################################### # 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 31106 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-13C HSQC aromatic' . . . 31106 1 2 '2D 1H-13C HSQC aromatic' . . . 31106 1 3 '2D 1H-13C HSQC sugar' . . . 31106 1 4 '2D 1H-13C HSQC sugar' . . . 31106 1 5 '2D 1H-15N HSQC' . . . 31106 1 6 '2D 1H-15N HSQC' . . . 31106 1 7 '2D 1H-1H NOESY' . . . 31106 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 13.315 . . . . . . . A 18 G H1 . 31106 1 2 . 1 . 1 2 2 G H1' H 1 5.946 . . . . . . . A 18 G H1' . 31106 1 3 . 1 . 1 2 2 G H4' H 1 4.55 . . . . . . . A 18 G H4' . 31106 1 4 . 1 . 1 2 2 G H8 H 1 7.649 . . . . . . . A 18 G H8 . 31106 1 5 . 1 . 1 2 2 G C1' C 13 93.042 . . . . . . . A 18 G C1' . 31106 1 6 . 1 . 1 2 2 G C4' C 13 82.524 . . . . . . . A 18 G C4' . 31106 1 7 . 1 . 1 2 2 G C8 C 13 136.94 . . . . . . . A 18 G C8 . 31106 1 8 . 1 . 1 2 2 G N1 N 15 148.512 . . . . . . . A 18 G N1 . 31106 1 9 . 1 . 1 3 3 C H1' H 1 5.541 . . . . . . . A 19 C H1' . 31106 1 10 . 1 . 1 3 3 C H4' H 1 4.425 . . . . . . . A 19 C H4' . 31106 1 11 . 1 . 1 3 3 C H5 H 1 5.288 . . . . . . . A 19 C H5 . 31106 1 12 . 1 . 1 3 3 C H6 H 1 7.63 . . . . . . . A 19 C H6 . 31106 1 13 . 1 . 1 3 3 C C1' C 13 93.861 . . . . . . . A 19 C C1' . 31106 1 14 . 1 . 1 3 3 C C4' C 13 81.792 . . . . . . . A 19 C C4' . 31106 1 15 . 1 . 1 3 3 C C5 C 13 94.566 . . . . . . . A 19 C C5 . 31106 1 16 . 1 . 1 3 3 C C6 C 13 140.697 . . . . . . . A 19 C C6 . 31106 1 17 . 1 . 1 4 4 A H1' H 1 5.97 . . . . . . . A 20 A H1' . 31106 1 18 . 1 . 1 4 4 A H2 H 1 7.003 . . . . . . . A 20 A H2 . 31106 1 19 . 1 . 1 4 4 A H4' H 1 4.478 . . . . . . . A 20 A H4' . 31106 1 20 . 1 . 1 4 4 A H8 H 1 7.962 . . . . . . . A 20 A H8 . 31106 1 21 . 1 . 1 4 4 A C1' C 13 93.028 . . . . . . . A 20 A C1' . 31106 1 22 . 1 . 1 4 4 A C2 C 13 152.386 . . . . . . . A 20 A C2 . 31106 1 23 . 1 . 1 4 4 A C4' C 13 81.916 . . . . . . . A 20 A C4' . 31106 1 24 . 1 . 1 4 4 A C8 C 13 139.42 . . . . . . . A 20 A C8 . 31106 1 25 . 1 . 1 5 5 G H1 H 1 12.794 . . . . . . . A 21 G H1 . 31106 1 26 . 1 . 1 5 5 G H1' H 1 5.423 . . . . . . . A 21 G H1' . 31106 1 27 . 1 . 1 5 5 G H4' H 1 4.422 . . . . . . . A 21 G H4' . 31106 1 28 . 1 . 1 5 5 G H8 H 1 7.075 . . . . . . . A 21 G H8 . 31106 1 29 . 1 . 1 5 5 G C1' C 13 93.169 . . . . . . . A 21 G C1' . 31106 1 30 . 1 . 1 5 5 G C4' C 13 82.334 . . . . . . . A 21 G C4' . 