################################### # 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 5609 _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 '2D NOESY' 1 $sample_1 . 5609 1 2 DQF-COSY 1 $sample_1 . 5609 1 3 E-COSY 1 $sample_1 . 5609 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.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 ALA H H 1 8.578 0.003 . 1 . . . . . . . . . 5609 1 2 . 1 1 1 1 ALA HA H 1 4.037 0.003 . 1 . . . . . . . . . 5609 1 3 . 1 1 1 1 ALA HB1 H 1 1.338 0.003 . 1 . . . . . . . . . 5609 1 4 . 1 1 1 1 ALA HB2 H 1 1.338 0.003 . 1 . . . . . . . . . 5609 1 5 . 1 1 1 1 ALA HB3 H 1 1.338 0.003 . 1 . . . . . . . . . 5609 1 6 . 1 1 2 2 GLY H H 1 8.737 0.003 . 1 . . . . . . . . . 5609 1 7 . 1 1 2 2 GLY HA2 H 1 4.063 0.003 . 2 . . . . . . . . . 5609 1 8 . 1 1 2 2 GLY HA3 H 1 3.737 0.003 . 2 . . . . . . . . . 5609 1 9 . 1 1 3 3 GLU H H 1 7.729 0.003 . 1 . . . . . . . . . 5609 1 10 . 1 1 3 3 GLU HA H 1 4.722 0.003 . 1 . . . . . . . . . 5609 1 11 . 1 1 3 3 GLU HB2 H 1 2.055 0.003 . 2 . . . . . . . . . 5609 1 12 . 1 1 3 3 GLU HB3 H 1 1.847 0.020 . 2 . . . . . . . . . 5609 1 13 . 1 1 3 3 GLU HG2 H 1 2.443 0.003 . 2 . . . . . . . . . 5609 1 14 . 1 1 3 3 GLU HG3 H 1 2.356 0.003 . 2 . . . . . . . . . 5609 1 15 . 1 1 4 4 THR H H 1 8.547 0.003 . 1 . . . . . . . . . 5609 1 16 . 1 1 4 4 THR HA H 1 4.714 0.003 . 1 . . . . . . . . . 5609 1 17 . 1 1 4 4 THR HB H 1 4.294 0.016 . 1 . . . . . . . . . 5609 1 18 . 1 1 4 4 THR HG21 H 1 1.106 0.001 . 1 . . . . . . . . . 5609 1 19 . 1 1 4 4 THR HG22 H 1 1.106 0.001 . 1 . . . . . . . . . 5609 1 20 . 1 1 4 4 THR HG23 H 1 1.106 0.001 . 1 . . . . . . . . . 5609 1 21 . 1 1 5 5 CYS H H 1 8.286 0.003 . 1 . . . . . . . . . 5609 1 22 . 1 1 5 5 CYS HA H 1 4.839 0.006 . 1 . . . . . . . . . 5609 1 23 . 1 1 5 5 CYS HB2 H 1 3.111 0.003 . 2 . . . . . . . . . 5609 1 24 . 1 1 6 6 VAL H H 1 8.604 0.003 . 1 . . . . . . . . . 5609 1 25 . 1 1 6 6 VAL HA H 1 4.022 0.003 . 1 . . . . . . . . . 5609 1 26 . 1 1 6 6 VAL HB H 1 2.013 0.003 . 1 . . . . . . . . . 5609 1 27 . 1 1 6 6 VAL HG11 H 1 0.956 0.014 . 2 . . . . . . . . . 5609 1 28 . 1 1 6 6 VAL HG12 H 1 0.956 0.014 . 2 . . . . . . . . . 5609 1 29 . 1 1 6 6 VAL HG13 H 1 0.956 0.014 . 2 . . . . . . . . . 5609 1 30 . 1 1 7 7 GLY H H 1 8.972 0.003 . 1 . . . . . . . . . 5609 1 31 . 1 1 7 7 GLY HA2 H 1 4.163 0.003 . 2 . . . . . . . . . 5609 1 32 . 1 1 7 7 GLY HA3 H 1 3.865 0.003 . 2 . . . . . . . . . 5609 1 33 . 1 1 8 8 GLY H H 1 8.324 0.003 . 1 . . . . . . . . . 5609 1 34 . 1 1 8 8 GLY HA2 H 1 4.390 0.003 . 2 . . . . . . . . . 5609 1 35 . 1 1 8 8 GLY HA3 H 1 3.955 0.003 . 2 . . . . . . . . . 5609 1 36 . 1 1 9 9 THR H H 1 7.855 0.003 . 