################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18872 _Assigned_chem_shift_list.ID 1 _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 $chemical_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-13C HSQC aliphatic' . . . 18872 1 2 '2D 1H-13C HSQC aromatic' . . . 18872 1 3 '2D 1H-1H NOESY' . . . 18872 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 C1' C 13 92.646 0.1 . 1 . . . . 1 GUA C1' . 18872 1 2 . 1 1 1 1 G C2' C 13 75.178 0.1 . 1 . . . . 1 GUA C2' . 18872 1 3 . 1 1 1 1 G C3' C 13 72.283 0.1 . 1 . . . . 1 GUA C3' . 18872 1 4 . 1 1 1 1 G C4' C 13 84.545 0.1 . 1 . . . . 1 GUA C4' . 18872 1 5 . 1 1 1 1 G C5' C 13 62.435 0.1 . 1 . . . . 1 GUA C5' . 18872 1 6 . 1 1 1 1 G C8 C 13 138.671 0.1 . 1 . . . . 1 GUA C8 . 18872 1 7 . 1 1 1 1 G H1' H 1 5.765 0.01 . 1 . . . . 1 GUA H1' . 18872 1 8 . 1 1 1 1 G H2' H 1 4.903 0.01 . 1 . . . . 1 GUA H2' . 18872 1 9 . 1 1 1 1 G H3' H 1 4.588 0.01 . 1 . . . . 1 GUA H3' . 18872 1 10 . 1 1 1 1 G H4' H 1 4.339 0.01 . 1 . . . . 1 GUA H4' . 18872 1 11 . 1 1 1 1 G H5' H 1 3.919 0.01 . 1 . . . . 1 GUA H5' . 18872 1 12 . 1 1 1 1 G H5'' H 1 4.019 0.01 . 1 . . . . 1 GUA H5'' . 18872 1 13 . 1 1 1 1 G H8 H 1 8.033 0.01 . 1 . . . . 1 GUA H8 . 18872 1 14 . 1 1 2 2 G C1' C 13 92.874 0.1 . 1 . . . . 2 GUA C1' . 18872 1 15 . 1 1 2 2 G C2' C 13 75.278 0.1 . 1 . . . . 2 GUA C2' . 18872 1 16 . 1 1 2 2 G C8 C 13 136.587 0.1 . 1 . . . . 2 GUA C8 . 18872 1 17 . 1 1 2 2 G H1' H 1 5.939 0.01 . 1 . . . . 2 GUA H1' . 18872 1 18 . 1 1 2 2 G H2' H 1 4.773 0.01 . 1 . . . . 2 GUA H2' . 18872 1 19 . 1 1 2 2 G H3' H 1 4.684 0.01 . 1 . . . . 2 GUA H3' . 18872 1 20 . 1 1 2 2 G H4' H 1 4.185 0.01 . 1 . . . . 2 GUA H4' . 18872 1 21 . 1 1 2 2 G H8 H 1 7.517 0.01 . 1 . . . . 2 GUA H8 . 18872 1 22 . 1 1 3 3 G C1' C 13 93.314 0.1 . 1 . . . . 3 GUA C1' . 18872 1 23 . 1 1 3 3 G C2' C 13 75.344 0.1 . 1 . . . . 3 GUA C2' . 18872 1 24 . 1 1 3 3 G C8 C 13 136.253 0.1 . 1 . . . . 3 GUA C8 . 18872 1 25 . 1 1 3 3 G H1' H 1 5.824 0.01 . 1 . . . . 3 GUA H1' . 18872 1 26 . 1 1 3 3 G H2' H 1 4.509 0.01 . 1 . . . . 3 GUA H2' . 18872 1 27 . 1 1 3 3 G H5'' H 1 4.092 0.01 . 1 . . . . 3 GUA H5'' . 18872 1 28 . 1 1 3 3 G H8 H 1 7.274 0.01 . 1 . . . . 3 GUA H8 . 18872 1 29 . 1 1 4 4 U C1' C 13 93.491 0.1 . 1 . . . . 