################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50095 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 'imino groups of unmodified yeast tRNAPhe' _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' . . . 50095 1 2 '2D 1H-1H NOESY' . . . 50095 1 3 '2D 1H-15N BEST-TROSY' . . . 50095 1 4 '3D 1H-15N NOESY' . . . 50095 1 5 '2D 1H-1H NOESY' . . . 50095 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'all 1H' 1 -0.07 0.01 50095 1 'TROSY offset' 'all 15N' 15 0.6 0.1 50095 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 G H1 H 1 12.499 0.020 . 1 . . . . . 1 G H1 . 50095 1 2 . 1 . 1 1 1 G N1 N 15 148.463 0.200 . 1 . . . . . 1 G N1 . 50095 1 3 . 1 . 1 3 3 G H1 H 1 12.280 0.020 . 1 . . . . . 3 G H1 . 50095 1 4 . 1 . 1 3 3 G N1 N 15 147.792 0.200 . 1 . . . . . 3 G N1 . 50095 1 5 . 1 . 1 4 4 G H1 H 1 10.325 0.020 . 1 . . . . . 4 G H1 . 50095 1 6 . 1 . 1 4 4 G N1 N 15 143.561 0.200 . 1 . . . . . 4 G N1 . 50095 1 7 . 1 . 1 6 6 U H3 H 1 14.355 0.020 . 1 . . . . . 6 U H3 . 50095 1 8 . 1 . 1 6 6 U N3 N 15 163.172 0.200 . 1 . . . . . 6 U N3 . 50095 1 9 . 1 . 1 7 7 U H3 H 1 13.238 0.020 . 1 . . . . . 7 U H3 . 50095 1 10 . 1 . 1 7 7 U N3 N 15 161.381 0.200 . 1 . . . . . 7 U N3 . 50095 1 11 . 1 . 1 8 8 U H3 H 1 14.269 0.020 . 1 . . . . . 8 U H3 . 50095 1 12 . 1 . 1 8 8 U N3 N 15 164.457 0.200 . 1 . . . . . 8 U N3 . 50095 1 13 . 1 . 1 10 10 G H1 H 1 12.721 0.020 . 1 . . . . . 10 G H1 . 50095 1 14 . 1 . 1 10 10 G N1 N 15 149.502 0.200 . 1 . . . . . 10 G N1 . 50095 1 15 . 1 . 1 12 12 U H3 H 1 13.749 0.020 . 1 . . . . . 12 U H3 . 50095 1 16 . 1 . 1 12 12 U N3 N 15 160.955 0.200 . 1 . . . . . 12 U N3 . 50095 1 17 . 1 . 1 15 15 G H1 H 1 12.075 0.020 . 1 . . . . . 15 G H1 . 50095 1 18 . 1 . 1 15 15 G N1 N 15 147.928 0.200 . 1 . . . . . 15 G N1 . 50095 1 19 . 1 . 1 18 18 G H1 H 1 9.339 0.020 . 1 . . . . . 18 G H1 . 50095 1 20 . 1 . 1 18 18 G N1 N 15 147.301 0.200 . 1 . . . . . 18 G N1 . 50095 1 21 . 1 . 1 22 22 G H1 H 1 12.805 0.020 . 1 . . . . . 22 G H1 . 50095 1 22 . 1 . 1 22 22 G N1 N 15 148.245 0.200 . 1 . . . . . 22 G N1 . 50095 1 23 . 1 . 1 24 24 G H1 H 1 13.677 0.020 . 1 . . . . . 24 G H1 . 50095 1 24 . 1 . 1 24 24 G N1 N 15 148.789 0.200 . 1 . . . . . 24 G N1 . 50095 1 25 . 1 . 1 30 30 G H1 H 1 12.503 0.020 . 1 . . . . . 30 G H1 . 50095 1 26 . 1 . 1 30 30 G N1 N 15 147.356 0.200 . 1 . . . . . 30 G N1 . 50095 1 27 . 1 . 1 41 41 U H3 H 1 13.106 0.020 . 1 . . . . . 41 U H3 . 50095 1 28 . 1 . 1 41 41 U N3 N 15 162.020 0.200 . 1 . . . . . 41 U N3 . 50095 1 29 . 1 . 1 42 42 G H1 H 1 12.129 0.020 . 1 . . . . . 42 G H1 . 50095 1 30 . 1 . 1 42 42 G N1 N 15 147.158 0.200 . 1 . . . . . 42 G N1 . 50095 1 31 . 1 . 1 43 43 G H1 H 1 12.520 0.020 . 1 . . . . . 43 G H1 . 50095 1 32 . 1 . 1 43 43 G N1 N 15 148.040 0.200 . 1 . . . . . 43 G N1 . 50095 1 33 . 1 . 1 46 46 G H1 H 1 12.545 0.020 . 1 . . . . . 46 G H1 . 50095 1 34 . 1 . 1 46 46 G N1 N 15 148.764 0.200 . 1 . . . . . 46 G N1 . 50095 1 35 . 1 . 1 50 50 U H3 H 1 13.221 0.020 . 1 . . . . . 50 U H3 . 50095 1 36 . 1 . 1 50 50 U N3 N 15 162.670 0.200 . 1 . . . . . 50 U N3 . 50095 1 37 . 1 . 1 51 51 G H1 H 1 12.324 0.020 . 1 . . . . . 51 G H1 . 50095 1 38 . 1 . 1 51 51 G N1 N 15 147.668 0.200 . 1 . . . . . 51 G N1 . 50095 1 39 . 1 . 1 52 52 U H3 H 1 13.757 0.020 . 1 . . . . . 52 U H3 . 50095 1 40 . 1 . 1 52 52 U N3 N 15 163.088 0.200 . 1 . . . . . 52 U N3 . 50095 1 41 . 1 . 1 53 53 G H1 H 1 12.473 0.020 . 1 . . . . . 53 G H1 . 50095 1 42 . 1 . 1 53 53 G N1 N 15 147.957 0.200 . 1 . . . . . 53 G N1 . 50095 1 43 . 1 . 1 54 54 U H3 H 1 13.630 0.020 . 1 . . . . . 54 U H3 . 50095 1 44 . 1 . 1 54 54 U N3 N 15 161.218 0.200 . 1 . . . . . 54 U N3 . 50095 1 45 . 1 . 1 55 55 U H3 H 1 11.644 0.020 . 1 . . . . . 55 U H3 . 50095 1 46 . 1 . 1 55 55 U N3 N 15 161.076 0.200 . 1 . . . . . 55 U N3 . 50095 1 47 . 1 . 1 65 65 G H1 H 1 12.427 0.020 . 1 . . . . . 65 G H1 . 50095 1 48 . 1 . 1 65 65 G N1 N 15 147.836 0.200 . 1 . . . . . 65 G N1 . 50095 1 49 . 1 . 1 68 68 U H3 H 1 13.853 0.020 . 1 . . . . . 68 U H3 . 50095 1 50 . 1 . 1 68 68 U N3 N 15 161.800 0.200 . 1 . . . . . 68 U N3 . 50095 1 51 . 1 . 1 69 69 U H3 H 1 11.737 0.020 . 1 . . . . . 69 U H3 . 50095 1 52 . 1 . 1 69 69 U N3 N 15 159.204 0.200 . 1 . . . . . 69 U N3 . 50095 1 53 . 1 . 1 71 71 G H1 H 1 12.879 0.020 . 1 . . . . . 71 G H1 . 50095 1 54 . 1 . 1 71 71 G N1 N 15 148.339 0.200 . 1 . . . . . 71 G N1 . 50095 1 stop_ save_