49 . 1 1 6 6 HIS HA H 1 4.45 0.002 . . . . . . . . . . 6719 1 50 . 1 1 6 6 HIS HB2 H 1 2.647 0 . . . . . . . . . . 6719 1 51 . 1 1 6 6 HIS HB3 H 1 1.199 0 . . . . . . . . . . 6719 1 52 . 1 1 6 6 HIS HD2 H 1 6.69 0 . . . . . . . . . . 6719 1 53 . 1 1 6 6 HIS HE1 H 1 8.573 0.001 . . . . . . . . . . 6719 1 54 . 1 1 6 6 HIS H H 1 8.624 0.001 . . . . . . . . . . 6719 1 55 . 1 1 6 6 HIS N N 15 122.055 0.005 . . . . . . . . . . 6719 1 56 . 1 1 7 7 LYS CA C 13 54.674 0.001 . . . . . . . . . . 6719 1 57 . 1 1 7 7 LYS CB C 13 34.91 0.002 . . . . . . . . . . 6719 1 58 . 1 1 7 7 LYS CD C 13 29.25 0.028 . . . . . . . . . . 6719 1 59 . 1 1 7 7 LYS CE C 13 41.924 0.001 . . . . . . . . . . 6719 1 60 . 1 1 7 7 LYS CG C 13 24.769 0.02 . . . . . . . . . . 6719 1 61 . 1 1 7 7 LYS HA H 1 5.179 0.001 . . . . . . . . . . 6719 1 62 . 1 1 7 7 LYS HD2 H 1 1.532 0.001 . . . . . . . . . . 6719 1 63 . 1 1 7 7 LYS HD3 H 1 1.611 0 . . . . . . . . . . 6719 1 64 . 1 1 7 7 LYS HB2 H 1 1.687 0.002 . . . . . . . . . . 6719 1 65 . 1 1 7 7 LYS HE2 H 1 2.915 0 . . . . . . . . . . 6719 1 66 . 1 1 7 7 LYS HG2 H 1 1.38 0.001 . . . . . . . . . . 6719 1 67 . 1 1 7 7 LYS H H 1 8.517 0.001 . . . . . . . . . . 6719 1 68 . 1 1 7 7 LYS N N 15 119.700 0.002 . . . . . . . . . . 6719 1 69 . 1 1 8 8 SER CA C 13 57.355 0.002 . . . . . . . . . . 6719 1 70 . 1 1 8 8 SER CB C 13 63.157 0.003 . . . . . . . . . . 6719 1 71 . 1 1 8 8 SER HA H 1 4.969 0 . . . . . . . . . . 6719 1 72 . 1 1 8 8 SER HB2 H 1 4.56 0 . . . . . . . . . . 6719 1 73 . 1 1 8 8 SER HB3 H 1 4.172 0 . . . . . . . . . . 6719 1 74 . 1 1 8 8 SER H H 1 9.704 0.001 . . . . . . . . . . 6719 1 75 . 1 1 8 8 SER N N 15 122.371 0.012 . . . . . . . . . . 6719 1 76 . 1 1 9 9 PRO CA C 13 65.917 0.003 . . . . . . . . . . 6719 1 77 . 1 1 9 9 PRO CB C 13 31.917 0.004 . . . . . . . . . . 6719 1 78 . 1 1 9 9 PRO CD C 13 51.12 0.012 . . . . . . . . . . 6719 1 79 . 1 1 9 9 PRO CG C 13 28.131 0.016 . . . . . . . . . . 6719 1 80 . 1 1 9 9 PRO HA H 1 4.414 0 . . . . . . . . . . 6719 1 81 . 1 1 9 9 PRO HB2 H 1 2.45 0 . . . . . . . . . . 6719 1 82 . 1 1 9 9 PRO HB3 H 1 1.932 0.002 . . . . . . . . . . 6719 1 83 . 1 1 9 9 PRO HD2 H 1 4.006 0.001 . . . . . . . . . . 6719 1 84 . 1 1 9 9 PRO HD3 H 1 3.869 0.002 . . . . . . . . . . 6719 1 85 . 1 1 9 9 PRO HG2 H 1 2.038 0.001 . . . . . . . . . . 6719 1 86 . 1 1 9 9 PRO HG3 H 1 2.13 0.001 . . . . . . . . . . 6719 1 87 . 1 1 10 10 ASP CA C 13 52.839 0.002 . . . . . . . . . . 6719 1 88 . 1 1 10 10 ASP CB C 13 39.157 0.004 . . . . . . . . . . 