################################### # 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 51144 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tRNA_CS _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 . _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 TROSY' . . . 51144 1 2 '2D 1H-13C HSQC' . . . 51144 1 3 '3D 15N-separated NOESY' . . . 51144 1 6 '2D 1H-1H NOESY' . . . 51144 1 11 2D-HNN-COSY . . . 51144 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51144 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 2 2 G H1 H 1 12.47 . . 1 . . . . . 2 G H1 . 51144 1 2 . 1 . 1 2 2 G N1 N 15 147.7 . . 1 . . . . . 2 G N1 . 51144 1 3 . 1 . 1 4 4 G H1 H 1 12.7 . . 5 . . . . . 4 G H1 . 51144 1 4 . 1 . 1 4 4 G N1 N 15 147.3 . . 5 . . . . . 4 G N1 . 51144 1 5 . 1 . 1 5 5 G H1 H 1 12.61 . . 1 . . . . . 5 G H1 . 51144 1 6 . 1 . 1 5 5 G N1 N 15 147.4 . . 1 . . . . . 5 G N1 . 51144 1 7 . 1 . 1 6 6 G H1 H 1 12.98 . . 5 . . . . . 6 G H1 . 51144 1 8 . 1 . 1 6 6 G N1 N 15 148 . . 5 . . . . . 6 G N1 . 51144 1 9 . 1 . 1 7 7 G H1 H 1 12.56 . . 1 . . . . . 7 G H1 . 51144 1 10 . 1 . 1 7 7 G N1 N 15 147.2 . . 1 . . . . . 7 G N1 . 51144 1 11 . 1 . 1 8 8 4SU H3 H 1 14.53 . . 1 . . . . . 8 U H3 . 51144 1 12 . 1 . 1 8 8 4SU N3 N 15 182 . . 1 . . . . . 8 U N3 . 51144 1 13 . 1 . 1 12 12 G H1 H 1 12 . . 1 . . . . . 12 G H1 . 51144 1 14 . 1 . 1 12 12 G N1 N 15 146.1 . . 1 . . . . . 12 G N1 . 51144 1 15 . 1 . 1 15 15 G H1 H 1 10.47 . . 9 . . . . . 15 G H1 . 51144 1 16 . 1 . 1 15 15 G N1 N 15 146.1 . . 9 . . . . . 15 G N1 . 51144 1 17 . 1 . 1 19 19 G H1 H 1 9.29 . . 9 . . . . . 19 G H1 . 51144 1 18 . 1 . 1 19 19 G N1 N 15 144.2 . . 9 . . . . . 19 G N1 . 51144 1 19 . 1 . 1 20 20 G H1 H 1 12.21 . . 1 . . . . . 20 G H1 . 51144 1 20 . 1 . 1 20 20 G N1 N 15 148 . . 1 . . . . . 20 G N1 . 51144 1 21 . 1 . 1 21 21 H2U H3 H 1 9.97 . . 1 . . . . . 21 U H3 . 51144 1 22 . 1 . 1 21 21 H2U H5 H 1 3.75 . . 2 . . . . . 21 U H5 . 51144 1 23 . 1 . 1 21 21 H2U H6 H 1 2.87 . . 2 . . . . . 21 U H6 . 51144 1 24 . 1 . 1 21 21 H2U C5 C 13 38.9 . . 1 . . . . . 21 U C5 . 51144 1 25 . 1 . 1 21 21 H2U C6 C 13 33 . . 1 . . . . . 21 U C6 . 51144 1 26 . 1 . 1 21 21 H2U N3 N 15 151.8 . . 1 . . . . . 21 U N3 . 51144 1 27 . 1 . 1 23 23 G H1 H 1 12.7 . . 5 . . . . . 23 G H1 . 51144 1 28 . 1 . 1 23 23 G N1 N 15 147.3 . . 5 . . . . . 23 G N1 . 51144 1 29 . 1 . 1 25 25 U H3 H 1 11.63 . . 1 . . . . . 25 U H3 . 51144 1 30 . 1 . 1 25 25 U N3 N 15 159.4 . . 