################################### # 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 27225 _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 $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' . . . 27225 1 2 '2D 1H-15N HSQC' . . . 27225 1 3 '2D 1H-1H NOESY' . . . 27225 1 4 '2D HNN COSY' . . . 27225 1 5 '3D HCN' . . . 27225 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 U H1' H 1 5.909 0.000 . 1 . . . . . 1 U H1' . 27225 1 2 . 1 . 1 1 1 U H6 H 1 7.967 0.000 . 1 . . . . . 1 U H6 . 27225 1 3 . 1 . 1 1 1 U C1' C 13 90.744 0.000 . 1 . . . . . 1 U C1' . 27225 1 4 . 1 . 1 1 1 U C6 C 13 144.100 0.000 . 1 . . . . . 1 U C6 . 27225 1 5 . 1 . 1 2 2 G H1' H 1 5.779 0.000 . 1 . . . . . 2 G H1' . 27225 1 6 . 1 . 1 2 2 G H8 H 1 7.943 0.000 . 1 . . . . . 2 G H8 . 27225 1 7 . 1 . 1 2 2 G C1' C 13 92.423 0.000 . 1 . . . . . 2 G C1' . 27225 1 8 . 1 . 1 2 2 G C8 C 13 138.875 0.000 . 1 . . . . . 2 G C8 . 27225 1 9 . 1 . 1 2 2 G N9 N 15 169.484 0.005 . 1 . . . . . 2 G N9 . 27225 1 10 . 1 . 1 3 3 G H1' H 1 5.705 0.001 . 1 . . . . . 3 G H1' . 27225 1 11 . 1 . 1 3 3 G H8 H 1 7.666 0.000 . 1 . . . . . 3 G H8 . 27225 1 12 . 1 . 1 3 3 G C1' C 13 92.104 0.000 . 1 . . . . . 3 G C1' . 27225 1 13 . 1 . 1 3 3 G C8 C 13 137.488 0.000 . 1 . . . . . 3 G C8 . 27225 1 14 . 1 . 1 3 3 G N9 N 15 168.872 0.015 . 1 . . . . . 3 G N9 . 27225 1 15 . 1 . 1 4 4 C H1' H 1 5.582 0.001 . 1 . . . . . 4 C H1' . 27225 1 16 . 1 . 1 4 4 C H5 H 1 5.355 0.000 . 1 . . . . . 4 C H5 . 27225 1 17 . 1 . 1 4 4 C H6 H 1 7.822 0.000 . 1 . . . . . 4 C H6 . 27225 1 18 . 1 . 1 4 4 C H41 H 1 8.336 0.000 . 1 . . . . . 4 C H41 . 27225 1 19 . 1 . 1 4 4 C H42 H 1 6.872 0.000 . 1 . . . . . 4 C H42 . 27225 1 20 . 1 . 1 4 4 C C1' C 13 93.716 0.000 . 1 . . . . . 4 C C1' . 27225 1 21 . 1 . 1 4 4 C C5 C 13 97.791 0.000 . 1 . . . . . 4 C C5 . 27225 1 22 . 1 . 1 4 4 C C6 C 13 141.588 0.000 . 1 . . . . . 4 C C6 . 27225 1 23 . 1 . 1 4 4 C N1 N 15 151.187 0.006 . 1 . . . . . 4 C N1 . 27225 1 24 . 1 . 1 4 4 C N3 N 15 196.857 0.000 . 1 . . . . . 4 C N3 . 27225 1 25 . 1 . 1 4 4 C N4 N 15 98.536 0.007 . 1 . . . . . 4 C N4 . 27225 1 26 . 1 . 1 5 5 A H1' H 1 5.880 0.000 . 1 . . . . . 5 A H1' . 27225 1 27 . 1 . 1 5 5 A H2 H 1 6.985 0.000 . 1 . . . . . 5 A H2 . 27225 1 28 . 1 . 1 5 5 A H8 H 1 8.023 0.000 . 1 . . . . . 5 A H8 . 