31106 1 31 . 1 . 1 5 5 G C8 C 13 136.04 . . . . . . . A 21 G C8 . 31106 1 32 . 1 . 1 5 5 G N1 N 15 147.109 . . . . . . . A 21 G N1 . 31106 1 33 . 1 . 1 6 6 A H1' H 1 6.08 . . . . . . . A 22 A H1' . 31106 1 34 . 1 . 1 6 6 A H2 H 1 7.785 . . . . . . . A 22 A H2 . 31106 1 35 . 1 . 1 6 6 A H4' H 1 4.551 . . . . . . . A 22 A H4' . 31106 1 36 . 1 . 1 6 6 A H8 H 1 7.886 . . . . . . . A 22 A H8 . 31106 1 37 . 1 . 1 6 6 A C1' C 13 90.574 . . . . . . . A 22 A C1' . 31106 1 38 . 1 . 1 6 6 A C2 C 13 154.396 . . . . . . . A 22 A C2 . 31106 1 39 . 1 . 1 6 6 A C4' C 13 82.536 . . . . . . . A 22 A C4' . 31106 1 40 . 1 . 1 6 6 A C8 C 13 140.301 . . . . . . . A 22 A C8 . 31106 1 41 . 1 . 1 7 7 U H1' H 1 5.923 . . . . . . . A 23 U H1' . 31106 1 42 . 1 . 1 7 7 U H4' H 1 4.37 . . . . . . . A 23 U H4' . 31106 1 43 . 1 . 1 7 7 U H5 H 1 5.862 . . . . . . . A 23 U H5 . 31106 1 44 . 1 . 1 7 7 U H6 H 1 7.916 . . . . . . . A 23 U H6 . 31106 1 45 . 1 . 1 7 7 U C1' C 13 91.798 . . . . . . . A 23 U C1' . 31106 1 46 . 1 . 1 7 7 U C4' C 13 84.568 . . . . . . . A 23 U C4' . 31106 1 47 . 1 . 1 7 7 U C5 C 13 102.007 . . . . . . . A 23 U C5 . 31106 1 48 . 1 . 1 7 7 U C6 C 13 144.105 . . . . . . . A 23 U C6 . 31106 1 49 . 1 . 1 8 8 C H1' H 1 5.61 . . . . . . . A 24 C H1' . 31106 1 50 . 1 . 1 8 8 C H4' H 1 4.442 . . . . . . . A 24 C H4' . 31106 1 51 . 1 . 1 8 8 C H6 H 1 7.603 . . . . . . . A 24 C H6 . 31106 1 52 . 1 . 1 8 8 C C1' C 13 94.638 . . . . . . . A 24 C C1' . 31106 1 53 . 1 . 1 8 8 C C4' C 13 82.078 . . . . . . . A 24 C C4' . 31106 1 54 . 1 . 1 8 8 C C6 C 13 142.959 . . . . . . . A 24 C C6 . 31106 1 55 . 1 . 1 9 9 U H1' H 1 5.506 . . . . . . . A 25 U H1' . 31106 1 56 . 1 . 1 9 9 U H3 H 1 10.306 . . . . . . . A 25 U H3 . 31106 1 57 . 1 . 1 9 9 U H4' H 1 4.333 . . . . . . . A 25 U H4' . 31106 1 58 . 1 . 1 9 9 U H6 H 1 7.807 . . . . . . . A 25 U H6 . 31106 1 59 . 1 . 1 9 9 U C1' C 13 94.004 . . . . . . . A 25 U C1' . 31106 1 60 . 1 . 1 9 9 U C4' C 13 82.313 . . . . . . . A 25 U C4' . 31106 1 61 . 1 . 1 9 9 U C6 C 13 141.66 . . . . . . . A 25 U C6 . 31106 1 62 . 1 . 1 9 9 U N3 N 15 156.291 . . . . . . . A 25 U N3 . 31106 1 63 . 1 . 1 10 10 G H1 H 1 12.948 . . . . . . . A 26 G H1 . 31106 1 64 . 1 . 1 10 10 G H4' H 1 4.526 . . . . . . . A 26 G H4' . 31106 1 65 . 1 . 1 10 10 G H8 H 1 7.973 . . . . . . . A 26 G H8 . 31106 1 66 . 1 . 1 10 10 G C4' C 13 82.29 . . . . . . . A 26 G C4' . 31106 1 67 . 