6719 1 89 . 1 1 10 10 ASP HA H 1 4.711 0.001 . . . . . . . . . . 6719 1 90 . 1 1 10 10 ASP HB2 H 1 3.03 0.002 . . . . . . . . . . 6719 1 91 . 1 1 10 10 ASP HB3 H 1 2.767 0.001 . . . . . . . . . . 6719 1 92 . 1 1 10 10 ASP H H 1 7.929 0.001 . . . . . . . . . . 6719 1 93 . 1 1 10 10 ASP N N 15 112.260 0.018 . . . . . . . . . . 6719 1 94 . 1 1 11 11 GLY CA C 13 45.58 0.002 . . . . . . . . . . 6719 1 95 . 1 1 11 11 GLY HA3 H 1 3.642 0 . . . . . . . . . . 6719 1 96 . 1 1 11 11 GLY HA2 H 1 4.335 0 . . . . . . . . . . 6719 1 97 . 1 1 11 11 GLY H H 1 8.370 0.002 . . . . . . . . . . 6719 1 98 . 1 1 11 11 GLY N N 15 108.723 0.001 . . . . . . . . . . 6719 1 99 . 1 1 12 12 ARG CA C 13 56.498 0 . . . . . . . . . . 6719 1 100 . 1 1 12 12 ARG CB C 13 32.364 0.003 . . . . . . . . . . 6719 1 101 . 1 1 12 12 ARG CD C 13 43.541 0.023 . . . . . . . . . . 6719 1 102 . 1 1 12 12 ARG CG C 13 27.378 0.014 . . . . . . . . . . 6719 1 103 . 1 1 12 12 ARG HA H 1 4.503 0.001 . . . . . . . . . . 6719 1 104 . 1 1 12 12 ARG HD2 H 1 2.561 0.001 . . . . . . . . . . 6719 1 105 . 1 1 12 12 ARG HD3 H 1 2.704 0 . . . . . . . . . . 6719 1 106 . 1 1 12 12 ARG HG2 H 1 1.677 0.001 . . . . . . . . . . 6719 1 107 . 1 1 12 12 ARG HG3 H 1 1.604 0.003 . . . . . . . . . . 6719 1 108 . 1 1 12 12 ARG HB2 H 1 1.963 0.001 . . . . . . . . . . 6719 1 109 . 1 1 12 12 ARG H H 1 7.852 0.001 . . . . . . . . . . 6719 1 110 . 1 1 12 12 ARG N N 15 122.102 0.004 . . . . . . . . . . 6719 1 111 . 1 1 13 13 THR CA C 13 63.428 0 . . . . . . . . . . 6719 1 112 . 1 1 13 13 THR CB C 13 70.163 0.003 . . . . . . . . . . 6719 1 113 . 1 1 13 13 THR CG2 C 13 22.24 0.001 . . . . . . . . . . 6719 1 114 . 1 1 13 13 THR HA H 1 4.94 0.001 . . . . . . . . . . 6719 1 115 . 1 1 13 13 THR HB H 1 4.024 0 . . . . . . . . . . 6719 1 116 . 1 1 13 13 THR HG21 H 1 0.916 0 . . . . . . . . . . 6719 1 117 . 1 1 13 13 THR HG22 H 1 0.916 0 . . . . . . . . . . 6719 1 118 . 1 1 13 13 THR HG23 H 1 0.916 0 . . . . . . . . . . 6719 1 119 . 1 1 13 13 THR H H 1 9.026 0.002 . . . . . . . . . . 6719 1 120 . 1 1 13 13 THR N N 15 122.914 0.016 . . . . . . . . . . 6719 1 121 . 1 1 14 14 TYR CA C 13 55.461 0.003 . . . . . . . . . . 6719 1 122 . 1 1 14 14 TYR CB C 13 40.239 0.03 . . . . . . . . . . 6719 1 123 . 1 1 14 14 TYR CD1 C 13 133.798 0.001 . . . . . . . . . . 6719 1 124 . 1 1 14 14 TYR CD2 C 13 133.798 0.001 . . . . . . . . . . 6719 1 125 . 1 1 14 14 TYR CE1 C 13 118.031 0.001 . . . . . . . . . . 6719 1 126 . 