################################### # 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 27769 _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-1H NOESY' . . . 27769 1 3 '2D 1H-1H TOCSY' . . . 27769 1 4 '2D 1H-13C HSQC' . . . 27769 1 6 '2D 1H-31P COSY' . . . 27769 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.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 5.89 0.01 . 1 . . . . . 1 G H1' . 27769 1 2 . 1 1 1 1 G H2' H 1 4.82 0.01 . 1 . . . . . 1 G H2' . 27769 1 3 . 1 1 1 1 G H3' H 1 4.57 0.01 . 1 . . . . . 1 G H3' . 27769 1 4 . 1 1 1 1 G H4' H 1 4.45 0.01 . 1 . . . . . 1 G H4' . 27769 1 5 . 1 1 1 1 G H5' H 1 4.12 0.01 . 2 . . . . . 1 G H5' . 27769 1 6 . 1 1 1 1 G H5'' H 1 3.96 0.01 . 2 . . . . . 1 G H5'' . 27769 1 7 . 1 1 1 1 G H8 H 1 8.14 0.01 . 1 . . . . . 1 G H8 . 27769 1 8 . 1 1 1 1 G C8 C 13 138.64 0.2 . 1 . . . . . 1 G C8 . 27769 1 9 . 1 1 2 2 C H1' H 1 5.58 0.01 . 1 . . . . . 2 C H1' . 27769 1 10 . 1 1 2 2 C H2' H 1 4.45 0.01 . 1 . . . . . 2 C H2' . 27769 1 11 . 1 1 2 2 C H3' H 1 4.54 0.01 . 1 . . . . . 2 C H3' . 27769 1 12 . 1 1 2 2 C H4' H 1 4.49 0.01 . 1 . . . . . 2 C H4' . 27769 1 13 . 1 1 2 2 C H5 H 1 5.26 0.01 . 1 . . . . . 2 C H5 . 27769 1 14 . 1 1 2 2 C H5'' H 1 4.17 0.01 . 2 . . . . . 2 C H5'' . 27769 1 15 . 1 1 2 2 C H6 H 1 7.85 0.01 . 1 . . . . . 2 C H6 . 27769 1 16 . 1 1 2 2 C C5 C 13 96.83 0.2 . 1 . . . . . 2 C C5 . 27769 1 17 . 1 1 2 2 C C6 C 13 141.75 0.2 . 1 . . . . . 2 C C6 . 27769 1 18 . 1 1 2 2 C P P 31 -4.24 0.03 . 1 . . . . . 2 C P . 27769 1 19 . 1 1 3 3 U H1' H 1 5.53 0.01 . 1 . . . . . 3 U H1' . 27769 1 20 . 1 1 3 3 U H2' H 1 4.6 0.01 . 1 . . . . . 3 U H2' . 27769 1 21 . 1 1 3 3 U H3' H 1 4.64 0.01 . 1 . . . . . 3 U H3' . 27769 1 22 . 1 1 3 3 U H4' H 1 4.46 0.01 . 1 . . . . . 3 U H4' . 27769 1 23 . 1 1 3 3 U H5 H 1 5.51 0.01 . 1 . . . . . 3 U H5 . 27769 1 24 . 1 1 3 3 U H5'' H 1 4.15 0.01 . 2 . . . . . 3 U H5'' . 27769 1 25 . 1 1 3 3 U H6 H 1 7.9 0.01 . 1 . . . . . 3 U H6 . 27769 1 26 . 1 1 3 3 U C5 C 13 103.6 0.2 . 1 . . . . . 3 U C5 . 27769 1 27 . 1 1 3 3 U C6 C 13 141.76 0.2 . 1 . . . . . 3 U C6 . 27769 1 28 . 1 1 3 3 U P P 31 -3.94 0.03 . 1 . . . . . 3 U P . 27769 1 29 . 1 1 4 4 A H1' H 1 5.97 0.01 . 1 . . . . . 