################################### # 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 52481 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Unmodified E. coli tRNAVal' _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' . . . 52481 1 2 '2D 1H-15N TROSY' . . . 52481 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 . . 52481 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 11.929 0.020 . 1 . . . . . 1 G H1 . 52481 1 2 . 1 . 1 1 1 G N1 N 15 147.143 0.200 . 1 . . . . . 1 G N1 . 52481 1 3 . 1 . 1 2 2 G H1 H 1 12.600 0.020 . 1 . . . . . 2 G H1 . 52481 1 4 . 1 . 1 2 2 G N1 N 15 148.216 0.200 . 1 . . . . . 2 G N1 . 52481 1 5 . 1 . 1 3 3 G H1 H 1 13.001 0.020 . 1 . . . . . 3 G H1 . 52481 1 6 . 1 . 1 3 3 G N1 N 15 148.108 0.200 . 1 . . . . . 3 G N1 . 52481 1 7 . 1 . 1 4 4 U H3 H 1 13.489 0.020 . 1 . . . . . 4 U H3 . 52481 1 8 . 1 . 1 4 4 U N3 N 15 161.680 0.200 . 1 . . . . . 4 U N3 . 52481 1 9 . 1 . 1 5 5 G H1 H 1 11.727 0.020 . 1 . . . . . 5 G H1 . 52481 1 10 . 1 . 1 5 5 G N1 N 15 146.052 0.200 . 1 . . . . . 5 G N1 . 52481 1 11 . 1 . 1 7 7 U H3 H 1 12.520 0.020 . 1 . . . . . 7 U H3 . 52481 1 12 . 1 . 1 7 7 U N3 N 15 159.847 0.200 . 1 . . . . . 7 U N3 . 52481 1 13 . 1 . 1 8 8 U H3 H 1 14.205 0.020 . 1 . . . . . 8 U H3 . 52481 1 14 . 1 . 1 8 8 U N3 N 15 163.787 0.200 . 1 . . . . . 8 U N3 . 52481 1 15 . 1 . 1 10 10 G H1 H 1 12.390 0.020 . 1 . . . . . 10 G H1 . 52481 1 16 . 1 . 1 10 10 G N1 N 15 148.494 0.200 . 1 . . . . . 10 G N1 . 52481 1 17 . 1 . 1 12 12 U H3 H 1 13.764 0.020 . 1 . . . . . 12 U H3 . 52481 1 18 . 1 . 1 12 12 U N3 N 15 160.213 0.200 . 1 . . . . . 12 U N3 . 52481 1 19 . 1 . 1 15 15 G H1 H 1 12.107 0.020 . 1 . . . . . 15 G H1 . 52481 1 20 . 1 . 1 15 15 G N1 N 15 147.231 0.200 . 1 . . . . . 15 G N1 . 52481 1 21 . 1 . 1 18 18 G H1 H 1 9.382 0.020 . 1 . . . . . 18 G H1 . 52481 1 22 . 1 . 1 18 18 G N1 N 15 146.626 0.200 . 1 . . . . . 18 G N1 . 52481 1 23 . 1 . 1 22 22 G H1 H 1 12.789 0.020 . 1 . . . . . 22 G H1 . 52481 1 24 . 1 . 1 22 22 G N1 N 15 147.541 0.200 . 1 . . . . . 22 G N1 . 52481 1 25 . 1 . 1 24 24 G H1 H 1 13.607 0.020 . 1 . . . . . 24 G H1 . 52481 1 26 . 1 . 1 24 24 G N1 N 15 148.060 0.200 . 1 . . . . . 24 G N1 . 52481 1 27 . 1 . 1 29 29 U H3 H 1 13.779 0.020 . 1 . . . . . 29 U H3 . 