################################### # 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 51164 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tRNAIle_STAR _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 HNN-COSY' . . . 51164 1 2 '2D 1H,15N BEST-TROSY' . . . 51164 1 3 '2D 1H,1H NOESY' . . . 51164 1 4 '2D 1H,1H NOESY' . . . 51164 1 5 '2D 1H,15N CPMG NOESY' . . . 51164 1 6 '2D 1H,15N 2J SOFAST HMQC' . . . 51164 1 7 '13C-detected 2D (H)CN-HSQC' . . . 51164 1 8 '2D 1H-15N HSQC NH2 only' . . . 51164 1 9 '2D 1H,1H NOESY' . . . 51164 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 1 $software_1 . . 51164 1 2 $software_2 . . 51164 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 12.65 . . 1 . . . . . 2 G H1 . 51164 1 2 . 1 . 1 2 2 G N1 N 15 148.00 . . 1 . . . . . 2 G N1 . 51164 1 3 . 1 . 1 3 3 G H1 H 1 13.21 . . 1 . . . . . 3 G H1 . 51164 1 4 . 1 . 1 3 3 G N1 N 15 149.22 . . 1 . . . . . 3 G N1 . 51164 1 5 . 1 . 1 4 4 C H41 H 1 8.463 . . 2 . . . . . 4 C H41 . 51164 1 6 . 1 . 1 4 4 C H42 H 1 6.788 . . 2 . . . . . 4 C H42 . 51164 1 7 . 1 . 1 5 5 U H3 H 1 11.80 . . 1 . . . . . 5 U H3 . 51164 1 8 . 1 . 1 5 5 U N3 N 15 158.96 . . 1 . . . . . 5 U N3 . 51164 1 9 . 1 . 1 6 6 U H3 H 1 14.02 . . 1 . . . . . 6 U H3 . 51164 1 10 . 1 . 1 6 6 U N3 N 15 163.28 . . 1 . . . . . 6 U N3 . 51164 1 11 . 1 . 1 7 7 G H1 H 1 11.76 . . 1 . . . . . 7 G H1 . 51164 1 12 . 1 . 1 7 7 G C2 C 13 151.722 . . 1 . . . . . 7 G C2 . 51164 1 13 . 1 . 1 7 7 G N1 N 15 147.82 . . 1 . . . . . 7 G N1 . 51164 1 14 . 1 . 1 7 7 G N2 N 15 73.31 . . 1 . . . . . 7 G N2 . 51164 1 15 . 1 . 1 8 8 U H3 H 1 14.27 . . 1 . . . . . 8 U H3 . 51164 1 16 . 1 . 1 8 8 U N3 N 15 164.24 . . 1 . . . . . 8 U N3 . 51164 1 17 . 1 . 1 10 10 G H1 H 1 12.73 . . 1 . . . . . 10 G H1 . 51164 1 18 . 1 . 1 10 10 G C2 C 13 153.582 . . 1 . . . . . 10 G C2 . 51164 1 19 . 1 . 1 10 10 G N1 N 15 149.62 . . 1 . . . . . 10 G N1 . 51164 1 20 . 1 . 1 10 10 G N2 N 15 75.50 . . 1 . . . . . 10 G N2 . 51164 1 21 . 1 . 1 11 11 C H41 H 1 8.797 . . 2 . . . . . 11 C H41 . 51164 1 22 . 1 . 1 11 11 C H42 H 1 6.626 . . 2 . . . . . 11 C H42 . 51164 1 23 . 1 . 1 11 11 C N3 N 15 197.35 . . 1 . . . . . 11 C N3 . 51164 1 24 . 1 . 1 11 11 C N4 N 15 98.68 . . 1 . . . . . 11 C N4 . 51164 1 25 . 1 . 1 12 12 U H3 H 1 13.80 . . 1 . . . . . 12 U H3 . 51164 1 26 . 1 . 1 12 12 U N3 N 15 160.98 . . 1 . . . . . 12 U N3 . 51164 1 27 . 1 . 1 13 13 C H41 H 1 8.883 . . 2 . . . . . 13 C H41 . 51164 1 28 . 1 . 1 13 13 C H42 H 1 6.199 . . 2 . . . . . 13 C H42 . 51164 1 29 . 1 . 1 13 13 C N3 N 15 200.03 . . 1 . . . . . 13 C N3 . 51164 1 30 . 1 . 1 13 13 C N4 N 15 92.38 . . 1 . . . . . 