1 1 14 14 TYR CE2 C 13 118.031 0.001 . . . . . . . . . . 6719 1 127 . 1 1 14 14 TYR HA H 1 4.955 0 . . . . . . . . . . 6719 1 128 . 1 1 14 14 TYR HB2 H 1 2.363 0.001 . . . . . . . . . . 6719 1 129 . 1 1 14 14 TYR HB3 H 1 2.654 0.002 . . . . . . . . . . 6719 1 130 . 1 1 14 14 TYR HD1 H 1 6.816 0.002 . . . . . . . . . . 6719 1 131 . 1 1 14 14 TYR HE1 H 1 6.276 0.002 . . . . . . . . . . 6719 1 132 . 1 1 14 14 TYR H H 1 8.974 0.001 . . . . . . . . . . 6719 1 133 . 1 1 14 14 TYR N N 15 122.693 0.005 . . . . . . . . . . 6719 1 134 . 1 1 15 15 TYR CA C 13 56.598 0.001 . . . . . . . . . . 6719 1 135 . 1 1 15 15 TYR CB C 13 41.231 0.013 . . . . . . . . . . 6719 1 136 . 1 1 15 15 TYR CD1 C 13 133.781 0 . . . . . . . . . . 6719 1 137 . 1 1 15 15 TYR CD2 C 13 133.781 0 . . . . . . . . . . 6719 1 138 . 1 1 15 15 TYR CE1 C 13 117.473 0.005 . . . . . . . . . . 6719 1 139 . 1 1 15 15 TYR CE2 C 13 117.473 0.005 . . . . . . . . . . 6719 1 140 . 1 1 15 15 TYR HA H 1 5.374 0 . . . . . . . . . . 6719 1 141 . 1 1 15 15 TYR HB2 H 1 2.867 0 . . . . . . . . . . 6719 1 142 . 1 1 15 15 TYR HB3 H 1 2.708 0.001 . . . . . . . . . . 6719 1 143 . 1 1 15 15 TYR HD1 H 1 6.841 0.001 . . . . . . . . . . 6719 1 144 . 1 1 15 15 TYR HE1 H 1 6.673 0 . . . . . . . . . . 6719 1 145 . 1 1 15 15 TYR H H 1 9.072 0.000 . . . . . . . . . . 6719 1 146 . 1 1 15 15 TYR N N 15 118.216 0.006 . . . . . . . . . . 6719 1 147 . 1 1 16 16 TYR CA C 13 56.091 0 . . . . . . . . . . 6719 1 148 . 1 1 16 16 TYR CB C 13 43.155 0.009 . . . . . . . . . . 6719 1 149 . 1 1 16 16 TYR CD1 C 13 133.512 0.005 . . . . . . . . . . 6719 1 150 . 1 1 16 16 TYR CD2 C 13 133.512 0.005 . . . . . . . . . . 6719 1 151 . 1 1 16 16 TYR CE1 C 13 117.696 0.006 . . . . . . . . . . 6719 1 152 . 1 1 16 16 TYR CE2 C 13 117.696 0.006 . . . . . . . . . . 6719 1 153 . 1 1 16 16 TYR HA H 1 5.719 0 . . . . . . . . . . 6719 1 154 . 1 1 16 16 TYR HB2 H 1 2.642 0.004 . . . . . . . . . . 6719 1 155 . 1 1 16 16 TYR HB3 H 1 2.704 0.003 . . . . . . . . . . 6719 1 156 . 1 1 16 16 TYR HD1 H 1 6.984 0.001 . . . . . . . . . . 6719 1 157 . 1 1 16 16 TYR HE1 H 1 6.578 0 . . . . . . . . . . 6719 1 158 . 1 1 16 16 TYR H H 1 9.470 0.001 . . . . . . . . . . 6719 1 159 . 1 1 16 16 TYR N N 15 123.393 0.005 . . . . . . . . . . 6719 1 160 . 1 1 17 17 ASN CA C 13 51.328 0.01 . . . . . . . . . . 6719 1 161 . 1 1 17 17 ASN CB C 13 38.143 0.002 . . . . . . . . . . 6719 1 162 . 1 1 17 17 ASN HA H 1 4.516 0.001 . . . . . . . . . . 6719 1 163 . 1 1 17 17 ASN HB2 H 1 2.304 0 . . . . . . . . . . 