################################### # 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 17921 _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 1H-15N HSQC' . . . 17921 1 2 '2D 1H-1H NOESY' . . . 17921 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 G H1 H 1 12.323 0.000 . 1 . . . . 2 G H1 . 17921 1 2 . 1 1 2 2 G N1 N 15 146.968 0.000 . 1 . . . . 2 G N1 . 17921 1 3 . 1 1 3 3 A H2 H 1 7.391 0.000 . 1 . . . . 3 A H2 . 17921 1 4 . 1 1 4 4 G H1 H 1 12.683 0.000 . 1 . . . . 4 G H1 . 17921 1 5 . 1 1 4 4 G N1 N 15 147.204 0.000 . 1 . . . . 4 G N1 . 17921 1 6 . 1 1 5 5 G H1 H 1 12.286 0.000 . 1 . . . . 5 G H1 . 17921 1 7 . 1 1 5 5 G N1 N 15 147.086 0.000 . 1 . . . . 5 G N1 . 17921 1 8 . 1 1 6 6 A H2 H 1 7.393 0.001 . 1 . . . . 6 A H2 . 17921 1 9 . 1 1 7 7 U H3 H 1 12.547 0.001 . 1 . . . . 7 U H3 . 17921 1 10 . 1 1 9 9 U H3 H 1 11.048 0.000 . 1 . . . . 9 U H3 . 17921 1 11 . 1 1 10 10 G H1 H 1 12.394 0.002 . 1 . . . . 10 G H1 . 17921 1 12 . 1 1 10 10 G N1 N 15 147.199 0.000 . 1 . . . . 10 G N1 . 17921 1 13 . 1 1 11 11 G H1 H 1 12.001 0.000 . 1 . . . . 11 G H1 . 17921 1 14 . 1 1 11 11 G N1 N 15 147.024 0.000 . 1 . . . . 11 G N1 . 17921 1 15 . 1 1 12 12 A H2 H 1 7.027 0.000 . 1 . . . . 12 A H2 . 17921 1 16 . 1 1 13 13 A H2 H 1 7.336 0.000 . 1 . . . . 13 A H2 . 17921 1 17 . 1 1 14 14 G H1 H 1 12.403 0.004 . 1 . . . . 14 G H1 . 17921 1 18 . 1 1 14 14 G N1 N 15 146.722 0.000 . 1 . . . . 14 G N1 . 17921 1 19 . 1 1 15 15 A H2 H 1 7.038 0.000 . 1 . . . . 15 A H2 . 17921 1 20 . 1 1 16 16 A H2 H 1 7.716 0.000 . 1 . . . . 16 A H2 . 17921 1 21 . 1 1 19 19 G H1 H 1 10.138 0.000 . 1 . . . . 19 G H1 . 17921 1 22 . 1 1 19 19 G N1 N 15 142.425 0.000 . 1 . . . . 19 G N1 . 17921 1 23 . 1 1 20 20 G H1 H 1 11.054 0.001 . 1 . . . . 20 G H1 . 17921 1 24 . 1 1 20 20 G N1 N 15 143.416 0.000 . 1 . . . . 20 G N1 . 17921 1 25 . 1 1 21 21 G H1 H 1 13.137 0.000 . 1 . . . . 21 G H1 . 17921 1 26 . 1 1 21 21 G H21 H 1 9.048 0.005 . 2 . . . . 21 G H21 . 17921 1 27 . 1 1 21 21 G H22 H 1 8.524 0.001 . 2 . . . . 21 G H22 . 17921 1 28 . 1 1 21 21 G N1 N 15 147.610 0.000 . 1 . . . . 21 G N1 . 17921 1 29 . 1 1 22 22 G H1 H 1 10.810 0.001 . 1 . . . . 22 G H1 . 17921 1 30 . 1 1 22 22 G N1 N 15 145.946 0.000 . 1 . . . . 22 G N1 . 17921 1 31 . 1 1 27 27 U H3 H 1 11.784 0.000 . 1 . . . . 27 U H3 . 17921 1 32 . 1 1 27 27 U N3 N 15 157.764 0.000 . 1 . . . . 27 U N3 . 17921 1 33 . 1 1 28 28 U H3 H 1 11.971 0.002 . 1 . . . . 28 U H3 . 17921 1 34 . 1 1 28 28 U N3 N 15 158.591 0.000 . 1 . . . . 28 U N3 . 17921 1 35 . 1 1 29 29 G H1 H 1 12.266 0.000 . 1 . . . . 29 G H1 . 17921 1 36 . 1 1 29 29 G N1 N 15 147.083 0.000 . 1 . . . . 29 G N1 . 17921 1 37 . 1 1 30 30 G H1 H 1 13.249 0.000 . 1 . . . . 30 G H1 . 17921 1 38 . 1 1 30 30 G N1 N 15 148.255 0.000 . 1 . . . . 30 G N1 . 17921 1 39 . 1 1 31 31 U H3 H 1 14.314 0.001 . 1 . . . . 31 U H3 . 17921 1 40 . 1 1 31 31 U N3 N 15 162.458 0.000 . 1 . . . . 31 U N3 . 17921 1 41 . 1 1 32 32 U H3 H 1 13.787 0.001 . 1 . . . . 32 U H3 . 17921 1 42 . 1 1 32 32 U N3 N 15 162.179 0.000 . 1 . . . . 32 U N3 . 17921 1 43 . 1 1 34 34 U H3 H 1 13.785 0.000 . 1 . . . . 34 U H3 . 17921 1 44 . 1 1 34 34 U N3 N 15 162.990 0.000 . 1 . . . . 34 U N3 . 17921 1 45 . 1 1 35 35 U H3 H 1 13.730 0.000 . 1 . . . . 35 U H3 . 17921 1 46 . 1 1 35 35 U N3 N 15 162.986 0.000 . 1 . . . . 35 U N3 . 17921 1 47 . 1 1 38 38 U H3 H 1 11.046 0.000 . 1 . . . . 38 U H3 . 17921 1 48 . 1 1 38 38 U N3 N 15 157.251 0.000 . 1 . . . . 38 U N3 . 17921 1 49 . 1 1 41 41 G H1 H 1 12.129 0.000 . 1 . . . . 41 G H1 . 17921 1 50 . 1 1 41 41 G N1 N 15 147.048 0.000 . 1 . . . . 41 G N1 . 17921 1 51 . 1 1 42 42 U H3 H 1 13.959 0.004 . 1 . . . . 42 U H3 . 17921 1 52 . 1 1 42 42 U N3 N 15 162.751 0.000 . 1 . . . . 42 U N3 . 17921 1 53 . 1 1 45 45 U H3 H 1 13.966 0.000 . 1 . . . . 45 U H3 . 17921 1 54 . 1 1 45 45 U N3 N 15 162.656 0.000 . 1 . . . . 45 U N3 . 17921 1 stop_ save_