################################### # 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 52476 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Modified 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' . . . 52476 1 2 '2D 1H-15N TROSY' . . . 52476 1 3 '2D 1H-15N HNN COSY' . . . 52476 1 4 '2D 1H-15N HSQC-NOESY' . . . 52476 1 5 '2D 1H-15N HSQC' . . . 52476 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 . . 52476 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 12.462 0.020 . 1 . . . . . 1 G H1 . 52476 1 2 . 1 . 1 1 1 G N1 N 15 147.290 0.200 . 1 . . . . . 1 G N1 . 52476 1 3 . 1 . 1 2 2 G H1 H 1 12.358 0.020 . 1 . . . . . 2 G H1 . 52476 1 4 . 1 . 1 2 2 G N1 N 15 147.197 0.200 . 1 . . . . . 2 G N1 . 52476 1 5 . 1 . 1 3 3 A N1 N 15 220.724 0.300 . 1 . . . . . 3 A N1 . 52476 1 6 . 1 . 1 3 3 A N6 N 15 81.692 0.200 . 1 . . . . . 3 A N6 . 52476 1 7 . 1 . 1 4 4 G H1 H 1 11.530 0.020 . 1 . . . . . 4 G H1 . 52476 1 8 . 1 . 1 4 4 G H21 H 1 6.297 0.020 . 2 . . . . . 4 G H21 . 52476 1 9 . 1 . 1 4 4 G H22 H 1 6.297 0.020 . 2 . . . . . 4 G H22 . 52476 1 10 . 1 . 1 4 4 G N1 N 15 145.301 0.200 . 1 . . . . . 4 G N1 . 52476 1 11 . 1 . 1 4 4 G N2 N 15 72.961 0.200 . 1 . . . . . 4 G N2 . 52476 1 12 . 1 . 1 5 5 C N3 N 15 196.423 0.200 . 1 . . . . . 5 C N3 . 52476 1 13 . 1 . 1 5 5 C N4 N 15 99.216 0.200 . 1 . . . . . 5 C N4 . 52476 1 14 . 1 . 1 6 6 G H1 H 1 12.798 0.020 . 1 . . . . . 6 G H1 . 52476 1 15 . 1 . 1 6 6 G N1 N 15 147.265 0.200 . 1 . . . . . 6 G N1 . 52476 1 16 . 1 . 1 7 7 G H1 H 1 12.686 0.020 . 1 . . . . . 7 G H1 . 52476 1 17 . 1 . 1 7 7 G N1 N 15 147.814 0.200 . 1 . . . . . 7 G N1 . 52476 1 18 . 1 . 1 8 8 S4U H3 H 1 14.753 0.020 . 1 . . . . . 8 S4U H3 . 52476 1 19 . 1 . 1 8 8 S4U N3 N 15 182.092 0.200 . 1 . . . . . 8 S4U N3 . 52476 1 20 . 1 . 1 10 10 G H1 H 1 11.416 0.020 . 1 . . . . . 10 G H1 . 52476 1 21 . 1 . 1 10 10 G H21 H 1 6.430 0.020 . 2 . . . . . 10 G H21 . 52476 1 22 . 1 . 1 10 10 G H22 H 1 6.430 0.020 . 2 . . . . . 10 G H22 . 52476 1 23 . 1 . 1 10 10 G N1 N 15 144.519 0.200 . 1 . . . . . 10 G N1 . 52476 1 24 . 1 . 1 10 10 G N2 N 15 72.676 0.200 . 1 . . . . . 10 G N2 . 52476 1 25 . 1 . 1 11 11 U H3 H 1 14.467 0.020 . 1 . . . . . 11 U H3 . 52476 1 26 . 1 . 1 11 11 U N3 N 15 162.815 0.200 . 1 . . . . . 11 U N3 . 52476 1 27 . 1 . 1 12 12 U H3 H 1 13.502 0.020 . 1 . . . . . 12 U H3 . 52476 1 28 . 1 . 1 12 12 U N3 N 15 161.654 0.200 . 1 . . . . . 12 U N3 . 52476 1 29 . 1 . 1 13 13 C H41 H 1 8.533 0.020 . 