################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7422 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Diamagnetic_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 '2D 1H-15N HSQC' . . . 7422 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 4 4 VAL H H 1 7.928 . . . . . . . 116 VAL H . 7422 1 2 . 1 1 7 7 ASN H H 1 7.84 . . . . . . . 119 ASN H . 7422 1 3 . 1 1 27 27 LYS H H 1 8.306 . . . . . . . 139 LYS H . 7422 1 4 . 1 1 30 30 ALA H H 1 6.919 . . . . . . . 142 ALA H . 7422 1 5 . 1 1 31 31 ASN H H 1 9.593 . . . . . . . 143 ASN H . 7422 1 6 . 1 1 32 32 ARG H H 1 8.6 . . . . . . . 144 ARG H . 7422 1 7 . 1 1 33 33 ILE H H 1 8.195 . . . . . . . 145 ILE H . 7422 1 8 . 1 1 39 39 ARG H H 1 8.174 . . . . . . . 151 ARG H . 7422 1 9 . 1 1 42 42 ASP H H 1 8.485 . . . . . . . 154 ASP H . 7422 1 10 . 1 1 45 45 PHE H H 1 7.666 . . . . . . . 157 PHE H . 7422 1 11 . 1 1 51 51 PHE H H 1 8.163 . . . . . . . 163 PHE H . 7422 1 12 . 1 1 52 52 ASN H H 1 8.726 . . . . . . . 164 ASN H . 7422 1 13 . 1 1 54 54 ARG H H 1 7.412 . . . . . . . 166 ARG H . 7422 1 14 . 1 1 55 55 ASN H H 1 8.079 . . . . . . . 167 ASN H . 7422 1 15 . 1 1 60 60 VAL H H 1 7.355 . . . . . . . 172 VAL H . 7422 1 16 . 1 1 63 63 THR H H 1 10.072 . . . . . . . 175 THR H . 7422 1 17 . 1 1 64 64 LYS H H 1 9.089 . . . . . . . 176 LYS H . 7422 1 18 . 1 1 65 65 LEU H H 1 7.948 . . . . . . . 177 LEU H . 7422 1 19 . 1 1 67 67 ASN H H 1 9.184 . . . . . . . 179 ASN H . 7422 1 20 . 1 1 68 68 ASN H H 1 7.805 . . . . . . . 180 ASN H . 7422 1 21 . 1 1 70 70 GLY H H 1 8.25 . . . . . . . 182 GLY H . 7422 1 22 . 1 1 73 73 GLU H H 1 9.181 . . . . . . . 185 GLU H . 7422 1 23 . 1 1 75 75 GLN H H 1 8.835 . . . . . . . 187 GLN H . 7422 1 24 . 1 1 77 77 VAL H H 1 7.893 . . . . . . . 189 VAL H . 7422 1 25 . 1 1 115 115 LYS H H 1 7.112 . . . . . . . 227 LYS H . 7422 1 26 . 1 1 117 117 ASN H H 1 8.429 . . . . . . . 229 ASN H . 7422 1 27 . 1 1 118 118 GLU H H 1 7.442 . . . . . . . 230 GLU H . 7422 1 28 . 1 1 120 120 SER H H 1 7.703 . . . . . . . 232 SER H . 7422 1 29 . 1 1 121 121 LYS H H 1 7.891 . . . . . . . 233 LYS H . 7422 1 30 . 1 1 123 123 GLY H H 1 9.274 . . . . . . . 235 GLY H . 7422 1 31 . 1 1 126 126 GLY H H 1 8.866 . . . . . . . 238 GLY H . 7422 1 32 . 1 1 128 128 ILE H H 1 7.902 . . . . . . . 240 ILE H . 7422 1 33 . 1 1 129 129 ASP H H 1 8.934 . . . . . . . 241 ASP H . 7422 1 34 . 1 1 131 131 THR H H 1 9.095 . . . . . . . 243 THR H . 7422 1 stop_ save_