################################### # 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 52477 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Unmodified E. coli tRNAAsp' _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-1H NOESY' . . . 52477 1 2 '2D 1H-15N TROSY' . . . 52477 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 2 $software_2 . . 52477 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 12.356 0.020 . 1 . . . . . 2 G H1 . 52477 1 2 . 1 . 1 2 2 G N1 N 15 147.185 0.200 . 1 . . . . . 2 G N1 . 52477 1 3 . 1 . 1 4 4 G H1 H 1 11.531 0.020 . 1 . . . . . 4 G H1 . 52477 1 4 . 1 . 1 4 4 G N1 N 15 145.312 0.200 . 1 . . . . . 4 G N1 . 52477 1 5 . 1 . 1 7 7 G H1 H 1 12.678 0.020 . 1 . . . . . 7 G H1 . 52477 1 6 . 1 . 1 7 7 G N1 N 15 147.826 0.200 . 1 . . . . . 7 G N1 . 52477 1 7 . 1 . 1 8 8 U H3 H 1 14.192 0.020 . 1 . . . . . 8 U H3 . 52477 1 8 . 1 . 1 8 8 U N3 N 15 163.773 0.200 . 1 . . . . . 8 U N3 . 52477 1 9 . 1 . 1 10 10 G H1 H 1 11.371 0.020 . 1 . . . . . 10 G H1 . 52477 1 10 . 1 . 1 10 10 G N1 N 15 144.464 0.200 . 1 . . . . . 10 G N1 . 52477 1 11 . 1 . 1 11 11 U H3 H 1 14.457 0.020 . 1 . . . . . 11 U H3 . 52477 1 12 . 1 . 1 11 11 U N3 N 15 162.804 0.200 . 1 . . . . . 11 U N3 . 52477 1 13 . 1 . 1 12 12 U H3 H 1 13.466 0.020 . 1 . . . . . 12 U H3 . 52477 1 14 . 1 . 1 12 12 U N3 N 15 161.455 0.200 . 1 . . . . . 12 U N3 . 52477 1 15 . 1 . 1 15 15 G H1 H 1 12.223 0.020 . 1 . . . . . 15 G H1 . 52477 1 16 . 1 . 1 15 15 G N1 N 15 146.954 0.300 . 1 . . . . . 15 G N1 . 52477 1 17 . 1 . 1 18 18 G H1 H 1 9.403 0.020 . 1 . . . . . 18 G H1 . 52477 1 18 . 1 . 1 18 18 G N1 N 15 146.040 0.200 . 1 . . . . . 18 G N1 . 52477 1 19 . 1 . 1 23 23 G H1 H 1 12.515 0.020 . 1 . . . . . 22 G H1 . 52477 1 20 . 1 . 1 23 23 G N1 N 15 146.956 0.200 . 1 . . . . . 22 G N1 . 52477 1 21 . 1 . 1 26 26 U H3 H 1 11.013 0.020 . 1 . . . . . 25 U H3 . 52477 1 22 . 1 . 1 26 26 U N3 N 15 157.178 0.200 . 1 . . . . . 25 U N3 . 52477 1 23 . 1 . 1 30 30 U H3 H 1 13.337 0.020 . 1 . . . . . 29 U H3 . 52477 1 24 . 1 . 1 30 30 U N3 N 15 161.672 0.200 . 1 . . . . . 29 U N3 . 52477 1 25 . 1 . 1 31 31 G H1 H 1 12.587 0.020 . 1 . . . . . 30 G H1 . 52477 1 26 . 1 . 1 31 31 G N1 N 15 147.522 0.200 . 1 . . . . . 30 G N1 . 52477 1 27 . 1 . 1 40 40 G H1 H 1 13.108 0.020 . 