4 URA C1' . 18872 1 30 . 1 1 4 4 U C2' C 13 75.315 0.1 . 1 . . . . 4 URA C2' . 18872 1 31 . 1 1 4 4 U C5 C 13 103.161 0.1 . 1 . . . . 4 URA C5 . 18872 1 32 . 1 1 4 4 U C6 C 13 141.233 0.1 . 1 . . . . 4 URA C6 . 18872 1 33 . 1 1 4 4 U H1' H 1 5.610 0.01 . 1 . . . . 4 URA H1' . 18872 1 34 . 1 1 4 4 U H2' H 1 4.697 0.01 . 1 . . . . 4 URA H2' . 18872 1 35 . 1 1 4 4 U H3' H 1 4.451 0.01 . 1 . . . . 4 URA H3' . 18872 1 36 . 1 1 4 4 U H5 H 1 5.144 0.01 . 1 . . . . 4 URA H5 . 18872 1 37 . 1 1 4 4 U H6 H 1 7.755 0.01 . 1 . . . . 4 URA H6 . 18872 1 38 . 1 1 5 5 G C1' C 13 92.873 0.1 . 1 . . . . 5 GUA C1' . 18872 1 39 . 1 1 5 5 G C2' C 13 75.618 0.1 . 1 . . . . 5 GUA C2' . 18872 1 40 . 1 1 5 5 G C3' C 13 72.939 0.1 . 1 . . . . 5 GUA C3' . 18872 1 41 . 1 1 5 5 G C8 C 13 136.136 0.1 . 1 . . . . 5 GUA C8 . 18872 1 42 . 1 1 5 5 G H1' H 1 5.848 0.01 . 1 . . . . 5 GUA H1' . 18872 1 43 . 1 1 5 5 G H2' H 1 4.554 0.01 . 1 . . . . 5 GUA H2' . 18872 1 44 . 1 1 5 5 G H3' H 1 4.483 0.01 . 1 . . . . 5 GUA H3' . 18872 1 45 . 1 1 5 5 G H8 H 1 7.686 0.01 . 1 . . . . 5 GUA H8 . 18872 1 46 . 1 1 6 6 U C1' C 13 93.165 0.1 . 1 . . . . 6 URA C1' . 18872 1 47 . 1 1 6 6 U C2' C 13 75.946 0.1 . 1 . . . . 6 URA C2' . 18872 1 48 . 1 1 6 6 U C5 C 13 104.331 0.1 . 1 . . . . 6 URA C5 . 18872 1 49 . 1 1 6 6 U C6 C 13 140.467 0.1 . 1 . . . . 6 URA C6 . 18872 1 50 . 1 1 6 6 U H1' H 1 5.546 0.01 . 1 . . . . 6 URA H1' . 18872 1 51 . 1 1 6 6 U H2' H 1 4.245 0.01 . 1 . . . . 6 URA H2' . 18872 1 52 . 1 1 6 6 U H3' H 1 4.474 0.01 . 1 . . . . 6 URA H3' . 18872 1 53 . 1 1 6 6 U H4' H 1 4.378 0.01 . 1 . . . . 6 URA H4' . 18872 1 54 . 1 1 6 6 U H5 H 1 5.436 0.01 . 1 . . . . 6 URA H5 . 18872 1 55 . 1 1 6 6 U H6 H 1 7.652 0.01 . 1 . . . . 6 URA H6 . 18872 1 56 . 1 1 7 7 A C1' C 13 90.450 0.1 . 1 . . . . 7 ADE C1' . 18872 1 57 . 1 1 7 7 A C2 C 13 154.620 0.1 . 1 . . . . 7 ADE C2 . 18872 1 58 . 1 1 7 7 A C2' C 13 77.599 0.1 . 1 . . . . 7 ADE C2' . 18872 1 59 . 1 1 7 7 A C3' C 13 71.544 0.1 . 1 . . . . 7 ADE C3' . 18872 1 60 . 1 1 7 7 A C5' C 13 66.673 0.1 . 1 . . . . 7 ADE C5' . 18872 1 61 . 1 1 7 7 A C8 C 13 141.280 0.1 . 1 . . . . 7 ADE C8 . 18872 1 62 . 1 1 7 7 A H1' H 1 5.978 0.01 . 1 . . . . 7 ADE H1' . 18872 1 63 . 1 1 7 7 A H2 H 1 7.717 0.01 . 1 . . . . 7 ADE H2 . 18872 1 64 . 