4 A H1' . 27769 1 30 . 1 1 4 4 A H2 H 1 7.04 0.01 . 1 . . . . . 4 A H2 . 27769 1 31 . 1 1 4 4 A H2' H 1 4.56 0.01 . 1 . . . . . 4 A H2' . 27769 1 32 . 1 1 4 4 A H3' H 1 4.65 0.01 . 1 . . . . . 4 A H3' . 27769 1 33 . 1 1 4 4 A H4' H 1 4.53 0.01 . 1 . . . . . 4 A H4' . 27769 1 34 . 1 1 4 4 A H5'' H 1 4.19 0.01 . 2 . . . . . 4 A H5'' . 27769 1 35 . 1 1 4 4 A H8 H 1 8.17 0.01 . 1 . . . . . 4 A H8 . 27769 1 36 . 1 1 4 4 A C2 C 13 153.26 0.2 . 1 . . . . . 4 A C2 . 27769 1 37 . 1 1 4 4 A C8 C 13 139.63 0.2 . 1 . . . . . 4 A C8 . 27769 1 38 . 1 1 4 4 A P P 31 -3.84 0.03 . 1 . . . . . 4 A P . 27769 1 39 . 1 1 5 5 C H1' H 1 5.27 0.01 . 1 . . . . . 5 C H1' . 27769 1 40 . 1 1 5 5 C H2' H 1 4.05 0.01 . 1 . . . . . 5 C H2' . 27769 1 41 . 1 1 5 5 C H3' H 1 4.31 0.01 . 1 . . . . . 5 C H3' . 27769 1 42 . 1 1 5 5 C H4' H 1 4.36 0.01 . 1 . . . . . 5 C H4' . 27769 1 43 . 1 1 5 5 C H5 H 1 5.23 0.01 . 1 . . . . . 5 C H5 . 27769 1 44 . 1 1 5 5 C H5'' H 1 4.03 0.01 . 2 . . . . . 5 C H5'' . 27769 1 45 . 1 1 5 5 C H6 H 1 7.43 0.01 . 1 . . . . . 5 C H6 . 27769 1 46 . 1 1 5 5 C C5 C 13 97.09 0.2 . 1 . . . . . 5 C C5 . 27769 1 47 . 1 1 5 5 C C6 C 13 140.85 0.2 . 1 . . . . . 5 C C6 . 27769 1 48 . 1 1 5 5 C P P 31 -4.07 0.03 . 1 . . . . . 5 C P . 27769 1 49 . 1 1 6 6 U H1' H 1 5.76 0.01 . 1 . . . . . 6 U H1' . 27769 1 50 . 1 1 6 6 U H2' H 1 4.28 0.01 . 1 . . . . . 6 U H2' . 27769 1 51 . 1 1 6 6 U H3' H 1 4.6 0.01 . 1 . . . . . 6 U H3' . 27769 1 52 . 1 1 6 6 U H4' H 1 4.24 0.01 . 1 . . . . . 6 U H4' . 27769 1 53 . 1 1 6 6 U H5 H 1 5.31 0.01 . 1 . . . . . 6 U H5 . 27769 1 54 . 1 1 6 6 U H5' H 1 4.27 0.01 . 2 . . . . . 6 U H5' . 27769 1 55 . 1 1 6 6 U H5'' H 1 4.01 0.01 . 2 . . . . . 6 U H5'' . 27769 1 56 . 1 1 6 6 U H6 H 1 7.64 0.01 . 1 . . . . . 6 U H6 . 27769 1 57 . 1 1 6 6 U C5 C 13 104.5 0.2 . 1 . . . . . 6 U C5 . 27769 1 58 . 1 1 6 6 U C6 C 13 142.44 0.2 . 1 . . . . . 6 U C6 . 27769 1 59 . 1 1 6 6 U P P 31 -4.39 0.03 . 1 . . . . . 6 U P . 27769 1 60 . 1 1 7 7 G H1' H 1 5.84 0.01 . 1 . . . . . 7 G H1' . 27769 1 61 . 1 1 7 7 G H2' H 1 4.69 0.01 . 1 . . . . . 7 G H2' . 27769 1 62 . 1 1 7 7 G H3' H 1 5.02 0.01 . 1 . . . . . 7 G H3' . 27769 1 63 . 1 1 7 7 G H4' H 1 4.48 0.01 . 1 . . . . . 7 G H4' . 27769 1 64 . 