6719 1 164 . 1 1 17 17 ASN HB3 H 1 -0.037 0.001 . . . . . . . . . . 6719 1 165 . 1 1 17 17 ASN H H 1 8.203 0.001 . . . . . . . . . . 6719 1 166 . 1 1 17 17 ASN N N 15 131.247 0.002 . . . . . . . . . . 6719 1 167 . 1 1 17 17 ASN ND2 N 15 112.367 0.090 . . . . . . . . . . 6719 1 168 . 1 1 17 17 ASN HD21 H 1 6.898 0.001 . . . . . . . . . . 6719 1 169 . 1 1 18 18 THR CA C 13 64.234 0.001 . . . . . . . . . . 6719 1 170 . 1 1 18 18 THR CB C 13 68.75 0.002 . . . . . . . . . . 6719 1 171 . 1 1 18 18 THR CG2 C 13 22.386 0 . . . . . . . . . . 6719 1 172 . 1 1 18 18 THR HA H 1 3.687 0.001 . . . . . . . . . . 6719 1 173 . 1 1 18 18 THR HB H 1 4.298 0 . . . . . . . . . . 6719 1 174 . 1 1 18 18 THR HG21 H 1 1.392 0 . . . . . . . . . . 6719 1 175 . 1 1 18 18 THR HG22 H 1 1.392 0 . . . . . . . . . . 6719 1 176 . 1 1 18 18 THR HG23 H 1 1.392 0 . . . . . . . . . . 6719 1 177 . 1 1 18 18 THR H H 1 8.354 0.001 . . . . . . . . . . 6719 1 178 . 1 1 18 18 THR N N 15 116.904 0.004 . . . . . . . . . . 6719 1 179 . 1 1 19 19 GLU CA C 13 57.757 0 . . . . . . . . . . 6719 1 180 . 1 1 19 19 GLU CB C 13 28.937 0.053 . . . . . . . . . . 6719 1 181 . 1 1 19 19 GLU HA H 1 4.286 0 . . . . . . . . . . 6719 1 182 . 1 1 19 19 GLU HB2 H 1 2.056 0.001 . . . . . . . . . . 6719 1 183 . 1 1 19 19 GLU H H 1 8.160 0.000 . . . . . . . . . . 6719 1 184 . 1 1 19 19 GLU N N 15 120.374 0.002 . . . . . . . . . . 6719 1 185 . 1 1 20 20 THR CA C 13 61.619 0.001 . . . . . . . . . . 6719 1 186 . 1 1 20 20 THR CB C 13 69.76 0.008 . . . . . . . . . . 6719 1 187 . 1 1 20 20 THR CG2 C 13 21.158 0.001 . . . . . . . . . . 6719 1 188 . 1 1 20 20 THR HA H 1 4.114 0 . . . . . . . . . . 6719 1 189 . 1 1 20 20 THR HB H 1 4.224 0.001 . . . . . . . . . . 6719 1 190 . 1 1 20 20 THR HG21 H 1 0.969 0 . . . . . . . . . . 6719 1 191 . 1 1 20 20 THR HG22 H 1 0.969 0 . . . . . . . . . . 6719 1 192 . 1 1 20 20 THR HG23 H 1 0.969 0 . . . . . . . . . . 6719 1 193 . 1 1 20 20 THR H H 1 7.632 0.001 . . . . . . . . . . 6719 1 194 . 1 1 20 20 THR N N 15 108.807 0.006 . . . . . . . . . . 6719 1 195 . 1 1 21 21 LYS CA C 13 57.434 0.001 . . . . . . . . . . 6719 1 196 . 1 1 21 21 LYS CB C 13 28.671 0.006 . . . . . . . . . . 6719 1 197 . 1 1 21 21 LYS CD C 13 29.245 0.003 . . . . . . . . . . 6719 1 198 . 1 1 21 21 LYS CE C 13 42.395 0.009 . . . . . . . . . . 6719 1 199 . 1 1 21 21 LYS CG C 13 25.299 0.005 . . . . . . . . . . 6719 1 200 . 1 1 21 21 LYS HA H 1 3.642 0 . . . . . . . . . . 6719 1 201 . 