1 . . . . . . . . . 5609 1 37 . 1 1 9 9 THR HA H 1 4.712 0.003 . 1 . . . . . . . . . 5609 1 38 . 1 1 9 9 THR HB H 1 4.158 0.001 . 1 . . . . . . . . . 5609 1 39 . 1 1 9 9 THR HG21 H 1 1.173 0.003 . 1 . . . . . . . . . 5609 1 40 . 1 1 9 9 THR HG22 H 1 1.173 0.003 . 1 . . . . . . . . . 5609 1 41 . 1 1 9 9 THR HG23 H 1 1.173 0.003 . 1 . . . . . . . . . 5609 1 42 . 1 1 10 10 CYS H H 1 8.793 0.003 . 1 . . . . . . . . . 5609 1 43 . 1 1 10 10 CYS HA H 1 4.817 0.003 . 1 . . . . . . . . . 5609 1 44 . 1 1 10 10 CYS HB2 H 1 2.837 0.003 . 1 . . . . . . . . . 5609 1 45 . 1 1 10 10 CYS HB3 H 1 3.242 0.003 . 1 . . . . . . . . . 5609 1 46 . 1 1 11 11 ASN H H 1 8.775 0.003 . 1 . . . . . . . . . 5609 1 47 . 1 1 11 11 ASN HA H 1 4.627 0.003 . 1 . . . . . . . . . 5609 1 48 . 1 1 11 11 ASN HB2 H 1 2.767 0.002 . 2 . . . . . . . . . 5609 1 49 . 1 1 12 12 THR H H 1 7.819 0.014 . 1 . . . . . . . . . 5609 1 50 . 1 1 12 12 THR HA H 1 4.574 0.002 . 1 . . . . . . . . . 5609 1 51 . 1 1 12 12 THR HB H 1 4.021 0.020 . 1 . . . . . . . . . 5609 1 52 . 1 1 12 12 THR HG21 H 1 1.209 0.003 . 1 . . . . . . . . . 5609 1 53 . 1 1 12 12 THR HG22 H 1 1.209 0.003 . 1 . . . . . . . . . 5609 1 54 . 1 1 12 12 THR HG23 H 1 1.209 0.003 . 1 . . . . . . . . . 5609 1 55 . 1 1 13 13 PRO HA H 1 4.342 0.003 . 1 . . . . . . . . . 5609 1 56 . 1 1 13 13 PRO HB2 H 1 1.915 0.003 . 1 . . . . . . . . . 5609 1 57 . 1 1 13 13 PRO HB3 H 1 2.334 0.003 . 1 . . . . . . . . . 5609 1 58 . 1 1 13 13 PRO HG2 H 1 2.136 0.003 . 2 . . . . . . . . . 5609 1 59 . 1 1 13 13 PRO HG3 H 1 2.008 0.003 . 2 . . . . . . . . . 5609 1 60 . 1 1 13 13 PRO HD2 H 1 4.108 0.003 . 2 . . . . . . . . . 5609 1 61 . 1 1 13 13 PRO HD3 H 1 3.703 0.003 . 2 . . . . . . . . . 5609 1 62 . 1 1 14 14 GLY H H 1 8.891 0.003 . 1 . . . . . . . . . 5609 1 63 . 1 1 14 14 GLY HA2 H 1 4.176 0.003 . 2 . . . . . . . . . 5609 1 64 . 1 1 14 14 GLY HA3 H 1 3.717 0.006 . 2 . . . . . . . . . 5609 1 65 . 1 1 15 15 ALA H H 1 7.768 0.003 . 1 . . . . . . . . . 5609 1 66 . 1 1 15 15 ALA HA H 1 4.968 0.003 . 1 . . . . . . . . . 5609 1 67 . 1 1 15 15 ALA HB1 H 1 1.269 0.022 . 1 . . . . . . . . . 5609 1 68 . 1 1 15 15 ALA HB2 H 1 1.269 0.022 . 1 . . . . . . . . . 5609 1 69 . 1 1 15 15 ALA HB3 H 1 1.269 0.022 . 1 . . . . . . . . . 5609 1 70 . 1 1 16 16 THR H H 1 9.373 0.003 . 1 . . . . . . . . . 5609 1 71 . 1 1 16 16 THR HA H 1 4.461 0.003 . 1 . . . . . . . . . 5609 1 72 . 1 1 16 16 THR HB H 1 3.997 0.022 . 1 . . . . . . . . . 5609 1 73 . 1 1 16 16 THR HG21 H 1 1.124 0.003 . 1 . . . . . . . . . 5609 1 74 . 1 1 16 16 THR HG22 H 1 1.124 0.003 . 1 . . . . . . . . . 5609 1 75 . 1 1 16 16 THR HG23 H 1 1.124 0.003 . 1 . . . . . . . . . 