13 C N4 . 51164 1 31 . 1 . 1 14 14 A N7 N 15 227.50 . . 1 . . . . . 14 A N7 . 51164 1 32 . 1 . 1 15 15 G H1 H 1 12.25 . . 1 . . . . . 15 G H1 . 51164 1 33 . 1 . 1 15 15 G N1 N 15 147.69 . . 1 . . . . . 15 G N1 . 51164 1 34 . 1 . 1 23 23 G H1 H 1 12.85 . . 1 . . . . . 23 G H1 . 51164 1 35 . 1 . 1 23 23 G N1 N 15 148.33 . . 1 . . . . . 23 G N1 . 51164 1 36 . 1 . 1 24 24 A H2 H 1 7.453 . . 1 . . . . . 24 A H2 . 51164 1 37 . 1 . 1 24 24 A H61 H 1 9.167 . . 2 . . . . . 24 A H61 . 51164 1 38 . 1 . 1 24 24 A H62 H 1 8.712 . . 2 . . . . . 24 A H62 . 51164 1 39 . 1 . 1 24 24 A C2 C 13 150.969 . . 1 . . . . . 24 A C2 . 51164 1 40 . 1 . 1 24 24 A N1 N 15 220.13 . . 1 . . . . . 24 A N1 . 51164 1 41 . 1 . 1 24 24 A N3 N 15 212.546 . . 1 . . . . . 24 A N3 . 51164 1 42 . 1 . 1 24 24 A N6 N 15 89.77 . . 1 . . . . . 24 A N6 . 51164 1 43 . 1 . 1 25 25 G H1 H 1 13.70 . . 1 . . . . . 25 G H1 . 51164 1 44 . 1 . 1 25 25 G N1 N 15 148.73 . . 1 . . . . . 25 G N1 . 51164 1 45 . 1 . 1 26 26 C H41 H 1 7.881 . . 2 . . . . . 26 C H41 . 51164 1 46 . 1 . 1 26 26 C H42 H 1 6.059 . . 2 . . . . . 26 C H42 . 51164 1 47 . 1 . 1 26 26 C N3 N 15 195.23 . . 1 . . . . . 26 C N3 . 51164 1 48 . 1 . 1 26 26 C N4 N 15 101.35 . . 1 . . . . . 26 C N4 . 51164 1 49 . 1 . 1 27 27 G H1 H 1 12.72 . . 1 . . . . . 27 G H1 . 51164 1 50 . 1 . 1 27 27 G N1 N 15 150.43 . . 1 . . . . . 27 G N1 . 51164 1 51 . 1 . 1 28 28 C H41 H 1 7.943 . . 2 . . . . . 28 C H41 . 51164 1 52 . 1 . 1 28 28 C H42 H 1 6.574 . . 2 . . . . . 28 C H42 . 51164 1 53 . 1 . 1 28 28 C N3 N 15 197.78 . . 1 . . . . . 28 C N3 . 51164 1 54 . 1 . 1 28 28 C N4 N 15 98.84 . . 1 . . . . . 28 C N4 . 51164 1 55 . 1 . 1 29 29 A C2 C 13 150.804 . . 1 . . . . . 29 A C2 . 51164 1 56 . 1 . 1 29 29 A N1 N 15 220.34 . . 1 . . . . . 29 A N1 . 51164 1 57 . 1 . 1 29 29 A N3 N 15 212.734 . . 1 . . . . . 29 A N3 . 51164 1 58 . 1 . 1 29 29 A N6 N 15 83.96 . . 1 . . . . . 29 A N6 . 51164 1 59 . 1 . 1 30 30 C H41 H 1 8.208 . . 2 . . . . . 30 C H41 . 51164 1 60 . 1 . 1 30 30 C H42 H 1 6.693 . . 2 . . . . . 30 C H42 . 51164 1 61 . 1 . 1 30 30 C N3 N 15 197.66 . . 1 . . . . . 30 C N3 . 51164 1 62 . 1 . 1 30 30 C N4 N 15 99.44 . . 1 . . . . . 30 C N4 . 51164 1 63 . 1 . 1 31 31 C H41 H 1 8.326 . . 2 . . . . . 31 C H41 . 51164 1 64 . 1 . 1 31 31 C H42 H 1 6.689 . . 2 . . . . . 31 C H42 . 51164 1 65 . 1 . 1 31 31 C N3 N 15 197.03 . . 1 . . . . . 31 C N3 . 51164 1 66 . 1 . 1 31 31 C N4 N 15 98.76 . . 1 . . . . . 31 C N4 . 51164 1 67 . 1 . 1 32 32 C H41 H 1 8.1 . . 2 . . . . . 32 C H41 . 51164 1 68 . 1 . 1 32 32 C H42 H 1 6.911 . . 2 . . . . . 32 C H42 . 51164 1 69 . 1 . 1 32 32 C N3 N 15 196.55 . . 1 . . . . . 