1 . . . . . 25 U N3 . 51144 1 31 . 1 . 1 28 28 U H3 H 1 13.69 . . 1 . . . . . 28 U H3 . 51144 1 32 . 1 . 1 28 28 U N3 N 15 159.4 . . 1 . . . . . 28 U N3 . 51144 1 33 . 1 . 1 30 30 G H1 H 1 13.4 . . 1 . . . . . 30 G H1 . 51144 1 34 . 1 . 1 30 30 G N1 N 15 147.5 . . 1 . . . . . 30 G N1 . 51144 1 35 . 1 . 1 31 31 G H1 H 1 13.18 . . 1 . . . . . 31 G H1 . 51144 1 36 . 1 . 1 31 31 G N1 N 15 148.3 . . 1 . . . . . 31 G N1 . 51144 1 37 . 1 . 1 32 32 G H1 H 1 12.98 . . 5 . . . . . 32 G H1 . 51144 1 38 . 1 . 1 32 32 G N1 N 15 148 . . 5 . . . . . 32 G N1 . 51144 1 39 . 1 . 1 33 33 OMC HM21 H 1 3.76 . . 1 . . . . . 33 C H6' . 51144 1 40 . 1 . 1 33 33 OMC HM22 H 1 3.76 . . 1 . . . . . 33 C H6' . 51144 1 41 . 1 . 1 33 33 OMC HM23 H 1 3.76 . . 1 . . . . . 33 C H6' . 51144 1 42 . 1 . 1 33 33 OMC CM2 C 13 60.2 . . 1 . . . . . 33 C C6' . 51144 1 43 . 1 . 1 43 43 G H1 H 1 11.9 . . 9 . . . . . 43 G H1 . 51144 1 44 . 1 . 1 43 43 G N1 N 15 146.1 . . 9 . . . . . 43 G N1 . 51144 1 45 . 1 . 1 50 50 G H1 H 1 13.3 . . 1 . . . . . 50 G H1 . 51144 1 46 . 1 . 1 50 50 G N1 N 15 148.4 . . 1 . . . . . 50 G N1 . 51144 1 47 . 1 . 1 51 51 U H3 H 1 12.49 . . 1 . . . . . 51 U H3 . 51144 1 48 . 1 . 1 51 51 U N3 N 15 159.1 . . 1 . . . . . 51 U N3 . 51144 1 49 . 1 . 1 53 53 G H1 H 1 12.33 . . 1 . . . . . 53 G H1 . 51144 1 50 . 1 . 1 53 53 G N1 N 15 146.5 . . 1 . . . . . 53 G N1 . 51144 1 51 . 1 . 1 54 54 G H1 H 1 12.92 . . 1 . . . . . 54 G H1 . 51144 1 52 . 1 . 1 54 54 G N1 N 15 147.8 . . 1 . . . . . 54 G N1 . 51144 1 53 . 1 . 1 55 55 5MU H3 H 1 13.66 . . 1 . . . . . 55 U H3 . 51144 1 54 . 1 . 1 55 55 5MU H7 H 1 1.02 . . 1 . . . . . 55 U H7 . 51144 1 55 . 1 . 1 55 55 5MU C7 C 13 13.4 . . 1 . . . . . 55 U C7 . 51144 1 56 . 1 . 1 55 55 5MU N3 N 15 159.3 . . 1 . . . . . 55 U N3 . 51144 1 57 . 1 . 1 56 56 PSU HN1 H 1 10.7 . . 1 . . . . . 56 U H1 . 51144 1 58 . 1 . 1 56 56 PSU HN3 H 1 13.66 . . 1 . . . . . 56 U H3 . 51144 1 59 . 1 . 1 56 56 PSU N1 N 15 134.5 . . 1 . . . . . 56 U N1 . 51144 1 60 . 1 . 1 56 56 PSU N3 N 15 159.3 . . 1 . . . . . 56 U N3 . 51144 1 61 . 1 . 1 64 64 G H1 H 1 12.21 . . 1 . . . . . 64 G H1 . 51144 1 62 . 1 . 1 64 64 G N1 N 15 146.9 . . 1 . . . . . 64 G N1 . 51144 1 63 . 1 . 1 65 65 G H1 H 1 11.6 . . 1 . . . . . 65 G H1 . 51144 1 64 . 1 . 1 65 65 G N1 N 15 145.7 . . 1 . . . . . 65 G N1 . 51144 1 65 . 1 . 1 71 71 G H1 H 1 12.26 . . 1 . . . . . 71 G H1 . 51144 1 66 . 1 . 1 71 71 G N1 N 15 146.6 . . 1 . . . . . 71 G N1 . 51144 1 stop_ save_