2 . . . . . 13 C H41 . 52476 1 30 . 1 . 1 13 13 C H42 H 1 6.589 0.020 . 2 . . . . . 13 C H42 . 52476 1 31 . 1 . 1 13 13 C N3 N 15 199.888 0.200 . 1 . . . . . 13 C N3 . 52476 1 32 . 1 . 1 13 13 C N4 N 15 93.255 0.200 . 1 . . . . . 13 C N4 . 52476 1 33 . 1 . 1 14 14 A H61 H 1 7.537 0.020 . 2 . . . . . 14 A H61 . 52476 1 34 . 1 . 1 14 14 A H62 H 1 6.410 0.020 . 2 . . . . . 14 A H62 . 52476 1 35 . 1 . 1 14 14 A N6 N 15 81.450 0.200 . 1 . . . . . 14 A N6 . 52476 1 36 . 1 . 1 14 14 A N7 N 15 226.399 0.200 . 1 . . . . . 14 A N7 . 52476 1 37 . 1 . 1 15 15 G H1 H 1 12.233 0.020 . 1 . . . . . 15 G H1 . 52476 1 38 . 1 . 1 15 15 G N1 N 15 146.870 0.400 . 1 . . . . . 15 G N1 . 52476 1 39 . 1 . 1 18 18 G H1 H 1 9.519 0.020 . 1 . . . . . 18 G H1 . 52476 1 40 . 1 . 1 18 18 G N1 N 15 145.909 0.200 . 1 . . . . . 18 G N1 . 52476 1 41 . 1 . 1 18 18 G N2 N 15 69.632 0.200 . 1 . . . . . 18 G N2 . 52476 1 42 . 1 . 1 23 23 G H1 H 1 12.663 0.020 . 1 . . . . . 22 G H1 . 52476 1 43 . 1 . 1 23 23 G N1 N 15 147.140 0.200 . 1 . . . . . 22 G N1 . 52476 1 44 . 1 . 1 24 24 A H61 H 1 9.187 0.020 . 2 . . . . . 23 A H61 . 52476 1 45 . 1 . 1 24 24 A H62 H 1 8.647 0.020 . 2 . . . . . 23 A H62 . 52476 1 46 . 1 . 1 24 24 A N1 N 15 219.471 0.200 . 1 . . . . . 23 A N1 . 52476 1 47 . 1 . 1 24 24 A N6 N 15 90.222 0.200 . 1 . . . . . 23 A N6 . 52476 1 48 . 1 . 1 25 25 A N1 N 15 221.214 0.200 . 1 . . . . . 24 A N1 . 52476 1 49 . 1 . 1 25 25 A N6 N 15 86.052 0.200 . 1 . . . . . 24 A N6 . 52476 1 50 . 1 . 1 26 26 U H3 H 1 10.965 0.020 . 1 . . . . . 25 U H3 . 52476 1 51 . 1 . 1 26 26 U N3 N 15 157.131 0.200 . 1 . . . . . 25 U N3 . 52476 1 52 . 1 . 1 28 28 C N3 N 15 197.518 0.200 . 1 . . . . . 27 C N3 . 52476 1 53 . 1 . 1 29 29 C N3 N 15 194.932 0.200 . 1 . . . . . 28 C N3 . 52476 1 54 . 1 . 1 30 30 U H3 H 1 13.329 0.020 . 1 . . . . . 29 U H3 . 52476 1 55 . 1 . 1 30 30 U N3 N 15 161.659 0.200 . 1 . . . . . 29 U N3 . 52476 1 56 . 1 . 1 31 31 G H1 H 1 12.592 0.020 . 1 . . . . . 30 G H1 . 52476 1 57 . 1 . 1 31 31 G N1 N 15 147.534 0.200 . 1 . . . . . 30 G N1 . 52476 1 58 . 1 . 1 32 32 C N3 N 15 196.400 0.300 . 1 . . . . . 31 C N3 . 52476 1 59 . 1 . 1 40 40 G H1 H 1 13.113 0.020 . 1 . . . . . 39 G H1 . 52476 1 60 . 1 . 1 40 40 G N1 N 15 148.596 0.200 . 1 . . . . . 39 G N1 . 52476 1 61 . 1 . 1 41 41 C N3 N 15 196.721 0.200 . 1 . . . . . 40 C N3 . 52476 1 62 . 1 . 1 41 41 C N4 N 15 97.486 0.200 . 1 . . . . . 40 C N4 . 52476 1 63 . 1 . 1 42 42 A N1 N 15 219.627 0.200 . 