1 1 21 21 LYS HB2 H 1 2.129 0.003 . . . . . . . . . . 6719 1 202 . 1 1 21 21 LYS HB3 H 1 2.054 0 . . . . . . . . . . 6719 1 203 . 1 1 21 21 LYS HD2 H 1 1.606 0.003 . . . . . . . . . . 6719 1 204 . 1 1 21 21 LYS HE2 H 1 2.955 0.001 . . . . . . . . . . 6719 1 205 . 1 1 21 21 LYS HG2 H 1 1.2 0.001 . . . . . . . . . . 6719 1 206 . 1 1 21 21 LYS H H 1 7.945 0.001 . . . . . . . . . . 6719 1 207 . 1 1 21 21 LYS N N 15 116.596 0.008 . . . . . . . . . . 6719 1 208 . 1 1 22 22 GLN CA C 13 55.315 0.002 . . . . . . . . . . 6719 1 209 . 1 1 22 22 GLN CB C 13 31.139 0.008 . . . . . . . . . . 6719 1 210 . 1 1 22 22 GLN CG C 13 33.824 0.14 . . . . . . . . . . 6719 1 211 . 1 1 22 22 GLN HA H 1 4.427 0.001 . . . . . . . . . . 6719 1 212 . 1 1 22 22 GLN HB2 H 1 2.059 0.001 . . . . . . . . . . 6719 1 213 . 1 1 22 22 GLN HB3 H 1 1.723 0 . . . . . . . . . . 6719 1 214 . 1 1 22 22 GLN HG2 H 1 2.312 0.006 . . . . . . . . . . 6719 1 215 . 1 1 22 22 GLN HG3 H 1 2.36 0.007 . . . . . . . . . . 6719 1 216 . 1 1 22 22 GLN HE21 H 1 7.057 0.001 . . . . . . . . . . 6719 1 217 . 1 1 22 22 GLN HE22 H 1 7.658 0.002 . . . . . . . . . . 6719 1 218 . 1 1 22 22 GLN H H 1 7.027 0.001 . . . . . . . . . . 6719 1 219 . 1 1 22 22 GLN N N 15 117.824 0.038 . . . . . . . . . . 6719 1 220 . 1 1 22 22 GLN NE2 N 15 113.100 0.031 . . . . . . . . . . 6719 1 221 . 1 1 23 23 SER CA C 13 56.861 0.006 . . . . . . . . . . 6719 1 222 . 1 1 23 23 SER CB C 13 66.157 0.001 . . . . . . . . . . 6719 1 223 . 1 1 23 23 SER HA H 1 6.126 0 . . . . . . . . . . 6719 1 224 . 1 1 23 23 SER HB2 H 1 3.574 0 . . . . . . . . . . 6719 1 225 . 1 1 23 23 SER HB3 H 1 3.66 0 . . . . . . . . . . 6719 1 226 . 1 1 23 23 SER H H 1 8.637 0.001 . . . . . . . . . . 6719 1 227 . 1 1 23 23 SER N N 15 117.695 0.007 . . . . . . . . . . 6719 1 228 . 1 1 24 24 THR CA C 13 59.57 0.032 . . . . . . . . . . 6719 1 229 . 1 1 24 24 THR CB C 13 70.199 0.001 . . . . . . . . . . 6719 1 230 . 1 1 24 24 THR CG2 C 13 20.514 0.005 . . . . . . . . . . 6719 1 231 . 1 1 24 24 THR HA H 1 4.818 0.003 . . . . . . . . . . 6719 1 232 . 1 1 24 24 THR HB H 1 4.257 0.001 . . . . . . . . . . 6719 1 233 . 1 1 24 24 THR HG21 H 1 1.142 0 . . . . . . . . . . 6719 1 234 . 1 1 24 24 THR HG22 H 1 1.142 0 . . . . . . . . . . 6719 1 235 . 1 1 24 24 THR HG23 H 1 1.142 0 . . . . . . . . . . 6719 1 236 . 1 1 24 24 THR H H 1 9.505 0.001 . . . . . . . . . . 6719 1 237 . 1 1 24 24 THR N N 15 118.670 0.002 . . . . . . . . . . 6719 1 238 . 1 1 25 25 TRP CA C 13 58.054 0.001 . . . . . . . . . . 