1 1 7 7 G H5' H 1 4.33 0.01 . 2 . . . . . 7 G H5' . 27769 1 65 . 1 1 7 7 G H5'' H 1 4.19 0.01 . 2 . . . . . 7 G H5'' . 27769 1 66 . 1 1 7 7 G H8 H 1 7.89 0.01 . 1 . . . . . 7 G H8 . 27769 1 67 . 1 1 7 7 G C8 C 13 140.07 0.2 . 1 . . . . . 7 G C8 . 27769 1 68 . 1 1 7 7 G P P 31 -3.25 0.03 . 1 . . . . . 7 G P . 27769 1 69 . 1 1 8 8 A H1' H 1 5.97 0.01 . 1 . . . . . 8 A H1' . 27769 1 70 . 1 1 8 8 A H2 H 1 7.62 0.01 . 1 . . . . . 8 A H2 . 27769 1 71 . 1 1 8 8 A H2' H 1 4.68 0.01 . 1 . . . . . 8 A H2' . 27769 1 72 . 1 1 8 8 A H3' H 1 4.62 0.01 . 1 . . . . . 8 A H3' . 27769 1 73 . 1 1 8 8 A H4' H 1 4.58 0.01 . 1 . . . . . 8 A H4' . 27769 1 74 . 1 1 8 8 A H5' H 1 4.32 0.01 . 2 . . . . . 8 A H5' . 27769 1 75 . 1 1 8 8 A H5'' H 1 4.42 0.01 . 2 . . . . . 8 A H5'' . 27769 1 76 . 1 1 8 8 A H8 H 1 8.29 0.01 . 1 . . . . . 8 A H8 . 27769 1 77 . 1 1 8 8 A C2 C 13 153.86 0.2 . 1 . . . . . 8 A C2 . 27769 1 78 . 1 1 8 8 A C8 C 13 141.18 0.2 . 1 . . . . . 8 A C8 . 27769 1 79 . 1 1 8 8 A P P 31 -3.6 0.03 . 1 . . . . . 8 A P . 27769 1 80 . 1 1 9 9 C H1' H 1 5.49 0.01 . 1 . . . . . 9 C H1' . 27769 1 81 . 1 1 9 9 C H2' H 1 4.38 0.01 . 1 . . . . . 9 C H2' . 27769 1 82 . 1 1 9 9 C H3' H 1 4.42 0.01 . 1 . . . . . 9 C H3' . 27769 1 83 . 1 1 9 9 C H4' H 1 4.43 0.01 . 1 . . . . . 9 C H4' . 27769 1 84 . 1 1 9 9 C H5 H 1 5.14 0.01 . 1 . . . . . 9 C H5 . 27769 1 85 . 1 1 9 9 C H5'' H 1 4.15 0.01 . 2 . . . . . 9 C H5'' . 27769 1 86 . 1 1 9 9 C H6 H 1 7.47 0.01 . 1 . . . . . 9 C H6 . 27769 1 87 . 1 1 9 9 C C5 C 13 97.64 0.2 . 1 . . . . . 9 C C5 . 27769 1 88 . 1 1 9 9 C C6 C 13 140.9 0.2 . 1 . . . . . 9 C C6 . 27769 1 89 . 1 1 9 9 C P P 31 -3.88 0.03 . 1 . . . . . 9 C P . 27769 1 90 . 1 1 10 10 G H1' H 1 5.69 0.01 . 1 . . . . . 10 G H1' . 27769 1 91 . 1 1 10 10 G H2' H 1 4.5 0.01 . 1 . . . . . 10 G H2' . 27769 1 92 . 1 1 10 10 G H3' H 1 4.54 0.01 . 1 . . . . . 10 G H3' . 27769 1 93 . 1 1 10 10 G H4' H 1 4.41 0.01 . 1 . . . . . 10 G H4' . 27769 1 94 . 1 1 10 10 G H5' H 1 4.43 0.01 . 2 . . . . . 10 G H5' . 27769 1 95 . 1 1 10 10 G H5'' H 1 4.1 0.01 . 2 . . . . . 10 G H5'' . 27769 1 96 . 1 1 10 10 G H8 H 1 7.49 0.01 . 1 . . . . . 10 G H8 . 27769 1 97 . 1 1 10 10 G C8 C 13 136.46 0.2 . 1 . . . . . 10 G C8 . 