32 C N3 . 51164 1 70 . 1 . 1 32 32 C N4 N 15 98.35 . . 1 . . . . . 32 C N4 . 51164 1 71 . 1 . 1 40 40 G H1 H 1 12.45 . . 1 . . . . . 40 G H1 . 51164 1 72 . 1 . 1 40 40 G N1 N 15 148.53 . . 1 . . . . . 40 G N1 . 51164 1 73 . 1 . 1 41 41 G H1 H 1 12.61 . . 1 . . . . . 41 G H1 . 51164 1 74 . 1 . 1 41 41 G C2 C 13 154.165 . . 1 . . . . . 41 G C2 . 51164 1 75 . 1 . 1 41 41 G N1 N 15 148.29 . . 1 . . . . . 41 G N1 . 51164 1 76 . 1 . 1 41 41 G N2 N 15 75.46 . . 1 . . . . . 41 G N2 . 51164 1 77 . 1 . 1 42 42 G H1 H 1 12.98 . . 1 . . . . . 42 G H1 . 51164 1 78 . 1 . 1 43 43 U H3 H 1 13.73 . . 1 . . . . . 43 U H3 . 51164 1 79 . 1 . 1 43 43 U N3 N 15 163.09 . . 1 . . . . . 43 U N3 . 51164 1 80 . 1 . 1 44 44 G H1 H 1 11.91 . . 1 . . . . . 44 G H1 . 51164 1 81 . 1 . 1 44 44 G N1 N 15 147.54 . . 1 . . . . . 44 G N1 . 51164 1 82 . 1 . 1 44 44 G N2 N 15 74.22 . . 1 . . . . . 44 G N2 . 51164 1 83 . 1 . 1 46 46 G H1 H 1 10.21 . . 1 . . . . . 46 G H1 . 51164 1 84 . 1 . 1 46 46 G N1 N 15 146.50 . . 1 . . . . . 46 G N1 . 51164 1 85 . 1 . 1 50 50 G H1 H 1 10.83 . . 1 . . . . . 50 G H1 . 51164 1 86 . 1 . 1 50 50 G C2 C 13 153.333 . . 1 . . . . . 50 G C2 . 51164 1 87 . 1 . 1 50 50 G N1 N 15 143.96 . . 1 . . . . . 50 G N1 . 51164 1 88 . 1 . 1 50 50 G N2 N 15 73.29 . . 1 . . . . . 50 G N2 . 51164 1 89 . 1 . 1 51 51 G H1 H 1 13.18 . . 1 . . . . . 51 G H1 . 51164 1 90 . 1 . 1 51 51 G C2 C 13 154.406 . . 1 . . . . . 51 G C2 . 51164 1 91 . 1 . 1 51 51 G N1 N 15 149.01 . . 1 . . . . . 51 G N1 . 51164 1 92 . 1 . 1 51 51 G N2 N 15 77.02 . . 1 . . . . . 51 G N2 . 51164 1 93 . 1 . 1 52 52 U H3 H 1 13.37 . . 1 . . . . . 52 U H3 . 51164 1 94 . 1 . 1 52 52 U N3 N 15 162.22 . . 1 . . . . . 52 U N3 . 51164 1 95 . 1 . 1 53 53 G H1 H 1 12.10 . . 1 . . . . . 53 G H1 . 51164 1 96 . 1 . 1 53 53 G C2 C 13 153.825 . . 1 . . . . . 53 G C2 . 51164 1 97 . 1 . 1 53 53 G N1 N 15 147.51 . . 1 . . . . . 53 G N1 . 51164 1 98 . 1 . 1 53 53 G N2 N 15 75.94 . . 1 . . . . . 53 G N2 . 51164 1 99 . 1 . 1 54 54 G H1 H 1 12.90 . . 1 . . . . . 54 G H1 . 51164 1 100 . 1 . 1 54 54 G N1 N 15 148.51 . . 1 . . . . . 54 G N1 . 51164 1 101 . 1 . 1 55 55 U H3 H 1 13.57 . . 1 . . . . . 55 U H3 . 51164 1 102 . 1 . 1 55 55 U N3 N 15 161.49 . . 1 . . . . . 55 U N3 . 51164 1 103 . 1 . 1 56 56 U H3 H 1 11.62 . . 1 . . . . . 56 U H3 . 51164 1 104 . 1 . 1 56 56 U N3 N 15 160.83 . . 1 . . . . . 56 U N3 . 51164 1 105 . 1 . 1 59 59 A N7 N 15 229.40 . . 1 . . . . . 59 A N7 . 51164 1 106 . 1 . 1 62 62 C H41 H 1 7.841 . . 2 . . . . . 62 C H41 . 51164 1 107 . 1 . 1 62 62 C H42 H 1 5.985 . . 2 . . . . . 62 C H42 . 51164 1 108 . 1 . 1 62 62 C N3 N 15 197.50 . . 1 . . . . . 