################################### # 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 30853 _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-1H NOESY' . . . 30853 1 2 '2D 1H-1H TOCSY' . . . 30853 1 3 '2D 1H-15N HSQC' . . . 30853 1 4 '2D 1H-13C HSQC' . . . 30853 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 6.132 0.84 . 1 . . . . A 1 G H1' . 30853 1 2 . 1 . 1 1 1 G H8 H 1 6.364 1.15 . 1 . . . . A 1 G H8 . 30853 1 3 . 1 . 1 1 1 G H2' H 1 5.309 1.24 . 1 . . . . A 1 G H2' . 30853 1 4 . 1 . 1 2 2 G H1' H 1 5.688 0.00 . 1 . . . . A 2 G H1' . 30853 1 5 . 1 . 1 2 2 G H3' H 1 4.416 0.00 . 4 . . . . A 2 G H3' . 30853 1 6 . 1 . 1 2 2 G H8 H 1 7.256 0.00 . 1 . . . . A 2 G H8 . 30853 1 7 . 1 . 1 2 2 G H2' H 1 4.450 0.00 . 1 . . . . A 2 G H2' . 30853 1 8 . 1 . 1 3 3 C H1' H 1 5.476 0.00 . 1 . . . . A 3 C H1' . 30853 1 9 . 1 . 1 3 3 C H3' H 1 4.389 0.00 . 4 . . . . A 3 C H3' . 30853 1 10 . 1 . 1 3 3 C H5 H 1 5.132 0.00 . 1 . . . . A 3 C H5 . 30853 1 11 . 1 . 1 3 3 C H6 H 1 7.578 0.00 . 1 . . . . A 3 C H6 . 30853 1 12 . 1 . 1 3 3 C H2' H 1 4.240 0.00 . 1 . . . . A 3 C H2' . 30853 1 13 . 1 . 1 4 4 C H1' H 1 5.486 0.00 . 1 . . . . A 4 C H1' . 30853 1 14 . 1 . 1 4 4 C H5 H 1 5.466 0.00 . 1 . . . . A 4 C H5 . 30853 1 15 . 1 . 1 4 4 C H6 H 1 7.632 0.00 . 1 . . . . A 4 C H6 . 30853 1 16 . 1 . 1 4 4 C H2' H 1 4.592 0.00 . 1 . . . . A 4 C H2' . 30853 1 17 . 1 . 1 5 5 G H1' H 1 5.613 0.00 . 1 . . . . A 5 G H1' . 30853 1 18 . 1 . 1 5 5 G H3' H 1 4.449 0.00 . 4 . . . . A 5 G H3' . 30853 1 19 . 1 . 1 5 5 G H8 H 1 7.441 0.00 . 1 . . . . A 5 G H8 . 30853 1 20 . 1 . 1 5 5 G H2' H 1 4.641 0.00 . 1 . . . . A 5 G H2' . 30853 1 21 . 1 . 1 6 6 A H1' H 1 5.793 0.00 . 1 . . . . A 6 A H1' . 30853 1 22 . 1 . 1 6 6 A H3' H 1 4.422 0.00 . 4 . . . . A 6 A H3' . 30853 1 23 . 1 . 1 6 6 A H8 H 1 7.499 0.00 . 1 . . . . A 6 A H8 . 30853 1 24 . 1 . 1 6 6 A H2' H 1 4.628 0.00 . 1 . . . . A 6 A H2' . 30853 1 25 . 1 . 1 7 7 C H1' H 1 5.312 0.00 . 1 . . . . A 7 C H1' . 30853 1 26 . 1 . 1 7 7 C H5 H 1 5.264 0.00 . 1 . . . . A 7 C H5 . 30853 1 27 . 1 . 1 7 7 C H6 H 1 7.392 0.00 . 1 . . . . A 7 C H6 . 30853 1 28 . 1 . 1 7 7 C H2' H 1 4.883 0.00 . 