1 . 1 10 10 G C8 C 13 137.907 . . . . . . . A 26 G C8 . 31106 1 68 . 1 . 1 10 10 G N1 N 15 148.405 . . . . . . . A 26 G N1 . 31106 1 69 . 1 . 1 11 11 A H1' H 1 6.13 . . . . . . . A 27 A H1' . 31106 1 70 . 1 . 1 11 11 A H2 H 1 7.772 . . . . . . . A 27 A H2 . 31106 1 71 . 1 . 1 11 11 A H8 H 1 8.298 . . . . . . . A 27 A H8 . 31106 1 72 . 1 . 1 11 11 A C1' C 13 90.361 . . . . . . . A 27 A C1' . 31106 1 73 . 1 . 1 11 11 A C2 C 13 153.799 . . . . . . . A 27 A C2 . 31106 1 74 . 1 . 1 11 11 A C8 C 13 140.857 . . . . . . . A 27 A C8 . 31106 1 75 . 1 . 1 12 12 G H1 H 1 12.898 . . . . . . . A 28 G H1 . 31106 1 76 . 1 . 1 12 12 G H1' H 1 5.807 . . . . . . . A 28 G H1' . 31106 1 77 . 1 . 1 12 12 G H8 H 1 7.358 . . . . . . . A 28 G H8 . 31106 1 78 . 1 . 1 12 12 G C1' C 13 93.339 . . . . . . . A 28 G C1' . 31106 1 79 . 1 . 1 12 12 G C8 C 13 137.041 . . . . . . . A 28 G C8 . 31106 1 80 . 1 . 1 13 13 C H5 H 1 5.155 . . . . . . . A 29 C H5 . 31106 1 81 . 1 . 1 13 13 C H6 H 1 7.542 . . . . . . . A 29 C H6 . 31106 1 82 . 1 . 1 13 13 C C5 C 13 94.46 . . . . . . . A 29 C C5 . 31106 1 83 . 1 . 1 13 13 C C6 C 13 140.844 . . . . . . . A 29 C C6 . 31106 1 84 . 1 . 1 14 14 C H1' H 1 5.423 . . . . . . . A 30 C H1' . 31106 1 85 . 1 . 1 14 14 C H5 H 1 5.467 . . . . . . . A 30 C H5 . 31106 1 86 . 1 . 1 14 14 C C1' C 13 93.816 . . . . . . . A 30 C C1' . 31106 1 87 . 1 . 1 14 14 C C5 C 13 94.56 . . . . . . . A 30 C C5 . 31106 1 88 . 1 . 1 15 15 U H1' H 1 5.581 . . . . . . . A 51 U H1' . 31106 1 89 . 1 . 1 15 15 U H4' H 1 4.334 . . . . . . . A 51 U H4' . 31106 1 90 . 1 . 1 15 15 U H5 H 1 5.831 . . . . . . . A 51 U H5 . 31106 1 91 . 1 . 1 15 15 U H6 H 1 7.741 . . . . . . . A 51 U H6 . 31106 1 92 . 1 . 1 15 15 U C1' C 13 94.486 . . . . . . . A 51 U C1' . 31106 1 93 . 1 . 1 15 15 U C4' C 13 82.315 . . . . . . . A 51 U C4' . 31106 1 94 . 1 . 1 15 15 U C5 C 13 102.199 . . . . . . . A 51 U C5 . 31106 1 95 . 1 . 1 15 15 U C6 C 13 140.538 . . . . . . . A 51 U C6 . 31106 1 96 . 1 . 1 16 16 U H1' H 1 6.117 . . . . . . . A 52 U H1' . 31106 1 97 . 1 . 1 16 16 U H4' H 1 4.471 . . . . . . . A 52 U H4' . 31106 1 98 . 1 . 1 16 16 U H5 H 1 5.864 . . . . . . . A 52 U H5 . 31106 1 99 . 1 . 1 16 16 U H6 H 1 8.038 . . . . . . . A 52 U H6 . 31106 1 100 . 1 . 1 16 16 U C1' C 13 89.265 . . . . . . . A 52 U C1' . 31106 1 101 . 1 . 1 16 16 U C4' C 13 86.972 . . . . . . . A 52 U C4' . 31106 1 102 . 1 . 