1 . . . . . 41 A N1 . 52476 1 64 . 1 . 1 43 43 G H1 H 1 13.085 0.020 . 1 . . . . . 42 G H1 . 52476 1 65 . 1 . 1 43 43 G N1 N 15 147.283 0.200 . 1 . . . . . 42 G N1 . 52476 1 66 . 1 . 1 44 44 G H1 H 1 12.828 0.020 . 1 . . . . . 43 G H1 . 52476 1 67 . 1 . 1 44 44 G N1 N 15 147.597 0.200 . 1 . . . . . 43 G N1 . 52476 1 68 . 1 . 1 46 46 G H1 H 1 10.382 0.020 . 1 . . . . . 45 G H1 . 52476 1 69 . 1 . 1 46 46 G N1 N 15 145.742 0.200 . 1 . . . . . 45 G N1 . 52476 1 70 . 1 . 1 47 47 M7G H1 H 1 13.429 0.020 . 1 . . . . . 46 M7G H1 . 52476 1 71 . 1 . 1 47 47 M7G H71 H 1 3.876 0.020 . 1 . . . . . 46 M7G H71 . 52476 1 72 . 1 . 1 47 47 M7G H72 H 1 3.876 0.020 . 1 . . . . . 46 M7G H72 . 52476 1 73 . 1 . 1 47 47 M7G H73 H 1 3.876 0.020 . 1 . . . . . 46 M7G H73 . 52476 1 74 . 1 . 1 47 47 M7G N1 N 15 151.434 0.200 . 1 . . . . . 46 M7G N1 . 52476 1 75 . 1 . 1 50 50 G H1 H 1 11.680 0.020 . 1 . . . . . 49 G H1 . 52476 1 76 . 1 . 1 50 50 G H21 H 1 6.195 0.020 . 2 . . . . . 49 G H21 . 52476 1 77 . 1 . 1 50 50 G H22 H 1 5.553 0.020 . 2 . . . . . 49 G H22 . 52476 1 78 . 1 . 1 50 50 G N1 N 15 145.781 0.200 . 1 . . . . . 49 G N1 . 52476 1 79 . 1 . 1 50 50 G N2 N 15 72.303 0.200 . 1 . . . . . 49 G N2 . 52476 1 80 . 1 . 1 51 51 C N3 N 15 195.862 0.300 . 1 . . . . . 50 C N3 . 52476 1 81 . 1 . 1 52 52 G H1 H 1 12.323 0.020 . 1 . . . . . 51 G H1 . 52476 1 82 . 1 . 1 52 52 G N1 N 15 146.584 0.200 . 1 . . . . . 51 G N1 . 52476 1 83 . 1 . 1 53 53 G H1 H 1 12.783 0.020 . 1 . . . . . 52 G H1 . 52476 1 84 . 1 . 1 53 53 G N1 N 15 147.429 0.200 . 1 . . . . . 52 G N1 . 52476 1 85 . 1 . 1 54 54 G H1 H 1 12.987 0.020 . 1 . . . . . 53 G H1 . 52476 1 86 . 1 . 1 54 54 G N1 N 15 148.184 0.200 . 1 . . . . . 53 G N1 . 52476 1 87 . 1 . 1 55 55 M5U H3 H 1 13.803 0.020 . 1 . . . . . 54 M5U H3 . 52476 1 88 . 1 . 1 55 55 M5U H71 H 1 1.071 0.020 . 1 . . . . . 54 M5U H71 . 52476 1 89 . 1 . 1 55 55 M5U H72 H 1 1.071 0.020 . 1 . . . . . 54 M5U H72 . 52476 1 90 . 1 . 1 55 55 M5U H73 H 1 1.071 0.020 . 1 . . . . . 54 M5U H73 . 52476 1 91 . 1 . 1 55 55 M5U N3 N 15 159.682 0.200 . 1 . . . . . 54 M5U N3 . 52476 1 92 . 1 . 1 56 56 PSU H1 H 1 10.362 0.020 . 1 . . . . . 55 PSU H1 . 52476 1 93 . 1 . 1 56 56 PSU H3 H 1 11.554 0.020 . 1 . . . . . 55 PSU H3 . 52476 1 94 . 1 . 1 56 56 PSU N1 N 15 134.614 0.200 . 1 . . . . . 55 PSU N1 . 52476 1 95 . 1 . 1 56 56 PSU N3 N 15 159.731 0.200 . 1 . . . . . 55 PSU N3 . 52476 1 96 . 1 . 1 59 59 A N7 N 15 229.713 0.200 . 1 . . . . . 