1 . . . . A 7 C H2' . 30853 1 29 . 1 . 1 8 8 A H1' H 1 5.769 0.00 . 1 . . . . A 8 A H1' . 30853 1 30 . 1 . 1 8 8 A H3' H 1 4.768 0.00 . 4 . . . . A 8 A H3' . 30853 1 31 . 1 . 1 8 8 A H8 H 1 7.752 0.00 . 1 . . . . A 8 A H8 . 30853 1 32 . 1 . 1 8 8 A H2' H 1 4.885 0.00 . 1 . . . . A 8 A H2' . 30853 1 33 . 1 . 1 9 9 A H1' H 1 5.761 0.00 . 1 . . . . A 9 A H1' . 30853 1 34 . 1 . 1 9 9 A H8 H 1 8.072 0.01 . 1 . . . . A 9 A H8 . 30853 1 35 . 1 . 1 9 9 A H2' H 1 4.885 0.00 . 1 . . . . A 9 A H2' . 30853 1 36 . 1 . 1 10 10 G H1' H 1 5.763 0.00 . 1 . . . . A 10 G H1' . 30853 1 37 . 1 . 1 10 10 G H3' H 1 4.426 0.00 . 4 . . . . A 10 G H3' . 30853 1 38 . 1 . 1 10 10 G H8 H 1 7.770 0.21 . 1 . . . . A 10 G H8 . 30853 1 39 . 1 . 1 10 10 G H2' H 1 4.885 0.00 . 1 . . . . A 10 G H2' . 30853 1 40 . 1 . 1 11 11 A H1' H 1 5.761 0.00 . 1 . . . . A 11 A H1' . 30853 1 41 . 1 . 1 11 11 A H3' H 1 4.698 0.00 . 4 . . . . A 11 A H3' . 30853 1 42 . 1 . 1 11 11 A H4' H 1 4.189 0.00 . 4 . . . . A 11 A H4' . 30853 1 43 . 1 . 1 11 11 A H8 H 1 8.007 0.17 . 1 . . . . A 11 A H8 . 30853 1 44 . 1 . 1 11 11 A H2' H 1 4.795 0.00 . 1 . . . . A 11 A H2' . 30853 1 45 . 1 . 1 12 12 A H1' H 1 5.729 0.00 . 1 . . . . A 12 A H1' . 30853 1 46 . 1 . 1 12 12 A H3' H 1 4.413 0.00 . 4 . . . . A 12 A H3' . 30853 1 47 . 1 . 1 12 12 A H8 H 1 7.329 0.00 . 1 . . . . A 12 A H8 . 30853 1 48 . 1 . 1 12 12 A H2' H 1 4.351 0.06 . 1 . . . . A 12 A H2' . 30853 1 49 . 1 . 1 13 13 C H1' H 1 5.973 0.00 . 1 . . . . A 13 C H1' . 30853 1 50 . 1 . 1 13 13 C H3' H 1 4.400 0.00 . 4 . . . . A 13 C H3' . 30853 1 51 . 1 . 1 13 13 C H4' H 1 4.190 0.00 . 4 . . . . A 13 C H4' . 30853 1 52 . 1 . 1 13 13 C H5 H 1 5.619 0.30 . 1 . . . . A 13 C H5 . 30853 1 53 . 1 . 1 13 13 C H5' H 1 3.944 0.00 . 4 . . . . A 13 C H5' . 30853 1 54 . 1 . 1 13 13 C H6 H 1 7.767 0.24 . 1 . . . . A 13 C H6 . 30853 1 55 . 1 . 1 13 13 C H2' H 1 4.489 0.00 . 1 . . . . A 13 C H2' . 30853 1 56 . 1 . 1 14 14 A H1' H 1 5.666 0.00 . 1 . . . . A 14 A H1' . 30853 1 57 . 1 . 1 14 14 A H3' H 1 4.627 0.00 . 4 . . . . A 14 A H3' . 30853 1 58 . 1 . 1 14 14 A H8 H 1 8.256 0.00 . 1 . . . . A 14 A H8 . 30853 1 59 . 1 . 