1 1 7 7 A H2' H 1 4.287 0.01 . 1 . . . . 7 ADE H2' . 18872 1 65 . 1 1 7 7 A H3' H 1 4.367 0.01 . 1 . . . . 7 ADE H3' . 18872 1 66 . 1 1 7 7 A H5'' H 1 4.100 0.01 . 1 . . . . 7 ADE H5'' . 18872 1 67 . 1 1 7 7 A H8 H 1 8.240 0.01 . 1 . . . . 7 ADE H8 . 18872 1 68 . 2 2 1 1 A H1' H 1 6.096 0.01 . 1 . . . B 17 A H1' . 18872 1 69 . 2 2 1 1 A H2 H 1 8.087 0.01 . 1 . . . B 17 A H2 . 18872 1 70 . 2 2 1 1 A H3' H 1 4.810 0.01 . 1 . . . B 17 A H3' . 18872 1 71 . 2 2 1 1 A H4' H 1 4.535 0.01 . 1 . . . B 17 A H4' . 18872 1 72 . 2 2 1 1 A H5' H 1 3.955 0.01 . 1 . . . B 17 A H5' . 18872 1 73 . 2 2 1 1 A H5'' H 1 4.015 0.01 . 1 . . . B 17 A H5'' . 18872 1 74 . 2 2 1 1 A H8 H 1 8.333 0.01 . 1 . . . B 17 A H8 . 18872 1 75 . 2 2 1 1 A HO2' H 1 4.964 0.01 . 1 . . . B 17 A HO2' . 18872 1 76 . 2 2 1 1 A C1' C 13 91.732 0.1 . 1 . . . B 17 A C1' . 18872 1 77 . 2 2 1 1 A C2 C 13 154.934 0.1 . 1 . . . B 17 A C2 . 18872 1 78 . 2 2 1 1 A C2' C 13 75.718 0.1 . 1 . . . B 17 A C2' . 18872 1 79 . 2 2 1 1 A C3' C 13 76.601 0.1 . 1 . . . B 17 A C3' . 18872 1 80 . 2 2 1 1 A C4' C 13 86.719 0.1 . 1 . . . B 17 A C4' . 18872 1 81 . 2 2 1 1 A C5' C 13 63.614 0.1 . 1 . . . B 17 A C5' . 18872 1 82 . 2 2 1 1 A C8 C 13 142.888 0.1 . 1 . . . B 17 A C8 . 18872 1 83 . 2 2 2 2 G H1' H 1 5.703 0.01 . 1 . . . B 18 G H1' . 18872 1 84 . 2 2 2 2 G H8 H 1 7.987 0.01 . 1 . . . B 18 G H8 . 18872 1 85 . 2 2 2 2 G C1' C 13 92.296 0.1 . 1 . . . B 18 G C1' . 18872 1 86 . 2 2 2 2 G C8 C 13 138.164 0.1 . 1 . . . B 18 G C8 . 18872 1 87 . 2 2 3 3 C H1' H 1 5.379 0.01 . 1 . . . B 19 C H1' . 18872 1 88 . 2 2 3 3 C H3' H 1 4.569 0.01 . 1 . . . B 19 C H3' . 18872 1 89 . 2 2 3 3 C H4' H 1 4.480 0.01 . 1 . . . B 19 C H4' . 18872 1 90 . 2 2 3 3 C H5 H 1 5.544 0.01 . 1 . . . B 19 C H5 . 18872 1 91 . 2 2 3 3 C H6 H 1 7.708 0.01 . 1 . . . B 19 C H6 . 18872 1 92 . 2 2 3 3 C HO2' H 1 4.367 0.01 . 1 . . . B 19 C HO2' . 18872 1 93 . 2 2 3 3 C C1' C 13 93.886 0.1 . 1 . . . B 19 C C1' . 18872 1 94 . 2 2 3 3 C C2' C 13 75.311 0.1 . 1 . . . B 19 C C2' . 18872 1 95 . 2 2 3 3 C C5 C 13 98.032 0.1 . 1 . . . B 19 C C5 . 18872 1 96 . 2 2 3 3 C C6 C 13 140.671 0.1 . 1 . . . B 19 C C6 . 18872 1 97 . 2 2 4 4 A H1' H 1 5.979 0.01 . 1 . . . B 20 A H1' . 18872 1 98 . 2 2 4 4 A H2 H 1 7.521 0.01 . 1 . . . B 20 A H2 . 