5609 1 76 . 1 1 17 17 CYS H H 1 9.064 0.003 . 1 . . . . . . . . . 5609 1 77 . 1 1 17 17 CYS HA H 1 4.691 0.003 . 1 . . . . . . . . . 5609 1 78 . 1 1 17 17 CYS HB2 H 1 2.871 0.003 . 1 . . . . . . . . . 5609 1 79 . 1 1 17 17 CYS HB3 H 1 3.143 0.003 . 1 . . . . . . . . . 5609 1 80 . 1 1 18 18 SER H H 1 8.890 0.003 . 1 . . . . . . . . . 5609 1 81 . 1 1 18 18 SER HA H 1 4.685 0.007 . 1 . . . . . . . . . 5609 1 82 . 1 1 18 18 SER HB2 H 1 3.849 0.003 . 2 . . . . . . . . . 5609 1 83 . 1 1 18 18 SER HB3 H 1 3.677 0.012 . 2 . . . . . . . . . 5609 1 84 . 1 1 19 19 TRP H H 1 8.195 0.013 . 1 . . . . . . . . . 5609 1 85 . 1 1 19 19 TRP HA H 1 4.155 0.016 . 1 . . . . . . . . . 5609 1 86 . 1 1 19 19 TRP HB2 H 1 3.255 0.018 . 2 . . . . . . . . . 5609 1 87 . 1 1 19 19 TRP HD1 H 1 7.306 0.022 . 1 . . . . . . . . . 5609 1 88 . 1 1 19 19 TRP HE3 H 1 7.502 0.014 . 1 . . . . . . . . . 5609 1 89 . 1 1 19 19 TRP HE1 H 1 10.367 0.001 . 1 . . . . . . . . . 5609 1 90 . 1 1 19 19 TRP HZ2 H 1 7.562 0.023 . 1 . . . . . . . . . 5609 1 91 . 1 1 20 20 PRO HA H 1 3.475 0.003 . 1 . . . . . . . . . 5609 1 92 . 1 1 20 20 PRO HB2 H 1 1.703 0.003 . 1 . . . . . . . . . 5609 1 93 . 1 1 20 20 PRO HB3 H 1 0.150 0.005 . 1 . . . . . . . . . 5609 1 94 . 1 1 20 20 PRO HG2 H 1 1.499 0.022 . 2 . . . . . . . . . 5609 1 95 . 1 1 20 20 PRO HG3 H 1 1.407 0.026 . 2 . . . . . . . . . 5609 1 96 . 1 1 20 20 PRO HD2 H 1 3.342 0.019 . 2 . . . . . . . . . 5609 1 97 . 1 1 20 20 PRO HD3 H 1 3.175 0.021 . 2 . . . . . . . . . 5609 1 98 . 1 1 21 21 VAL H H 1 8.108 0.014 . 1 . . . . . . . . . 5609 1 99 . 1 1 21 21 VAL HA H 1 4.326 0.020 . 1 . . . . . . . . . 5609 1 100 . 1 1 21 21 VAL HB H 1 2.251 0.024 . 1 . . . . . . . . . 5609 1 101 . 1 1 21 21 VAL HG11 H 1 0.808 0.007 . 2 . . . . . . . . . 5609 1 102 . 1 1 21 21 VAL HG12 H 1 0.808 0.007 . 2 . . . . . . . . . 5609 1 103 . 1 1 21 21 VAL HG13 H 1 0.808 0.007 . 2 . . . . . . . . . 5609 1 104 . 1 1 22 22 CYS H H 1 7.928 0.003 . 1 . . . . . . . . . 5609 1 105 . 1 1 22 22 CYS HA H 1 5.150 0.019 . 1 . . . . . . . . . 5609 1 106 . 1 1 22 22 CYS HB2 H 1 2.916 0.003 . 1 . . . . . . . . . 5609 1 107 . 1 1 22 22 CYS HB3 H 1 2.582 0.003 . 1 . . . . . . . . . 5609 1 108 . 1 1 23 23 THR H H 1 9.384 0.003 . 1 . . . . . . . . . 5609 1 109 . 1 1 23 23 THR HA H 1 5.078 0.003 . 1 . . . . . . . . . 5609 1 110 . 1 1 23 23 THR HB H 1 3.643 0.018 . 1 . . . . . . . . . 5609 1 111 . 1 1 23 23 THR HG21 H 1 0.913 0.017 . 1 . . . . . . . . . 5609 1 112 . 1 1 23 23 THR HG22 H 1 0.913 0.017 . 1 . . . . . . . . . 5609 1 113 . 1 1 23 23 THR HG23 H 1 0.913 0.017 . 1 . . . . . . . . . 5609 1 114 . 1 1 24 24 ARG H H 1 9.010 0.003 . 1 . . . . . . . . . 