1 14 14 A H2' H 1 4.489 0.00 . 1 . . . . A 14 A H2' . 30853 1 60 . 1 . 1 15 15 G H1' H 1 5.758 0.00 . 1 . . . . A 15 G H1' . 30853 1 61 . 1 . 1 15 15 G H3' H 1 4.436 0.00 . 4 . . . . A 15 G H3' . 30853 1 62 . 1 . 1 15 15 G H4' H 1 4.491 0.00 . 4 . . . . A 15 G H4' . 30853 1 63 . 1 . 1 15 15 G H8 H 1 7.716 0.00 . 1 . . . . A 15 G H8 . 30853 1 64 . 1 . 1 15 15 G H2' H 1 4.495 0.00 . 1 . . . . A 15 G H2' . 30853 1 65 . 1 . 1 16 16 U H1' H 1 5.164 0.00 . 1 . . . . A 16 U H1' . 30853 1 66 . 1 . 1 16 16 U H3' H 1 4.311 0.00 . 4 . . . . A 16 U H3' . 30853 1 67 . 1 . 1 16 16 U H4' H 1 4.108 0.00 . 4 . . . . A 16 U H4' . 30853 1 68 . 1 . 1 16 16 U H5 H 1 5.638 0.00 . 1 . . . . A 16 U H5 . 30853 1 69 . 1 . 1 16 16 U H6 H 1 7.911 0.00 . 1 . . . . A 16 U H6 . 30853 1 70 . 1 . 1 16 16 U H2' H 1 4.175 0.00 . 1 . . . . A 16 U H2' . 30853 1 71 . 1 . 1 17 17 U H1' H 1 5.467 0.00 . 1 . . . . A 17 U H1' . 30853 1 72 . 1 . 1 17 17 U H5 H 1 5.466 0.00 . 1 . . . . A 17 U H5 . 30853 1 73 . 1 . 1 17 17 U H6 H 1 7.684 0.00 . 1 . . . . A 17 U H6 . 30853 1 74 . 1 . 1 17 17 U H2' H 1 4.411 0.00 . 1 . . . . A 17 U H2' . 30853 1 75 . 1 . 1 18 18 U H1' H 1 5.313 0.00 . 1 . . . . A 18 U H1' . 30853 1 76 . 1 . 1 18 18 U H3' H 1 4.424 0.00 . 4 . . . . A 18 U H3' . 30853 1 77 . 1 . 1 18 18 U H5 H 1 5.365 0.00 . 1 . . . . A 18 U H5 . 30853 1 78 . 1 . 1 18 18 U H6 H 1 7.468 0.00 . 1 . . . . A 18 U H6 . 30853 1 79 . 1 . 1 18 18 U H2' H 1 4.535 0.00 . 1 . . . . A 18 U H2' . 30853 1 80 . 1 . 1 19 19 C H1' H 1 5.425 0.00 . 1 . . . . A 19 C H1' . 30853 1 81 . 1 . 1 19 19 C H3' H 1 4.435 0.00 . 4 . . . . A 19 C H3' . 30853 1 82 . 1 . 1 19 19 C H5 H 1 5.752 0.00 . 1 . . . . A 19 C H5 . 30853 1 83 . 1 . 1 19 19 C H6 H 1 7.917 0.00 . 1 . . . . A 19 C H6 . 30853 1 84 . 1 . 1 19 19 C H2' H 1 4.293 0.00 . 1 . . . . A 19 C H2' . 30853 1 85 . 1 . 1 20 20 G H1' H 1 5.768 0.00 . 1 . . . . A 20 G H1' . 30853 1 86 . 1 . 1 20 20 G H8 H 1 7.751 0.00 . 1 . . . . A 20 G H8 . 30853 1 87 . 1 . 1 20 20 G H2' H 1 4.836 0.00 . 1 . . . . A 20 G H2' . 30853 1 88 . 1 . 1 21 21 A H1' H 1 5.598 0.00 . 1 . . . . A 21 A H1' . 30853 1 89 . 1 . 1 21 21 A H8 H 1 7.894 0.01 . 1 . . . . A 21 A H8 . 