1 16 16 U C5 C 13 102.433 . . . . . . . A 52 U C5 . 31106 1 103 . 1 . 1 16 16 U C6 C 13 144.765 . . . . . . . A 52 U C6 . 31106 1 104 . 1 . 1 17 17 C H1' H 1 5.96 . . . . . . . A 53 C H1' . 31106 1 105 . 1 . 1 17 17 C H4' H 1 3.771 . . . . . . . A 53 C H4' . 31106 1 106 . 1 . 1 17 17 C H5 H 1 6.123 . . . . . . . A 53 C H5 . 31106 1 107 . 1 . 1 17 17 C H6 H 1 7.694 . . . . . . . A 53 C H6 . 31106 1 108 . 1 . 1 17 17 C C1' C 13 89.092 . . . . . . . A 53 C C1' . 31106 1 109 . 1 . 1 17 17 C C4' C 13 84.416 . . . . . . . A 53 C C4' . 31106 1 110 . 1 . 1 17 17 C C5 C 13 95.608 . . . . . . . A 53 C C5 . 31106 1 111 . 1 . 1 17 17 C C6 C 13 142.872 . . . . . . . A 53 C C6 . 31106 1 112 . 1 . 1 18 18 G H1 H 1 12.502 . . . . . . . A 54 G H1 . 31106 1 113 . 1 . 1 18 18 G H1' H 1 5.727 . . . . . . . A 54 G H1' . 31106 1 114 . 1 . 1 18 18 G H8 H 1 7.358 . . . . . . . A 54 G H8 . 31106 1 115 . 1 . 1 18 18 G C1' C 13 93.078 . . . . . . . A 54 G C1' . 31106 1 116 . 1 . 1 18 18 G C8 C 13 136.881 . . . . . . . A 54 G C8 . 31106 1 117 . 1 . 1 18 18 G N1 N 15 147.73 . . . . . . . A 54 G N1 . 31106 1 118 . 1 . 1 19 19 G H1 H 1 12.885 . . . . . . . A 33 G H1 . 31106 1 119 . 1 . 1 19 19 G N1 N 15 147.239 . . . . . . . A 33 G N1 . 31106 1 120 . 1 . 1 20 20 G H1 H 1 12.537 . . . . . . . A 34 G H1 . 31106 1 121 . 1 . 1 20 20 G H1' H 1 5.646 . . . . . . . A 34 G H1' . 31106 1 122 . 1 . 1 20 20 G H8 H 1 7.132 . . . . . . . A 34 G H8 . 31106 1 123 . 1 . 1 20 20 G C1' C 13 93.103 . . . . . . . A 34 G C1' . 31106 1 124 . 1 . 1 20 20 G C8 C 13 136.782 . . . . . . . A 34 G C8 . 31106 1 125 . 1 . 1 20 20 G N1 N 15 147.8 . . . . . . . A 34 G N1 . 31106 1 126 . 1 . 1 21 21 A H1' H 1 6.164 . . . . . . . A 35 A H1' . 31106 1 127 . 1 . 1 21 21 A H2 H 1 7.894 . . . . . . . A 35 A H2 . 31106 1 128 . 1 . 1 21 21 A H8 H 1 8.164 . . . . . . . A 35 A H8 . 31106 1 129 . 1 . 1 21 21 A C1' C 13 91.583 . . . . . . . A 35 A C1' . 31106 1 130 . 1 . 1 21 21 A C2 C 13 153.972 . . . . . . . A 35 A C2 . 31106 1 131 . 1 . 1 21 21 A C8 C 13 139.96 . . . . . . . A 35 A C8 . 31106 1 132 . 1 . 1 23 23 C H1' H 1 5.623 . . . . . . . A 37 C H1' . 31106 1 133 . 1 . 1 23 23 C H5 H 1 5.264 . . . . . . . A 37 C H5 . 31106 1 134 . 1 . 1 23 23 C H6 H 1 7.367 . . . . . . . A 37 C H6 . 31106 1 135 . 1 . 1 23 23 C C1' C 13 94.3 . . . . . . . A 37 C C1' . 31106 1 136 . 1 . 1 23 23 C C5 C 13 94.957 . . . . . . . A 37 C C5 . 31106 1 137 . 