62 C N3 . 51164 1 109 . 1 . 1 62 62 C N4 N 15 95.08 . . 1 . . . . . 62 C N4 . 51164 1 110 . 1 . 1 63 63 C H41 H 1 8.211 . . 2 . . . . . 63 C H41 . 51164 1 111 . 1 . 1 63 63 C H42 H 1 7.029 . . 2 . . . . . 63 C H42 . 51164 1 112 . 1 . 1 63 63 C N3 N 15 195.33 . . 1 . . . . . 63 C N3 . 51164 1 113 . 1 . 1 63 63 C N4 N 15 97.89 . . 1 . . . . . 63 C N4 . 51164 1 114 . 1 . 1 64 64 A H2 H 1 7.456 . . 1 . . . . . 64 A H2 . 51164 1 115 . 1 . 1 64 64 A C2 C 13 150.904 . . 1 . . . . . 64 A C2 . 51164 1 116 . 1 . 1 64 64 A N1 N 15 220.71 . . 1 . . . . . 64 A N1 . 51164 1 117 . 1 . 1 64 64 A N3 N 15 208.623 . . 1 . . . . . 64 A N3 . 51164 1 118 . 1 . 1 64 64 A N6 N 15 84.76 . . 1 . . . . . 64 A N6 . 51164 1 119 . 1 . 1 65 65 C H41 H 1 6.55 . . 2 . . . . . 65 C H41 . 51164 1 120 . 1 . 1 65 65 C H42 H 1 8.205 . . 2 . . . . . 65 C H42 . 51164 1 121 . 1 . 1 65 65 C N3 N 15 196.21 . . 1 . . . . . 65 C N3 . 51164 1 122 . 1 . 1 65 65 C N4 N 15 99.25 . . 1 . . . . . 65 C N4 . 51164 1 123 . 1 . 1 66 66 U H3 H 1 11.83 . . 1 . . . . . 66 U H3 . 51164 1 124 . 1 . 1 66 66 U N3 N 15 158.82 . . 1 . . . . . 66 U N3 . 51164 1 125 . 1 . 1 67 67 C H41 H 1 8.542 . . 2 . . . . . 67 C H41 . 51164 1 126 . 1 . 1 67 67 C H42 H 1 6.784 . . 2 . . . . . 67 C H42 . 51164 1 127 . 1 . 1 67 67 C N3 N 15 196.49 . . 1 . . . . . 67 C N3 . 51164 1 128 . 1 . 1 67 67 C N4 N 15 99.25 . . 1 . . . . . 67 C N4 . 51164 1 129 . 1 . 1 68 68 A H2 H 1 6.923 . . 1 . . . . . 68 A H2 . 51164 1 130 . 1 . 1 68 68 A C2 C 13 149.637 . . 1 . . . . . 68 A C2 . 51164 1 131 . 1 . 1 68 68 A N1 N 15 220.839 . . 1 . . . . . 68 A N1 . 51164 1 132 . 1 . 1 68 68 A N3 N 15 213.42 . . 1 . . . . . 68 A N3 . 51164 1 133 . 1 . 1 69 69 G H1 H 1 10.55 . . 1 . . . . . 69 G H1 . 51164 1 134 . 1 . 1 69 69 G C2 C 13 152.122 . . 1 . . . . . 69 G C2 . 51164 1 135 . 1 . 1 69 69 G N1 N 15 143.87 . . 1 . . . . . 69 G N1 . 51164 1 136 . 1 . 1 69 69 G N2 N 15 73.65 . . 1 . . . . . 69 G N2 . 51164 1 137 . 1 . 1 70 70 G H1 H 1 13.31 . . 1 . . . . . 70 G H1 . 51164 1 138 . 1 . 1 70 70 G N1 N 15 149.31 . . 1 . . . . . 70 G N1 . 51164 1 139 . 1 . 1 71 71 C H41 H 1 8.603 . . 2 . . . . . 71 C H41 . 51164 1 140 . 1 . 1 71 71 C H42 H 1 6.869 . . 2 . . . . . 71 C H42 . 51164 1 141 . 1 . 1 71 71 C N3 N 15 197.85 . . 1 . . . . . 71 C N3 . 51164 1 142 . 1 . 1 71 71 C N4 N 15 100.10 . . 1 . . . . . 71 C N4 . 51164 1 143 . 1 . 1 72 72 C H41 H 1 8.473 . . 2 . . . . . 72 C H41 . 51164 1 144 . 1 . 1 72 72 C H42 H 1 6.805 . . 2 . . . . . 72 C H42 . 51164 1 145 . 1 . 1 72 72 C N3 N 15 196.63 . . 1 . . . . . 72 C N3 . 51164 1 146 . 1 . 1 72 72 C N4 N 15 99.09 . . 1 . . . . . 72 C N4 . 51164 1 stop_ save_