30853 1 90 . 1 . 1 21 21 A H2' H 1 4.590 0.00 . 1 . . . . A 21 A H2' . 30853 1 91 . 1 . 1 22 22 A H1' H 1 5.688 0.00 . 1 . . . . A 22 A H1' . 30853 1 92 . 1 . 1 22 22 A H8 H 1 7.256 0.00 . 1 . . . . A 22 A H8 . 30853 1 93 . 1 . 1 22 22 A H2' H 1 4.414 0.00 . 1 . . . . A 22 A H2' . 30853 1 94 . 1 . 1 23 23 U H1' H 1 5.873 0.00 . 1 . . . . A 23 U H1' . 30853 1 95 . 1 . 1 23 23 U H3' H 1 4.514 0.00 . 4 . . . . A 23 U H3' . 30853 1 96 . 1 . 1 23 23 U H5 H 1 5.791 0.00 . 1 . . . . A 23 U H5 . 30853 1 97 . 1 . 1 23 23 U H6 H 1 7.840 0.00 . 1 . . . . A 23 U H6 . 30853 1 98 . 1 . 1 23 23 U H2' H 1 4.541 0.00 . 1 . . . . A 23 U H2' . 30853 1 99 . 1 . 1 24 24 C H1' H 1 5.510 0.00 . 1 . . . . A 24 C H1' . 30853 1 100 . 1 . 1 24 24 C H3' H 1 4.396 0.00 . 4 . . . . A 24 C H3' . 30853 1 101 . 1 . 1 24 24 C H5 H 1 5.212 0.00 . 1 . . . . A 24 C H5 . 30853 1 102 . 1 . 1 24 24 C H6 H 1 7.630 0.00 . 1 . . . . A 24 C H6 . 30853 1 103 . 1 . 1 24 24 C H2' H 1 4.362 0.00 . 1 . . . . A 24 C H2' . 30853 1 104 . 1 . 1 25 25 G H1' H 1 5.896 0.00 . 1 . . . . A 25 G H1' . 30853 1 105 . 1 . 1 25 25 G H8 H 1 7.650 0.00 . 1 . . . . A 25 G H8 . 30853 1 106 . 1 . 1 25 25 G H2' H 1 4.428 0.00 . 1 . . . . A 25 G H2' . 30853 1 107 . 1 . 1 26 26 G H1' H 1 5.500 0.00 . 1 . . . . A 26 G H1' . 30853 1 108 . 1 . 1 26 26 G H21 H 1 7.627 0.00 . 2 . . . . A 26 G H6 . 30853 1 109 . 1 . 1 26 26 G H22 H 1 7.627 0.00 . 2 . . . . A 26 G H6 . 30853 1 110 . 1 . 1 26 26 G H8 H 1 7.537 0.00 . 1 . . . . A 26 G H8 . 30853 1 111 . 1 . 1 26 26 G H2' H 1 4.360 0.00 . 1 . . . . A 26 G H2' . 30853 1 112 . 1 . 1 27 27 C H1' H 1 5.733 0.00 . 1 . . . . A 27 C H1' . 30853 1 113 . 1 . 1 27 27 C H5 H 1 5.497 0.00 . 1 . . . . A 27 C H5 . 30853 1 114 . 1 . 1 27 27 C H6 H 1 7.631 0.00 . 1 . . . . A 27 C H6 . 30853 1 115 . 1 . 1 27 27 C H2' H 1 3.965 0.00 . 1 . . . . A 27 C H2' . 30853 1 116 . 1 . 1 28 28 C H1' H 1 5.733 0.00 . 1 . . . . A 28 C H1' . 30853 1 117 . 1 . 1 28 28 C H5 H 1 5.497 0.00 . 1 . . . . A 28 C H5 . 30853 1 118 . 1 . 1 28 28 C H6 H 1 7.630 0.00 . 1 . . . . A 28 C H6 . 30853 1 119 . 1 . 1 28 28 C H2' H 1 3.966 0.00 . 1 . . . . A 28 C H2' . 30853 1 stop_ save_