27225 1 29 . 1 . 1 5 5 A C1' C 13 92.720 0.000 . 1 . . . . . 5 A C1' . 27225 1 30 . 1 . 1 5 5 A C2 C 13 152.279 0.000 . 1 . . . . . 5 A C2 . 27225 1 31 . 1 . 1 5 5 A C8 C 13 139.429 0.000 . 1 . . . . . 5 A C8 . 27225 1 32 . 1 . 1 5 5 A N1 N 15 219.870 0.000 . 1 . . . . . 5 A N1 . 27225 1 33 . 1 . 1 5 5 A N9 N 15 170.888 0.002 . 1 . . . . . 5 A N9 . 27225 1 34 . 1 . 1 6 6 G H1 H 1 13.455 0.000 . 1 . . . . . 6 G H1 . 27225 1 35 . 1 . 1 6 6 G H1' H 1 5.512 0.001 . 1 . . . . . 6 G H1' . 27225 1 36 . 1 . 1 6 6 G H8 H 1 7.108 0.002 . 1 . . . . . 6 G H8 . 27225 1 37 . 1 . 1 6 6 G C1' C 13 92.624 0.000 . 1 . . . . . 6 G C1' . 27225 1 38 . 1 . 1 6 6 G C8 C 13 135.444 0.000 . 1 . . . . . 6 G C8 . 27225 1 39 . 1 . 1 6 6 G N1 N 15 148.157 0.000 . 1 . . . . . 6 G N1 . 27225 1 40 . 1 . 1 6 6 G N9 N 15 169.839 0.004 . 1 . . . . . 6 G N9 . 27225 1 41 . 1 . 1 7 7 U H1' H 1 5.350 0.000 . 1 . . . . . 7 U H1' . 27225 1 42 . 1 . 1 7 7 U H3 H 1 11.582 0.000 . 1 . . . . . 7 U H3 . 27225 1 43 . 1 . 1 7 7 U H6 H 1 7.466 0.002 . 1 . . . . . 7 U H6 . 27225 1 44 . 1 . 1 7 7 U C1' C 13 93.602 0.000 . 1 . . . . . 7 U C1' . 27225 1 45 . 1 . 1 7 7 U C6 C 13 139.527 0.000 . 1 . . . . . 7 U C6 . 27225 1 46 . 1 . 1 7 7 U N1 N 15 144.457 0.007 . 1 . . . . . 7 U N1 . 27225 1 47 . 1 . 1 7 7 U N3 N 15 158.258 0.000 . 1 . . . . . 7 U N3 . 27225 1 48 . 1 . 1 8 8 G H1' H 1 5.686 0.001 . 1 . . . . . 8 G H1' . 27225 1 49 . 1 . 1 8 8 G H8 H 1 7.762 0.000 . 1 . . . . . 8 G H8 . 27225 1 50 . 1 . 1 8 8 G C1' C 13 91.662 0.000 . 1 . . . . . 8 G C1' . 27225 1 51 . 1 . 1 8 8 G C8 C 13 137.673 0.000 . 1 . . . . . 8 G C8 . 27225 1 52 . 1 . 1 8 8 G N9 N 15 169.009 0.009 . 1 . . . . . 8 G N9 . 27225 1 53 . 1 . 1 9 9 U H1' H 1 5.092 0.001 . 1 . . . . . 9 U H1' . 27225 1 54 . 1 . 1 9 9 U H5 H 1 5.319 0.000 . 1 . . . . . 9 U H5 . 27225 1 55 . 1 . 1 9 9 U H6 H 1 7.440 0.002 . 1 . . . . . 9 U H6 . 27225 1 56 . 1 . 1 9 9 U C1' C 13 91.588 0.000 . 1 . . . . . 9 U C1' . 27225 1 57 . 1 . 1 9 9 U C5 C 13 104.431 0.000 . 1 . . . . . 9 U C5 . 27225 1 58 . 1 . 1 9 9 U C6 C 13 142.266 0.000 . 1 . . . . . 9 U C6 . 27225 1 59 . 1 . 1 9 9 U N1 N 15 144.518 0.005 . 1 . . . . . 9 U N1 . 27225 1 60 . 1 . 1 10 10 C H1' H 1 5.833 0.000 . 1 . . . . . 10 C H1' . 27225 1 61 . 1 . 1 10 10 C H5 H 1 5.854 0.000 . 1 . . . . . 10 C H5 . 