1 . . . . . 39 G H1 . 52477 1 28 . 1 . 1 40 40 G N1 N 15 148.604 0.200 . 1 . . . . . 39 G N1 . 52477 1 29 . 1 . 1 43 43 G H1 H 1 13.068 0.020 . 1 . . . . . 42 G H1 . 52477 1 30 . 1 . 1 43 43 G N1 N 15 147.274 0.200 . 1 . . . . . 42 G N1 . 52477 1 31 . 1 . 1 44 44 G H1 H 1 12.798 0.020 . 1 . . . . . 43 G H1 . 52477 1 32 . 1 . 1 44 44 G N1 N 15 147.536 0.200 . 1 . . . . . 43 G N1 . 52477 1 33 . 1 . 1 46 46 G H1 H 1 10.254 0.020 . 1 . . . . . 45 G H1 . 52477 1 34 . 1 . 1 46 46 G N1 N 15 145.543 0.200 . 1 . . . . . 45 G N1 . 52477 1 35 . 1 . 1 47 47 G H1 H 1 12.842 0.020 . 1 . . . . . 46 G H1 . 52477 1 36 . 1 . 1 47 47 G N1 N 15 148.683 0.200 . 1 . . . . . 46 G N1 . 52477 1 37 . 1 . 1 50 50 G H1 H 1 11.248 0.020 . 1 . . . . . 49 G H1 . 52477 1 38 . 1 . 1 50 50 G N1 N 15 145.176 0.200 . 1 . . . . . 49 G N1 . 52477 1 39 . 1 . 1 52 52 G H1 H 1 12.299 0.020 . 1 . . . . . 51 G H1 . 52477 1 40 . 1 . 1 52 52 G N1 N 15 146.401 0.200 . 1 . . . . . 51 G N1 . 52477 1 41 . 1 . 1 53 53 G H1 H 1 12.802 0.020 . 1 . . . . . 52 G H1 . 52477 1 42 . 1 . 1 53 53 G N1 N 15 147.526 0.200 . 1 . . . . . 52 G N1 . 52477 1 43 . 1 . 1 54 54 G H1 H 1 13.028 0.020 . 1 . . . . . 53 G H1 . 52477 1 44 . 1 . 1 54 54 G N1 N 15 148.248 0.200 . 1 . . . . . 53 G N1 . 52477 1 45 . 1 . 1 55 55 U H3 H 1 13.824 0.020 . 1 . . . . . 54 U H3 . 52477 1 46 . 1 . 1 55 55 U N3 N 15 160.934 0.200 . 1 . . . . . 54 U N3 . 52477 1 47 . 1 . 1 56 56 U H3 H 1 11.818 0.020 . 1 . . . . . 55 U H3 . 52477 1 48 . 1 . 1 56 56 U N3 N 15 160.475 0.200 . 1 . . . . . 55 U N3 . 52477 1 49 . 1 . 1 65 65 G H1 H 1 13.106 0.020 . 1 . . . . . 64 G H1 . 52477 1 50 . 1 . 1 65 65 G N1 N 15 147.793 0.200 . 1 . . . . . 64 G N1 . 52477 1 51 . 1 . 1 66 66 U H3 H 1 12.086 0.020 . 1 . . . . . 65 U H3 . 52477 1 52 . 1 . 1 66 66 U N3 N 15 159.292 0.200 . 1 . . . . . 65 U N3 . 52477 1 53 . 1 . 1 69 69 G H1 H 1 12.971 0.020 . 1 . . . . . 68 G H1 . 52477 1 54 . 1 . 1 69 69 G N1 N 15 147.801 0.200 . 1 . . . . . 68 G N1 . 52477 1 55 . 1 . 1 70 70 U H3 H 1 11.938 0.020 . 1 . . . . . 69 U H3 . 52477 1 56 . 1 . 1 70 70 U N3 N 15 158.856 0.200 . 1 . . . . . 69 U N3 . 52477 1 57 . 1 . 1 71 71 U H3 H 1 14.334 0.030 . 1 . . . . . 70 U H3 . 52477 1 58 . 1 . 1 71 71 U N3 N 15 163.011 0.300 . 1 . . . . . 70 U N3 . 52477 1 stop_ save_