6719 1 239 . 1 1 25 25 TRP CB C 13 30.838 0.001 . . . . . . . . . . 6719 1 240 . 1 1 25 25 TRP CD1 C 13 128.033 0 . . . . . . . . . . 6719 1 241 . 1 1 25 25 TRP CE3 C 13 121.998 0.003 . . . . . . . . . . 6719 1 242 . 1 1 25 25 TRP CH2 C 13 124.232 0.002 . . . . . . . . . . 6719 1 243 . 1 1 25 25 TRP CZ2 C 13 114.657 0.001 . . . . . . . . . . 6719 1 244 . 1 1 25 25 TRP CZ3 C 13 122.181 0.023 . . . . . . . . . . 6719 1 245 . 1 1 25 25 TRP HA H 1 5.131 0 . . . . . . . . . . 6719 1 246 . 1 1 25 25 TRP HB2 H 1 3.675 0.001 . . . . . . . . . . 6719 1 247 . 1 1 25 25 TRP HB3 H 1 3.154 0 . . . . . . . . . . 6719 1 248 . 1 1 25 25 TRP HD1 H 1 7.354 0 . . . . . . . . . . 6719 1 249 . 1 1 25 25 TRP HE3 H 1 8.098 0.001 . . . . . . . . . . 6719 1 250 . 1 1 25 25 TRP HH2 H 1 7.065 0.002 . . . . . . . . . . 6719 1 251 . 1 1 25 25 TRP HZ2 H 1 7.347 0.001 . . . . . . . . . . 6719 1 252 . 1 1 25 25 TRP HZ3 H 1 6.898 0.001 . . . . . . . . . . 6719 1 253 . 1 1 25 25 TRP HE1 H 1 10.081 0.001 . . . . . . . . . . 6719 1 254 . 1 1 25 25 TRP H H 1 8.751 0.001 . . . . . . . . . . 6719 1 255 . 1 1 25 25 TRP N N 15 125.518 0.003 . . . . . . . . . . 6719 1 256 . 1 1 25 25 TRP NE1 N 15 129.434 0.004 . . . . . . . . . . 6719 1 257 . 1 1 26 26 GLU CA C 13 54.704 0.008 . . . . . . . . . . 6719 1 258 . 1 1 26 26 GLU CB C 13 29.618 0.011 . . . . . . . . . . 6719 1 259 . 1 1 26 26 GLU CG C 13 33.181 0.018 . . . . . . . . . . 6719 1 260 . 1 1 26 26 GLU HA H 1 4.475 0.002 . . . . . . . . . . 6719 1 261 . 1 1 26 26 GLU HB2 H 1 1.841 0 . . . . . . . . . . 6719 1 262 . 1 1 26 26 GLU HB3 H 1 1.897 0.007 . . . . . . . . . . 6719 1 263 . 1 1 26 26 GLU HG2 H 1 2.368 0.001 . . . . . . . . . . 6719 1 264 . 1 1 26 26 GLU H H 1 8.275 0.001 . . . . . . . . . . 6719 1 265 . 1 1 26 26 GLU N N 15 119.554 0.006 . . . . . . . . . . 6719 1 266 . 1 1 27 27 LYS CA C 13 54.537 0 . . . . . . . . . . 6719 1 267 . 1 1 27 27 LYS CB C 13 32.538 0.006 . . . . . . . . . . 6719 1 268 . 1 1 27 27 LYS CD C 13 29.515 0.012 . . . . . . . . . . 6719 1 269 . 1 1 27 27 LYS CE C 13 41.83 0.003 . . . . . . . . . . 6719 1 270 . 1 1 27 27 LYS CG C 13 24.009 0.002 . . . . . . . . . . 6719 1 271 . 1 1 27 27 LYS HA H 1 2.872 0.001 . . . . . . . . . . 6719 1 272 . 1 1 27 27 LYS HB2 H 1 1.368 0.001 . . . . . . . . . . 6719 1 273 . 1 1 27 27 LYS HB3 H 1 1.301 0.001 . . . . . . . . . . 6719 1 274 . 1 1 27 27 LYS HG2 H 1 1.041 0.001 . . . . . . . . . . 6719 1 275 . 1 1 27 27 LYS HG3 H 1 0.806 0.001 . . . . . . . . . . 6719 1 276 . 