18872 1 99 . 2 2 4 4 A H8 H 1 8.153 0.01 . 1 . . . B 20 A H8 . 18872 1 100 . 2 2 4 4 A HO2' H 1 4.583 0.01 . 1 . . . B 20 A HO2' . 18872 1 101 . 2 2 4 4 A C1' C 13 92.767 0.1 . 1 . . . B 20 A C1' . 18872 1 102 . 2 2 4 4 A C2 C 13 153.671 0.1 . 1 . . . B 20 A C2 . 18872 1 103 . 2 2 4 4 A C8 C 13 139.545 0.1 . 1 . . . B 20 A C8 . 18872 1 104 . 2 2 5 5 C H1' H 1 5.454 0.01 . 1 . . . B 21 C H1' . 18872 1 105 . 2 2 5 5 C H3' H 1 4.401 0.01 . 1 . . . B 21 C H3' . 18872 1 106 . 2 2 5 5 C H4' H 1 4.544 0.01 . 1 . . . B 21 C H4' . 18872 1 107 . 2 2 5 5 C H5 H 1 5.300 0.01 . 1 . . . B 21 C H5 . 18872 1 108 . 2 2 5 5 C H5'' H 1 4.047 0.01 . 1 . . . B 21 C H5'' . 18872 1 109 . 2 2 5 5 C H6 H 1 7.627 0.01 . 1 . . . B 21 C H6 . 18872 1 110 . 2 2 5 5 C HO2' H 1 4.240 0.01 . 1 . . . B 21 C HO2' . 18872 1 111 . 2 2 5 5 C C1' C 13 93.608 0.1 . 1 . . . B 21 C C1' . 18872 1 112 . 2 2 5 5 C C2' C 13 75.680 0.1 . 1 . . . B 21 C C2' . 18872 1 113 . 2 2 5 5 C C3' C 13 72.263 0.1 . 1 . . . B 21 C C3' . 18872 1 114 . 2 2 5 5 C C5 C 13 97.173 0.1 . 1 . . . B 21 C C5 . 18872 1 115 . 2 2 5 5 C C6 C 13 141.471 0.1 . 1 . . . B 21 C C6 . 18872 1 116 . 2 2 6 6 C H1' H 1 5.531 0.01 . 1 . . . B 22 C H1' . 18872 1 117 . 2 2 6 6 C H5 H 1 5.488 0.01 . 1 . . . B 22 C H5 . 18872 1 118 . 2 2 6 6 C H6 H 1 7.796 0.01 . 1 . . . B 22 C H6 . 18872 1 119 . 2 2 6 6 C HO2' H 1 4.287 0.01 . 1 . . . B 22 C HO2' . 18872 1 120 . 2 2 6 6 C C1' C 13 94.310 0.1 . 1 . . . B 22 C C1' . 18872 1 121 . 2 2 6 6 C C2' C 13 75.611 0.1 . 1 . . . B 22 C C2' . 18872 1 122 . 2 2 6 6 C C5 C 13 97.612 0.1 . 1 . . . B 22 C C5 . 18872 1 123 . 2 2 7 7 C H1' H 1 5.763 0.01 . 1 . . . B 23 C H1' . 18872 1 124 . 2 2 7 7 C H3' H 1 4.195 0.01 . 1 . . . B 23 C H3' . 18872 1 125 . 2 2 7 7 C H5 H 1 5.536 0.01 . 1 . . . B 23 C H5 . 18872 1 126 . 2 2 7 7 C H6 H 1 7.698 0.01 . 1 . . . B 23 C H6 . 18872 1 127 . 2 2 7 7 C HO2' H 1 4.047 0.01 . 1 . . . B 23 C HO2' . 18872 1 128 . 2 2 7 7 C C1' C 13 93.022 0.1 . 1 . . . B 23 C C1' . 18872 1 129 . 2 2 7 7 C C2' C 13 77.509 0.1 . 1 . . . B 23 C C2' . 18872 1 130 . 2 2 7 7 C C3' C 13 69.614 0.1 . 1 . . . B 23 C C3' . 18872 1 131 . 2 2 7 7 C C5 C 13 98.113 0.1 . 1 . . . B 23 C C5 . 18872 1 132 . 2 2 7 7 C C6 C 13 141.736 0.1 . 1 . . . B 23 C C6 . 18872 1 stop_ save_