1 . 1 23 23 C C6 C 13 140.637 . . . . . . . A 37 C C6 . 31106 1 138 . 1 . 1 24 24 U H1' H 1 5.584 . . . . . . . A 38 U H1' . 31106 1 139 . 1 . 1 24 24 U H3 H 1 11.243 . . . . . . . A 38 U H3 . 31106 1 140 . 1 . 1 24 24 U H4' H 1 4.388 . . . . . . . A 38 U H4' . 31106 1 141 . 1 . 1 24 24 U H5 H 1 5.727 . . . . . . . A 38 U H5 . 31106 1 142 . 1 . 1 24 24 U H6 H 1 7.851 . . . . . . . A 38 U H6 . 31106 1 143 . 1 . 1 24 24 U C1' C 13 93.874 . . . . . . . A 38 U C1' . 31106 1 144 . 1 . 1 24 24 U C4' C 13 82.279 . . . . . . . A 38 U C4' . 31106 1 145 . 1 . 1 24 24 U C5 C 13 99.967 . . . . . . . A 38 U C5 . 31106 1 146 . 1 . 1 24 24 U C6 C 13 142.808 . . . . . . . A 38 U C6 . 31106 1 147 . 1 . 1 24 24 U N3 N 15 157.425 . . . . . . . A 38 U N3 . 31106 1 148 . 1 . 1 25 25 C H1' H 1 5.737 . . . . . . . A 39 C H1' . 31106 1 149 . 1 . 1 25 25 C H4' H 1 4.337 . . . . . . . A 39 C H4' . 31106 1 150 . 1 . 1 25 25 C H5 H 1 5.812 . . . . . . . A 39 C H5 . 31106 1 151 . 1 . 1 25 25 C H6 H 1 8.018 . . . . . . . A 39 C H6 . 31106 1 152 . 1 . 1 25 25 C C1' C 13 93.926 . . . . . . . A 39 C C1' . 31106 1 153 . 1 . 1 25 25 C C4' C 13 81.833 . . . . . . . A 39 C C4' . 31106 1 154 . 1 . 1 25 25 C C5 C 13 94.774 . . . . . . . A 39 C C5 . 31106 1 155 . 1 . 1 25 25 C C6 C 13 142.037 . . . . . . . A 39 C C6 . 31106 1 156 . 1 . 1 26 26 U H1' H 1 5.502 . . . . . . . A 40 U H1' . 31106 1 157 . 1 . 1 26 26 U H3 H 1 13.358 . . . . . . . A 40 U H3 . 31106 1 158 . 1 . 1 26 26 U H4' H 1 4.443 . . . . . . . A 40 U H4' . 31106 1 159 . 1 . 1 26 26 U H5 H 1 5.449 . . . . . . . A 40 U H5 . 31106 1 160 . 1 . 1 26 26 U H6 H 1 7.907 . . . . . . . A 40 U H6 . 31106 1 161 . 1 . 1 26 26 U C1' C 13 93.663 . . . . . . . A 40 U C1' . 31106 1 162 . 1 . 1 26 26 U C4' C 13 82.053 . . . . . . . A 40 U C4' . 31106 1 163 . 1 . 1 26 26 U C5 C 13 100.69 . . . . . . . A 40 U C5 . 31106 1 164 . 1 . 1 26 26 U C6 C 13 141.929 . . . . . . . A 40 U C6 . 31106 1 165 . 1 . 1 26 26 U N3 N 15 162.111 . . . . . . . A 40 U N3 . 31106 1 166 . 1 . 1 29 29 G H1 H 1 12.551 . . . . . . . A 43 G H1 . 31106 1 167 . 1 . 1 29 29 G H1' H 1 5.825 . . . . . . . A 43 G H1' . 31106 1 168 . 1 . 1 29 29 G H4' H 1 4.478 . . . . . . . A 43 G H4' . 31106 1 169 . 1 . 1 29 29 G C1' C 13 92.683 . . . . . . . A 43 G C1' . 31106 1 170 . 1 . 1 29 29 G C4' C 13 81.916 . . . . . . . A 43 G C4' . 31106 1 171 . 1 . 1 29 29 G N1 N 15 147.817 . . . . . . . A 43 G N1 . 