################################### # 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 19805 _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_1 _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 13C-13C DARR' . . . 19805 1 2 '2D 15N-13C TEDOR' . . . 19805 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 1 1 DT C1' C 13 85.6 0.1 . 5 . . . . 1 DT C1' . 19805 1 2 . 1 1 1 1 DT C2 C 13 152.9 0.0 . 5 . . . . 1 DT C2 . 19805 1 3 . 1 1 1 1 DT C2' C 13 39.3 0.1 . 5 . . . . 1 DT C2' . 19805 1 4 . 1 1 1 1 DT C3' C 13 77.8 0.0 . 5 . . . . 1 DT C3' . 19805 1 5 . 1 1 1 1 DT C4 C 13 169.1 0.0 . 5 . . . . 1 DT C4 . 19805 1 6 . 1 1 1 1 DT C4' C 13 85.6 0.0 . 5 . . . . 1 DT C4' . 19805 1 7 . 1 1 1 1 DT C5 C 13 113.2 0.0 . 5 . . . . 1 DT C5 . 19805 1 8 . 1 1 1 1 DT C5' C 13 67.6 0.0 . 5 . . . . 1 DT C5' . 19805 1 9 . 1 1 1 1 DT C6 C 13 139.8 0.1 . 5 . . . . 1 DT C6 . 19805 1 10 . 1 1 1 1 DT C7 C 13 14.6 0.0 . 5 . . . . 1 DT C7 . 19805 1 11 . 1 1 1 1 DT N1 N 15 142.9 0.0 . 5 . . . . 1 DT N1 . 19805 1 12 . 1 1 1 1 DT N3 N 15 159.2 0.0 . 5 . . . . 1 DT N3 . 19805 1 13 . 1 1 2 2 DC C1' C 13 86.9 0.4 . 5 . . . . 2 DC C1' . 19805 1 14 . 1 1 2 2 DC C2 C 13 158.8 0.1 . 5 . . . . 2 DC C2 . 19805 1 15 . 1 1 2 2 DC C2' C 13 40.1 0.1 . 5 . . . . 2 DC C2' . 19805 1 16 . 1 1 2 2 DC C3' C 13 77.2 0.1 . 5 . . . . 2 DC C3' . 19805 1 17 . 1 1 2 2 DC C4 C 13 167.8 0.2 . 5 . . . . 2 DC C4 . 19805 1 18 . 1 1 2 2 DC C4' C 13 86.9 0.0 . 5 . . . . 2 DC C4' . 19805 1 19 . 1 1 2 2 DC C5 C 13 99.1 0.1 . 5 . . . . 2 DC C5 . 19805 1 20 . 1 1 2 2 DC C5' C 13 67.6 0.0 . 5 . . . . 2 DC C5' . 19805 1 21 . 1 1 2 2 DC C6 C 13 142.2 0.5 . 5 . . . . 2 DC C6 . 19805 1 22 . 1 1 2 2 DC N1 N 15 150.7 0.4 . 5 . . . . 2 DC N1 . 19805 1 23 . 1 1 2 2 DC N3 N 15 196.3 0.0 . 5 . . . . 2 DC N3 . 19805 1 24 . 1 1 2 2 DC N4 N 15 98.2 0.0 . 5 . . . . 2 DC N4 . 19805 1 25 . 1 1 5 5 DA C1' C 13 84.9 0.3 . 5 . . . . 5 DA C1' . 19805 1 26 . 1 1 5 5 DA C2 C 13 154.0 0.1 . 5 . . . . 5 DA C2 . 19805 1 27 . 1 1 5 5 DA C2' C 13 40.8 0.2 . 5 . . . . 5 DA C2' . 19805 1 28 . 1 1 5 5 DA C3' C 13 79.4 0.0 . 5 . . . . 5 DA C3' . 19805 1 29 . 1 1 5 5 DA C4 C 13 150.3 0.2 . 5 . . . . 5 DA C4 . 19805 1 30 . 1 1 5 5 DA C4' C 13 87.0 0.0 . 5 . . . . 5 DA C4' . 19805 1 31 . 1 1 5 5 DA C5 C 13 119.9 0.1 . 5 . . . . 5 DA C5 . 19805 1 32 . 1 1 5 5 DA C5' C 13 68.4 0.0 . 5 . . . . 5 DA C5' . 19805 1 33 . 1 1 5 5 DA C6 C 13 157.4 0.1 . 5 . . . . 5 DA C6 . 19805 1 34 . 1 1 5 5 DA C8 C 13 141.6 0.2 . 5 . . . . 5 DA C8 . 19805 1 35 . 1 1 5 5 DA N1 N 15 223.4 0.0 . 5 . . . . 5 DA N1 . 19805 1 36 . 1 1 5 5 DA N3 N 15 214.5 0.0 . 5 . . . . 5 DA N3 . 19805 1 37 . 1 1 5 5 DA N6 N 15 80.8 0.0 . 5 . . . . 5 DA N6 . 19805 1 38 . 1 1 5 5 DA N7 N 15 234.1 0.0 . 5 . . . . 5 DA N7 . 19805 1 39 . 1 1 5 5 DA N9 N 15 170.2 0.0 . 5 . . . . 5 DA N9 . 19805 1 40 . 1 1 8 8 DG C1' C 13 84.5 0.0 . 5 . . . . 8 DG C1' . 19805 1 41 . 1 1 8 8 DG C2 C 13 156.7 0.1 . 5 . . . . 8 DG C2 . 19805 1 42 . 1 1 8 8 DG C2' C 13 40.6 0.0 . 5 . . . . 8 DG C2' . 19805 1 43 . 1 1 8 8 DG C3' C 13 79.2 0.0 . 5 . . . . 8 DG C3' . 19805 1 44 . 1 1 8 8 DG C4 C 13 153.1 0.2 . 5 . . . . 8 DG C4 . 19805 1 45 . 1 1 8 8 DG C4' C 13 86.6 0.0 . 5 . . . . 8 DG C4' . 19805 1 46 . 1 1 8 8 DG C5 C 13 117.4 0.1 . 5 . . . . 8 DG C5 . 19805 1 47 . 1 1 8 8 DG C5' C 13 68.3 0.2 . 5 . . . . 8 DG C5' . 19805 1 48 . 1 1 8 8 DG C6 C 13 161.4 0.1 . 5 . . . . 8 DG C6 . 19805 1 49 . 1 1 8 8 DG C8 C 13 137.5 0.4 . 5 . . . . 8 DG C8 . 19805 1 50 . 1 1 8 8 DG N1 N 15 147.4 0.0 . 5 . . . . 8 DG N1 . 19805 1 51 . 1 1 8 8 DG N2 N 15 76.1 0.0 . 5 . . . . 8 DG N2 . 19805 1 52 . 1 1 8 8 DG N7 N 15 238.3 0.1 . 5 . . . . 8 DG N7 . 19805 1 53 . 1 1 8 8 DG N9 N 15 168.5 0.1 . 5 . . . . 8 DG N9 . 19805 1 stop_ save_