27225 1 62 . 1 . 1 10 10 C H6 H 1 7.704 0.001 . 1 . . . . . 10 C H6 . 27225 1 63 . 1 . 1 10 10 C C1' C 13 91.077 0.000 . 1 . . . . . 10 C C1' . 27225 1 64 . 1 . 1 10 10 C C5 C 13 99.148 0.000 . 1 . . . . . 10 C C5 . 27225 1 65 . 1 . 1 10 10 C C6 C 13 143.548 0.000 . 1 . . . . . 10 C C6 . 27225 1 66 . 1 . 1 10 10 C N1 N 15 150.466 0.001 . 1 . . . . . 10 C N1 . 27225 1 67 . 1 . 1 13 13 A H1' H 1 6.108 0.000 . 1 . . . . . 13 A H1' . 27225 1 68 . 1 . 1 13 13 A H2 H 1 8.248 0.000 . 1 . . . . . 13 A H2 . 27225 1 69 . 1 . 1 13 13 A H8 H 1 8.370 0.000 . 1 . . . . . 13 A H8 . 27225 1 70 . 1 . 1 13 13 A C1' C 13 90.320 0.000 . 1 . . . . . 13 A C1' . 27225 1 71 . 1 . 1 13 13 A C2 C 13 155.702 0.000 . 1 . . . . . 13 A C2 . 27225 1 72 . 1 . 1 13 13 A C8 C 13 142.001 0.000 . 1 . . . . . 13 A C8 . 27225 1 73 . 1 . 1 13 13 A N9 N 15 168.979 0.001 . 1 . . . . . 13 A N9 . 27225 1 74 . 1 . 1 14 14 G H1 H 1 11.387 0.000 . 1 . . . . . 14 G H1 . 27225 1 75 . 1 . 1 14 14 G H1' H 1 5.631 0.001 . 1 . . . . . 14 G H1' . 27225 1 76 . 1 . 1 14 14 G H8 H 1 7.906 0.000 . 1 . . . . . 14 G H8 . 27225 1 77 . 1 . 1 14 14 G C1' C 13 93.224 0.000 . 1 . . . . . 14 G C1' . 27225 1 78 . 1 . 1 14 14 G C8 C 13 137.907 0.000 . 1 . . . . . 14 G C8 . 27225 1 79 . 1 . 1 14 14 G N1 N 15 145.084 0.000 . 1 . . . . . 14 G N1 . 27225 1 80 . 1 . 1 14 14 G N9 N 15 170.754 0.004 . 1 . . . . . 14 G N9 . 27225 1 81 . 1 . 1 15 15 C H1' H 1 5.485 0.000 . 1 . . . . . 15 C H1' . 27225 1 82 . 1 . 1 15 15 C H5 H 1 5.436 0.000 . 1 . . . . . 15 C H5 . 27225 1 83 . 1 . 1 15 15 C H6 H 1 7.689 0.000 . 1 . . . . . 15 C H6 . 27225 1 84 . 1 . 1 15 15 C H41 H 1 8.359 0.000 . 1 . . . . . 15 C H41 . 27225 1 85 . 1 . 1 15 15 C H42 H 1 7.002 0.000 . 1 . . . . . 15 C H42 . 27225 1 86 . 1 . 1 15 15 C C1' C 13 94.110 0.000 . 1 . . . . . 15 C C1' . 27225 1 87 . 1 . 1 15 15 C C5 C 13 97.581 0.000 . 1 . . . . . 15 C C5 . 27225 1 88 . 1 . 1 15 15 C C6 C 13 140.753 0.000 . 1 . . . . . 15 C C6 . 27225 1 89 . 1 . 1 15 15 C N1 N 15 151.626 0.000 . 1 . . . . . 15 C N1 . 27225 1 90 . 1 . 1 15 15 C N3 N 15 197.084 0.000 . 1 . . . . . 15 C N3 . 27225 1 91 . 1 . 1 15 15 C N4 N 15 99.348 0.000 . 1 . . . . . 15 C N4 . 27225 1 92 . 1 . 1 16 16 U H1' H 1 5.480 0.000 . 1 . . . . . 16 U H1' . 27225 1 93 . 1 . 1 16 16 U H3 H 1 13.687 0.000 . 1 . . . . . 