################################### # 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_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 136 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_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 . 136 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 65 65 ALA H H 1 8.88 . . 1 . . . . . . . . 136 1 2 . 1 1 65 65 ALA HA H 1 4.16 . . 1 . . . . . . . . 136 1 3 . 1 1 65 65 ALA HB1 H 1 1.74 . . 1 . . . . . . . . 136 1 4 . 1 1 65 65 ALA HB2 H 1 1.74 . . 1 . . . . . . . . 136 1 5 . 1 1 65 65 ALA HB3 H 1 1.74 . . 1 . . . . . . . . 136 1 6 . 1 1 66 66 SER H H 1 8.29 . . 1 . . . . . . . . 136 1 7 . 1 1 67 67 ALA H H 1 8.38 . . 1 . . . . . . . . 136 1 8 . 1 1 67 67 ALA HA H 1 4.05 . . 1 . . . . . . . . 136 1 9 . 1 1 67 67 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 136 1 10 . 1 1 67 67 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 136 1 11 . 1 1 67 67 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 136 1 12 . 1 1 68 68 PHE H H 1 8.09 . . 1 . . . . . . . . 136 1 13 . 1 1 69 69 THR H H 1 8.6 . . 1 . . . . . . . . 136 1 14 . 1 1 70 70 LYS H H 1 8.06 . . 1 . . . . . . . . 136 1 15 . 1 1 71 71 LYS H H 1 7.9 . . 1 . . . . . . . . 136 1 16 . 1 1 72 72 MET H H 1 7.64 . . 1 . . . . . . . . 136 1 17 . 1 1 73 73 VAL H H 1 8.29 . . 1 . . . . . . . . 136 1 18 . 1 1 74 74 GLU H H 1 8.77 . . 1 . . . . . . . . 136 1 19 . 1 1 75 75 ASN H H 1 7.33 . . 1 . . . . . . . . 136 1 20 . 1 1 76 76 ALA H H 1 6.69 . . 1 . . . . . . . . 136 1 21 . 1 1 76 76 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 136 1 22 . 1 1 76 76 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 136 1 23 . 1 1 76 76 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 136 1 24 . 1 1 107 107 ASN H H 1 9.65 . . 1 . . . . . . . . 136 1 25 . 1 1 108 108 GLU H H 1 6.19 . . 1 . . . . . . . . 136 1 26 . 1 1 109 109 ALA H H 1 7.83 . . 1 . . . . . . . . 136 1 27 . 1 1 109 109 ALA HA H 1 4.07 . . 1 . . . . . . . . 136 1 28 . 1 1 109 109 ALA HB1 H 1 1.72 . . 1 . . . . . . . . 136 1 29 . 1 1 109 109 ALA HB2 H 1 1.72 . . 1 . . . . . . . . 136 1 30 . 1 1 109 109 ALA HB3 H 1 1.72 . . 1 . . . . . . . . 136 1 31 . 1 1 110 110 LEU H H 1 7.95 . . 1 . . . . . . . . 136 1 32 . 1 1 111 111 VAL H H 1 6.88 . . 1 . . . . . . . . 136 1 33 . 1 1 112 112 ARG H H 1 9.12 . . 1 . . . . . . . . 136 1 34 . 1 1 113 113 GLN H H 1 7.09 . . 1 . . . . . . . . 136 1 35 . 1 1 114 114 GLY H H 1 8.02 . . 1 . . . . . . . . 136 1 36 . 1 1 116 116 ALA HB1 H 1 1.04 . . 1 . . . . . . . . 136 1 37 . 1 1 116 116 ALA HB2 H 1 1.04 . . 1 . . . . . . . . 136 1 38 . 1 1 116 116 ALA HB3 H 1 1.04 . . 1 . . . . . . . . 136 1 39 . 1 1 132 132 LEU H H 1 8.08 . . 1 . . . . . . . . 136 1 40 . 1 1 133 133 ARG H H 1 8.9 . . 1 . . . . . . . . 136 1 41 . 1 1 134 134 LYS H H 1 7.98 . . 1 . . . . . . . . 136 1 42 . 1 1 135 135 SER H H 1 7.6 . . 1 . . . . . . . . 136 1 43 . 1 1 136 136 GLU H H 1 8.44 . . 1 . . . . . . . . 136 1 44 . 1 1 137 137 ALA H H 1 7.94 . . 1 . . . . . . . . 136 1 45 . 1 1 137 137 ALA HA H 1 3.84 . . 1 . . . . . . . . 136 1 46 . 1 1 137 137 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 136 1 47 . 1 1 137 137 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 136 1 48 . 1 1 137 137 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 136 1 49 . 1 1 138 138 GLN H H 1 7.44 . . 1 . . . . . . . . 136 1 50 . 1 1 139 139 ALA H H 1 7.85 . . 1 . . . . . . . . 136 1 51 . 1 1 139 139 ALA HA H 1 3.95 . . 1 . . . . . . . . 136 1 52 . 1 1 139 139 ALA HB1 H 1 1.76 . . 1 . . . . . . . . 136 1 53 . 1 1 139 139 ALA HB2 H 1 1.76 . . 1 . . . . . . . . 136 1 54 . 1 1 139 139 ALA HB3 H 1 1.76 . . 1 . . . . . . . . 136 1 55 . 1 1 140 140 LYS H H 1 8.14 . . 1 . . . . . . . . 136 1 56 . 1 1 141 141 LYS H H 1 7.76 . . 1 . . . . . . . . 136 1 57 . 1 1 142 142 GLU H H 1 7.62 . . 1 . . . . . . . . 136 1 58 . 1 1 143 143 LYS H H 1 7.8 . . 1 . . . . . . . . 136 1 59 . 1 1 144 144 LEU H H 1 7.57 . . 1 . . . . . . . . 136 1 stop_ save_