5609 1 115 . 1 1 24 24 ARG HA H 1 4.630 0.003 . 1 . . . . . . . . . 5609 1 116 . 1 1 24 24 ARG HB2 H 1 1.714 0.008 . 2 . . . . . . . . . 5609 1 117 . 1 1 24 24 ARG HB3 H 1 1.374 0.001 . 2 . . . . . . . . . 5609 1 118 . 1 1 24 24 ARG HG2 H 1 1.497 0.026 . 2 . . . . . . . . . 5609 1 119 . 1 1 24 24 ARG HG3 H 1 1.438 0.028 . 2 . . . . . . . . . 5609 1 120 . 1 1 24 24 ARG HD2 H 1 3.145 0.002 . 2 . . . . . . . . . 5609 1 121 . 1 1 24 24 ARG HD3 H 1 3.039 0.002 . 2 . . . . . . . . . 5609 1 122 . 1 1 24 24 ARG HE H 1 7.222 0.002 . 1 . . . . . . . . . 5609 1 123 . 1 1 25 25 ASN H H 1 9.637 0.003 . 1 . . . . . . . . . 5609 1 124 . 1 1 25 25 ASN HA H 1 4.401 0.003 . 1 . . . . . . . . . 5609 1 125 . 1 1 25 25 ASN HB2 H 1 3.075 0.003 . 2 . . . . . . . . . 5609 1 126 . 1 1 25 25 ASN HB3 H 1 2.839 0.003 . 2 . . . . . . . . . 5609 1 127 . 1 1 26 26 GLY H H 1 8.728 0.003 . 1 . . . . . . . . . 5609 1 128 . 1 1 26 26 GLY HA2 H 1 4.202 0.003 . 2 . . . . . . . . . 5609 1 129 . 1 1 26 26 GLY HA3 H 1 3.555 0.003 . 2 . . . . . . . . . 5609 1 130 . 1 1 27 27 LEU H H 1 7.636 0.003 . 1 . . . . . . . . . 5609 1 131 . 1 1 27 27 LEU HB2 H 1 1.751 0.026 . 2 . . . . . . . . . 5609 1 132 . 1 1 27 27 LEU HB3 H 1 1.602 0.016 . 2 . . . . . . . . . 5609 1 133 . 1 1 27 27 LEU HG H 1 1.608 0.056 . 1 . . . . . . . . . 5609 1 134 . 1 1 27 27 LEU HD11 H 1 0.955 0.003 . 2 . . . . . . . . . 5609 1 135 . 1 1 27 27 LEU HD12 H 1 0.955 0.003 . 2 . . . . . . . . . 5609 1 136 . 1 1 27 27 LEU HD13 H 1 0.955 0.003 . 2 . . . . . . . . . 5609 1 137 . 1 1 28 28 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . . 5609 1 138 . 1 1 28 28 PRO HB2 H 1 1.800 0.003 . 1 . . . . . . . . . 5609 1 139 . 1 1 28 28 PRO HB3 H 1 2.195 0.003 . 1 . . . . . . . . . 5609 1 140 . 1 1 28 28 PRO HG2 H 1 2.139 0.003 . 2 . . . . . . . . . 5609 1 141 . 1 1 28 28 PRO HG3 H 1 1.950 0.003 . 2 . . . . . . . . . 5609 1 142 . 1 1 28 28 PRO HD2 H 1 3.915 0.003 . 2 . . . . . . . . . 5609 1 143 . 1 1 28 28 PRO HD3 H 1 3.666 0.017 . 2 . . . . . . . . . 5609 1 144 . 1 1 29 29 VAL H H 1 8.615 0.001 . 1 . . . . . . . . . 5609 1 145 . 1 1 29 29 VAL HA H 1 3.970 0.002 . 1 . . . . . . . . . 5609 1 146 . 1 1 29 29 VAL HB H 1 1.811 0.020 . 1 . . . . . . . . . 5609 1 147 . 1 1 29 29 VAL HG11 H 1 0.827 0.006 . 2 . . . . . . . . . 5609 1 148 . 1 1 29 29 VAL HG12 H 1 0.827 0.006 . 2 . . . . . . . . . 5609 1 149 . 1 1 29 29 VAL HG13 H 1 0.827 0.006 . 2 . . . . . . . . . 5609 1 150 . 1 1 29 29 VAL HG21 H 1 0.764 0.021 . 2 . . . . . . . . . 5609 1 151 . 1 1 29 29 VAL HG22 H 1 0.764 0.021 . 2 . . . . . . . . . 5609 1 152 . 1 1 29 29 VAL HG23 H 1 0.764 0.021 . 2 . . . . . . . . . 5609 1 stop_ save_