16 U H3 . 27225 1 94 . 1 . 1 16 16 U H5 H 1 5.430 0.000 . 1 . . . . . 16 U H5 . 27225 1 95 . 1 . 1 16 16 U H6 H 1 7.876 0.000 . 1 . . . . . 16 U H6 . 27225 1 96 . 1 . 1 16 16 U C1' C 13 93.758 0.000 . 1 . . . . . 16 U C1' . 27225 1 97 . 1 . 1 16 16 U C5 C 13 103.575 0.000 . 1 . . . . . 16 U C5 . 27225 1 98 . 1 . 1 16 16 U C6 C 13 141.574 0.000 . 1 . . . . . 16 U C6 . 27225 1 99 . 1 . 1 16 16 U N1 N 15 145.865 0.003 . 1 . . . . . 16 U N1 . 27225 1 100 . 1 . 1 16 16 U N3 N 15 162.142 0.000 . 1 . . . . . 16 U N3 . 27225 1 101 . 1 . 1 17 17 G H1 H 1 12.461 0.001 . 1 . . . . . 17 G H1 . 27225 1 102 . 1 . 1 17 17 G H1' H 1 5.696 0.000 . 1 . . . . . 17 G H1' . 27225 1 103 . 1 . 1 17 17 G H8 H 1 7.717 0.001 . 1 . . . . . 17 G H8 . 27225 1 104 . 1 . 1 17 17 G C1' C 13 93.179 0.000 . 1 . . . . . 17 G C1' . 27225 1 105 . 1 . 1 17 17 G C8 C 13 136.583 0.000 . 1 . . . . . 17 G C8 . 27225 1 106 . 1 . 1 17 17 G N1 N 15 147.822 0.000 . 1 . . . . . 17 G N1 . 27225 1 107 . 1 . 1 17 17 G N9 N 15 169.824 0.008 . 1 . . . . . 17 G N9 . 27225 1 108 . 1 . 1 18 18 G H1' H 1 5.755 0.001 . 1 . . . . . 18 G H1' . 27225 1 109 . 1 . 1 18 18 G H8 H 1 7.552 0.000 . 1 . . . . . 18 G H8 . 27225 1 110 . 1 . 1 18 18 G C1' C 13 91.736 0.000 . 1 . . . . . 18 G C1' . 27225 1 111 . 1 . 1 18 18 G C8 C 13 140.786 0.000 . 1 . . . . . 18 G C8 . 27225 1 112 . 1 . 1 18 18 G N9 N 15 165.101 0.015 . 1 . . . . . 18 G N9 . 27225 1 113 . 1 . 1 19 19 U H1' H 1 5.585 0.000 . 1 . . . . . 19 U H1' . 27225 1 114 . 1 . 1 19 19 U H5 H 1 5.440 0.000 . 1 . . . . . 19 U H5 . 27225 1 115 . 1 . 1 19 19 U H6 H 1 7.566 0.001 . 1 . . . . . 19 U H6 . 27225 1 116 . 1 . 1 19 19 U C1' C 13 92.048 0.000 . 1 . . . . . 19 U C1' . 27225 1 117 . 1 . 1 19 19 U C5 C 13 104.582 0.000 . 1 . . . . . 19 U C5 . 27225 1 118 . 1 . 1 19 19 U C6 C 13 142.470 0.000 . 1 . . . . . 19 U C6 . 27225 1 119 . 1 . 1 19 19 U N1 N 15 144.614 0.000 . 1 . . . . . 19 U N1 . 27225 1 120 . 1 . 1 21 21 G H1' H 1 5.707 0.000 . 1 . . . . . 21 G H1' . 27225 1 121 . 1 . 1 21 21 G H8 H 1 7.742 0.000 . 1 . . . . . 21 G H8 . 27225 1 122 . 1 . 1 21 21 G C1' C 13 90.574 0.000 . 1 . . . . . 21 G C1' . 27225 1 123 . 1 . 1 21 21 G C8 C 13 139.044 0.000 . 1 . . . . . 21 G C8 . 27225 1 124 . 1 . 1 21 21 G N9 N 15 168.082 0.002 . 1 . . . . . 21 G N9 . 27225 1 stop_ save_