52481 1 28 . 1 . 1 29 29 U N3 N 15 162.392 0.200 . 1 . . . . . 29 U N3 . 52481 1 29 . 1 . 1 39 39 G H1 H 1 12.454 0.020 . 1 . . . . . 39 G H1 . 52481 1 30 . 1 . 1 39 39 G N1 N 15 147.786 0.200 . 1 . . . . . 39 G N1 . 52481 1 31 . 1 . 1 40 40 G H1 H 1 12.218 0.020 . 1 . . . . . 40 G H1 . 52481 1 32 . 1 . 1 40 40 G N1 N 15 146.973 0.200 . 1 . . . . . 40 G N1 . 52481 1 33 . 1 . 1 42 42 G H1 H 1 12.997 0.020 . 1 . . . . . 42 G H1 . 52481 1 34 . 1 . 1 42 42 G N1 N 15 147.184 0.200 . 1 . . . . . 42 G N1 . 52481 1 35 . 1 . 1 43 43 G H1 H 1 12.832 0.020 . 1 . . . . . 43 G H1 . 52481 1 36 . 1 . 1 43 43 G N1 N 15 147.624 0.200 . 1 . . . . . 43 G N1 . 52481 1 37 . 1 . 1 45 45 G H1 H 1 10.355 0.020 . 1 . . . . . 45 G H1 . 52481 1 38 . 1 . 1 45 45 G N1 N 15 146.030 0.200 . 1 . . . . . 45 G N1 . 52481 1 39 . 1 . 1 46 46 G H1 H 1 12.542 0.020 . 1 . . . . . 46 G H1 . 52481 1 40 . 1 . 1 46 46 G N1 N 15 147.536 0.200 . 1 . . . . . 46 G N1 . 52481 1 41 . 1 . 1 49 49 G H1 H 1 11.983 0.020 . 1 . . . . . 49 G H1 . 52481 1 42 . 1 . 1 49 49 G N1 N 15 147.181 0.200 . 1 . . . . . 49 G N1 . 52481 1 43 . 1 . 1 50 50 G H1 H 1 11.243 0.020 . 1 . . . . . 50 G H1 . 52481 1 44 . 1 . 1 50 50 G N1 N 15 144.895 0.200 . 1 . . . . . 50 G N1 . 52481 1 45 . 1 . 1 52 52 G H1 H 1 12.280 0.020 . 1 . . . . . 52 G H1 . 52481 1 46 . 1 . 1 52 52 G N1 N 15 146.366 0.200 . 1 . . . . . 52 G N1 . 52481 1 47 . 1 . 1 53 53 G H1 H 1 12.971 0.020 . 1 . . . . . 53 G H1 . 52481 1 48 . 1 . 1 53 53 G N1 N 15 148.018 0.200 . 1 . . . . . 53 G N1 . 52481 1 49 . 1 . 1 54 54 U H3 H 1 13.742 0.020 . 1 . . . . . 54 U H3 . 52481 1 50 . 1 . 1 54 54 U N3 N 15 160.725 0.200 . 1 . . . . . 54 U N3 . 52481 1 51 . 1 . 1 55 55 U H3 H 1 11.660 0.020 . 1 . . . . . 55 U H3 . 52481 1 52 . 1 . 1 55 55 U N3 N 15 160.514 0.200 . 1 . . . . . 55 U N3 . 52481 1 53 . 1 . 1 63 63 G H1 H 1 12.722 0.020 . 1 . . . . . 63 G H1 . 52481 1 54 . 1 . 1 63 63 G N1 N 15 146.991 0.200 . 1 . . . . . 63 G N1 . 52481 1 55 . 1 . 1 64 64 U H3 H 1 11.817 0.020 . 1 . . . . . 64 U H3 . 52481 1 56 . 1 . 1 64 64 U N3 N 15 158.446 0.200 . 1 . . . . . 64 U N3 . 52481 1 57 . 1 . 1 67 67 U H3 H 1 14.273 0.020 . 1 . . . . . 67 U H3 . 52481 1 58 . 1 . 1 67 67 U N3 N 15 162.802 0.200 . 1 . . . . . 67 U N3 . 52481 1 stop_ save_