58 A N7 . 52476 1 97 . 1 . 1 62 62 C H41 H 1 7.985 0.020 . 2 . . . . . 61 C H41 . 52476 1 98 . 1 . 1 62 62 C H42 H 1 6.013 0.020 . 2 . . . . . 61 C H42 . 52476 1 99 . 1 . 1 62 62 C N3 N 15 197.326 0.200 . 1 . . . . . 61 C N3 . 52476 1 100 . 1 . 1 62 62 C N4 N 15 94.535 0.200 . 1 . . . . . 61 C N4 . 52476 1 101 . 1 . 1 63 63 C N3 N 15 195.663 0.200 . 1 . . . . . 62 C N3 . 52476 1 102 . 1 . 1 63 63 C N4 N 15 97.489 0.200 . 1 . . . . . 62 C N4 . 52476 1 103 . 1 . 1 64 64 C H41 H 1 6.510 0.020 . 2 . . . . . 63 C H41 . 52476 1 104 . 1 . 1 64 64 C H42 H 1 6.510 0.020 . 2 . . . . . 63 C H42 . 52476 1 105 . 1 . 1 64 64 C N3 N 15 195.744 0.200 . 1 . . . . . 63 C N3 . 52476 1 106 . 1 . 1 64 64 C N4 N 15 97.412 0.200 . 1 . . . . . 63 C N4 . 52476 1 107 . 1 . 1 65 65 G H1 H 1 13.076 0.020 . 1 . . . . . 64 G H1 . 52476 1 108 . 1 . 1 65 65 G N1 N 15 148.076 0.200 . 1 . . . . . 64 G N1 . 52476 1 109 . 1 . 1 66 66 PSU H3 H 1 11.901 0.020 . 1 . . . . . 65 PSU H3 . 52476 1 110 . 1 . 1 66 66 PSU N3 N 15 158.947 0.200 . 1 . . . . . 65 PSU N3 . 52476 1 111 . 1 . 1 67 67 C H41 H 1 8.743 0.020 . 2 . . . . . 66 C H41 . 52476 1 112 . 1 . 1 67 67 C H42 H 1 6.640 0.020 . 2 . . . . . 66 C H42 . 52476 1 113 . 1 . 1 67 67 C N3 N 15 197.161 0.200 . 1 . . . . . 66 C N3 . 52476 1 114 . 1 . 1 67 67 C N4 N 15 99.486 0.200 . 1 . . . . . 66 C N4 . 52476 1 115 . 1 . 1 68 68 C N3 N 15 195.150 0.200 . 1 . . . . . 67 C N3 . 52476 1 116 . 1 . 1 69 69 G H1 H 1 12.955 0.020 . 1 . . . . . 68 G H1 . 52476 1 117 . 1 . 1 69 69 G N1 N 15 147.790 0.200 . 1 . . . . . 68 G N1 . 52476 1 118 . 1 . 1 70 70 U H3 H 1 11.936 0.020 . 1 . . . . . 69 U H3 . 52476 1 119 . 1 . 1 70 70 U N3 N 15 158.859 0.200 . 1 . . . . . 69 U N3 . 52476 1 120 . 1 . 1 71 71 U H3 H 1 14.341 0.030 . 1 . . . . . 70 U H3 . 52476 1 121 . 1 . 1 71 71 U N3 N 15 162.979 0.300 . 1 . . . . . 70 U N3 . 52476 1 122 . 1 . 1 72 72 C H41 H 1 8.471 0.020 . 2 . . . . . 71 C H41 . 52476 1 123 . 1 . 1 72 72 C H42 H 1 6.819 0.020 . 2 . . . . . 71 C H42 . 52476 1 124 . 1 . 1 72 72 C N3 N 15 197.368 0.200 . 1 . . . . . 71 C N3 . 52476 1 125 . 1 . 1 72 72 C N4 N 15 98.964 0.200 . 1 . . . . . 71 C N4 . 52476 1 126 . 1 . 1 73 73 C H41 H 1 8.218 0.020 . 2 . . . . . 72 C H41 . 52476 1 127 . 1 . 1 73 73 C H42 H 1 6.557 0.020 . 2 . . . . . 72 C H42 . 52476 1 128 . 1 . 1 73 73 C N3 N 15 194.931 0.200 . 1 . . . . . 72 C N3 . 52476 1 129 . 1 . 1 73 73 C N4 N 15 97.932 0.200 . 1 . . . . . 72 C N4 . 52476 1 stop_ save_