1 1 27 27 LYS HD2 H 1 1.5 0.002 . . . . . . . . . . 6719 1 277 . 1 1 27 27 LYS HE2 H 1 2.87 0.001 . . . . . . . . . . 6719 1 278 . 1 1 27 27 LYS H H 1 8.324 0.001 . . . . . . . . . . 6719 1 279 . 1 1 27 27 LYS N N 15 127.025 0.036 . . . . . . . . . . 6719 1 280 . 1 1 28 28 PRO CA C 13 62.479 0.013 . . . . . . . . . . 6719 1 281 . 1 1 28 28 PRO CB C 13 31.887 0.016 . . . . . . . . . . 6719 1 282 . 1 1 28 28 PRO CD C 13 50.429 0.002 . . . . . . . . . . 6719 1 283 . 1 1 28 28 PRO CG C 13 25.997 0.001 . . . . . . . . . . 6719 1 284 . 1 1 28 28 PRO HA H 1 3.939 0 . . . . . . . . . . 6719 1 285 . 1 1 28 28 PRO HD2 H 1 2.507 0.001 . . . . . . . . . . 6719 1 286 . 1 1 28 28 PRO HD3 H 1 2.263 0.001 . . . . . . . . . . 6719 1 287 . 1 1 28 28 PRO HG2 H 1 0.694 0 . . . . . . . . . . 6719 1 288 . 1 1 28 28 PRO HG3 H 1 0.331 0 . . . . . . . . . . 6719 1 289 . 1 1 28 28 PRO HB2 H 1 1.15 0.001 . . . . . . . . . . 6719 1 290 . 1 1 29 29 ASP CA C 13 52.872 0.004 . . . . . . . . . . 6719 1 291 . 1 1 29 29 ASP CB C 13 38.547 0.017 . . . . . . . . . . 6719 1 292 . 1 1 29 29 ASP HA H 1 4.565 0 . . . . . . . . . . 6719 1 293 . 1 1 29 29 ASP HB2 H 1 2.787 0 . . . . . . . . . . 6719 1 294 . 1 1 29 29 ASP HB3 H 1 2.74 0 . . . . . . . . . . 6719 1 295 . 1 1 29 29 ASP H H 1 8.379 0.000 . . . . . . . . . . 6719 1 296 . 1 1 29 29 ASP N N 15 119.870 0.000 . . . . . . . . . . 6719 1 297 . 1 1 30 30 ASP CA C 13 53.379 0.014 . . . . . . . . . . 6719 1 298 . 1 1 30 30 ASP CB C 13 39.593 0.073 . . . . . . . . . . 6719 1 299 . 1 1 30 30 ASP HA H 1 4.531 0.001 . . . . . . . . . . 6719 1 300 . 1 1 30 30 ASP HB2 H 1 2.858 0 . . . . . . . . . . 6719 1 301 . 1 1 30 30 ASP HB3 H 1 2.805 0 . . . . . . . . . . 6719 1 302 . 1 1 30 30 ASP H H 1 7.934 0.002 . . . . . . . . . . 6719 1 303 . 1 1 30 30 ASP N N 15 123.201 0.001 . . . . . . . . . . 6719 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_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6719 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 6719 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 . 2 2 1 1 GLY HA2 H 1 3.903 0 . . . . . . . . . . 6719 2 2 . 2 2 2 2 SER HA H 1 4.587 0.002 . . . . . . . . . . 6719 2 3 . 2 2 2 2 SER HB2 H 1 3.872 0.003 . . . . . . . . . . 6719 2 4 . 2 2 3 3 THR HA H 1 4.34 0 . . . . . . . . . . 6719 2 5 . 2 2 3 3 THR HB H 1 4.187 0.001 . . . . . . . . . . 6719 2 6 . 2 2 3 3 THR HG21 H 1 1.189 0.003 . . . . . . . . . . 6719 2 7 . 2 2 3 3 THR HG22 H 1 1.189 0.003 . . . . . . . . . . 6719 2 8 . 