31106 1 172 . 1 . 1 30 30 C H1' H 1 5.501 . . . . . . . A 44 C H1' . 31106 1 173 . 1 . 1 30 30 C H4' H 1 4.368 . . . . . . . A 44 C H4' . 31106 1 174 . 1 . 1 30 30 C H5 H 1 5.241 . . . . . . . A 44 C H5 . 31106 1 175 . 1 . 1 30 30 C H6 H 1 7.694 . . . . . . . A 44 C H6 . 31106 1 176 . 1 . 1 30 30 C C1' C 13 94.149 . . . . . . . A 44 C C1' . 31106 1 177 . 1 . 1 30 30 C C4' C 13 81.839 . . . . . . . A 44 C C4' . 31106 1 178 . 1 . 1 30 30 C C5 C 13 94.005 . . . . . . . A 44 C C5 . 31106 1 179 . 1 . 1 30 30 C C6 C 13 140.994 . . . . . . . A 44 C C6 . 31106 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 31106 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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-13C HSQC aromatic' . . . 31106 2 2 '2D 1H-13C HSQC aromatic' . . . 31106 2 3 '2D 1H-13C HSQC sugar' . . . 31106 2 4 '2D 1H-13C HSQC sugar' . . . 31106 2 5 '2D 1H-15N HSQC' . . . 31106 2 6 '2D 1H-15N HSQC' . . . 31106 2 7 '2D 1H-1H NOESY' . . . 31106 2 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 18 18 G H1 H 1 9.847 . . . . . . . A 54 G H1 . 31106 2 2 . 1 . 1 18 18 G H1' H 1 5.984 . . . . . . . A 54 G H1' . 31106 2 3 . 1 . 1 18 18 G H8 H 1 7.896 . . . . . . . A 54 G H8 . 31106 2 4 . 1 . 1 18 18 G C1' C 13 94.529 . . . . . . . A 54 G C1' . 31106 2 5 . 1 . 1 18 18 G C8 C 13 143.026 . . . . . . . A 54 G C8 . 31106 2 6 . 1 . 1 18 18 G N1 N 15 143.413 . . . . . . . A 54 G N1 . 31106 2 7 . 1 . 1 23 23 C H1' H 1 5.496 . . . . . . . A 37 C H1' . 31106 2 8 . 1 . 1 23 23 C H5 H 1 5.978 . . . . . . . A 37 C H5 . 31106 2 9 . 1 . 1 23 23 C H6 H 1 7.917 . . . . . . . A 37 C H6 . 31106 2 10 . 1 . 1 23 23 C C1' C 13 93.802 . . . . . . . A 37 C C1' . 31106 2 11 . 1 . 1 23 23 C C5 C 13 94.342 . . . . . . . A 37 C C5 . 31106 2 12 . 1 . 1 23 23 C C6 C 13 143.087 . . . . . . . A 37 C C6 . 31106 2 13 . 1 . 1 24 24 U H1' H 1 5.828 . . . . . . . A 38 U H1' . 31106 2 14 . 1 . 1 24 24 U H3 H 1 13.907 . . . . . . . A 38 U H3 . 31106 2 15 . 1 . 1 24 24 U H4' H 1 4.405 . . . . . . . A 38 U H4' . 31106 2 16 . 1 . 1 24 24 U H6 H 1 8.069 . . . . . . . A 38 U H6 . 31106 2 17 . 1 . 1 24 24 U C1' C 13 93.634 . . . . . . . A 38 U C1' . 31106 2 18 . 1 . 1 24 24 U C4' C 13 82.045 . . . . . . . A 38 U C4' . 31106 2 19 . 1 . 1 24 24 U C6 C 13 142.683 . . . . . . . A 38 U C6 . 31106 2 20 . 1 . 1 24 24 U N3 N 15 162.506 . . . . . . . A 38 U N3 . 31106 2 stop_ save_