2 2 3 3 THR HG23 H 1 1.189 0.003 . . . . . . . . . . 6719 2 9 . 2 2 4 4 ALA HA H 1 4.533 0.001 . . . . . . . . . . 6719 2 10 . 2 2 4 4 ALA HB1 H 1 1.328 0.003 . . . . . . . . . . 6719 2 11 . 2 2 4 4 ALA HB2 H 1 1.328 0.003 . . . . . . . . . . 6719 2 12 . 2 2 4 4 ALA HB3 H 1 1.328 0.003 . . . . . . . . . . 6719 2 13 . 2 2 5 5 PRO HA H 1 4.564 0.002 . . . . . . . . . . 6719 2 14 . 2 2 5 5 PRO HB2 H 1 1.62 0.003 . . . . . . . . . . 6719 2 15 . 2 2 5 5 PRO HB3 H 1 1.985 0.004 . . . . . . . . . . 6719 2 16 . 2 2 5 5 PRO HD2 H 1 3.424 0.003 . . . . . . . . . . 6719 2 17 . 2 2 5 5 PRO HD3 H 1 3.683 0.001 . . . . . . . . . . 6719 2 18 . 2 2 5 5 PRO HG2 H 1 1.734 0.004 . . . . . . . . . . 6719 2 19 . 2 2 6 6 PRO HA H 1 4.351 0.004 . . . . . . . . . . 6719 2 20 . 2 2 6 6 PRO HB2 H 1 1.85 0.002 . . . . . . . . . . 6719 2 21 . 2 2 6 6 PRO HB3 H 1 2.239 0.003 . . . . . . . . . . 6719 2 22 . 2 2 6 6 PRO HD2 H 1 3.465 0.001 . . . . . . . . . . 6719 2 23 . 2 2 6 6 PRO HD3 H 1 3.714 0.001 . . . . . . . . . . 6719 2 24 . 2 2 6 6 PRO HG2 H 1 1.987 0.002 . . . . . . . . . . 6719 2 25 . 2 2 7 7 LEU HA H 1 4.294 0.003 . . . . . . . . . . 6719 2 26 . 2 2 7 7 LEU HB2 H 1 1.442 0.005 . . . . . . . . . . 6719 2 27 . 2 2 7 7 LEU HB3 H 1 1.518 0.002 . . . . . . . . . . 6719 2 28 . 2 2 7 7 LEU HG H 1 1.645 0.002 . . . . . . . . . . 6719 2 29 . 2 2 7 7 LEU HD11 H 1 0.796 0.003 . . . . . . . . . . 6719 2 30 . 2 2 7 7 LEU HD12 H 1 0.796 0.003 . . . . . . . . . . 6719 2 31 . 2 2 7 7 LEU HD13 H 1 0.796 0.003 . . . . . . . . . . 6719 2 32 . 2 2 7 7 LEU HD21 H 1 0.926 0.002 . . . . . . . . . . 6719 2 33 . 2 2 7 7 LEU HD22 H 1 0.926 0.002 . . . . . . . . . . 6719 2 34 . 2 2 7 7 LEU HD23 H 1 0.926 0.002 . . . . . . . . . . 6719 2 35 . 2 2 8 8 PRO HA H 1 4.31 0.002 . . . . . . . . . . 6719 2 36 . 2 2 8 8 PRO HB2 H 1 1.731 0.005 . . . . . . . . . . 6719 2 37 . 2 2 8 8 PRO HB3 H 1 2.192 0.003 . . . . . . . . . . 6719 2 38 . 2 2 8 8 PRO HD2 H 1 3.231 0.004 . . . . . . . . . . 6719 2 39 . 2 2 8 8 PRO HD3 H 1 3.499 0.003 . . . . . . . . . . 6719 2 40 . 2 2 8 8 PRO HG2 H 1 1.546 0.005 . . . . . . . . . . 6719 2 41 . 2 2 8 8 PRO HG3 H 1 1.737 0.002 . . . . . . . . . . 6719 2 42 . 2 2 9 9 ARG HA H 1 4.242 0.002 . . . . . . . . . . 6719 2 43 . 2 2 9 9 ARG HB2 H 1 1.751 0.003 . . . . . . . . . . 6719 2 44 . 2 2 9 9 ARG HB3 H 1 1.89 0.004 . . . . . . . . . . 6719 2 45 . 2 2 9 9 ARG HD2 H 1 3.215 0 . . . . . . . . . . 6719 2 46 . 2 2 9 9 ARG HG2 H 1 1.656 0.002 . . . . . . . . . . 6719 2 stop_ save_