27769 1 98 . 1 1 10 10 G P P 31 -3.76 0.03 . 1 . . . . . 10 G P . 27769 1 99 . 1 1 11 11 A H1' H 1 5.97 0.01 . 1 . . . . . 11 A H1' . 27769 1 100 . 1 1 11 11 A H2 H 1 7.86 0.01 . 1 . . . . . 11 A H2 . 27769 1 101 . 1 1 11 11 A H2' H 1 4.13 0.01 . 1 . . . . . 11 A H2' . 27769 1 102 . 1 1 11 11 A H3' H 1 4.28 0.01 . 1 . . . . . 11 A H3' . 27769 1 103 . 1 1 11 11 A H4' H 1 4.26 0.01 . 1 . . . . . 11 A H4' . 27769 1 104 . 1 1 11 11 A H5'' H 1 4.06 0.01 . 2 . . . . . 11 A H5'' . 27769 1 105 . 1 1 11 11 A H8 H 1 7.87 0.01 . 1 . . . . . 11 A H8 . 27769 1 106 . 1 1 11 11 A C2 C 13 155.06 0.2 . 1 . . . . . 11 A C2 . 27769 1 107 . 1 1 11 11 A C8 C 13 140.28 0.2 . 1 . . . . . 11 A C8 . 27769 1 108 . 1 1 11 11 A P P 31 -3.85 0.03 . 1 . . . . . 11 A P . 27769 1 109 . 2 2 1 1 C H1' H 1 5.65 0.01 . 1 . . . . . 33 C H1' . 27769 1 110 . 2 2 1 1 C H2' H 1 4.67 0.01 . 1 . . . . . 33 C H2' . 27769 1 111 . 2 2 1 1 C H3' H 1 4.53 0.01 . 1 . . . . . 33 C H3' . 27769 1 112 . 2 2 1 1 C H4' H 1 4.38 0.01 . 1 . . . . . 33 C H4' . 27769 1 113 . 2 2 1 1 C H5 H 1 5.99 0.01 . 1 . . . . . 33 C H5 . 27769 1 114 . 2 2 1 1 C H5' H 1 4.08 0.01 . 2 . . . . . 33 C H5' . 27769 1 115 . 2 2 1 1 C H5'' H 1 3.96 0.01 . 2 . . . . . 33 C H5'' . 27769 1 116 . 2 2 1 1 C H6 H 1 8.08 0.01 . 1 . . . . . 33 C H6 . 27769 1 117 . 2 2 1 1 C C5 C 13 98.86 0.2 . 1 . . . . . 33 C C5 . 27769 1 118 . 2 2 1 1 C C6 C 13 142.52 0.2 . 1 . . . . . 33 C C6 . 27769 1 119 . 2 2 2 2 G H1' H 1 5.75 0.01 . 1 . . . . . 34 G H1' . 27769 1 120 . 2 2 2 2 G H2' H 1 4.57 0.01 . 1 . . . . . 34 G H2' . 27769 1 121 . 2 2 2 2 G H3' H 1 4.57 0.01 . 1 . . . . . 34 G H3' . 27769 1 122 . 2 2 2 2 G H4' H 1 4.5 0.01 . 1 . . . . . 34 G H4' . 27769 1 123 . 2 2 2 2 G H5'' H 1 4.18 0.01 . 2 . . . . . 34 G H5'' . 27769 1 124 . 2 2 2 2 G H8 H 1 7.67 0.01 . 1 . . . . . 34 G H8 . 27769 1 125 . 2 2 2 2 G C8 C 13 136.48 0.2 . 1 . . . . . 34 G C8 . 27769 1 126 . 2 2 2 2 G P P 31 -3.6 0.03 . 1 . . . . . 34 G P . 27769 1 127 . 2 2 3 3 U H1' H 1 5.51 0.01 . 1 . . . . . 35 U H1' . 27769 1 128 . 2 2 3 3 U H2' H 1 4.47 0.01 . 1 . . . . . 35 U H2' . 27769 1 129 . 2 2 3 3 U H3' H 1 4.53 0.01 . 1 . . . . . 35 U H3' . 27769 1 130 . 2 2 3 3 U H4' H 1 4.44 0.01 . 1 . . . . . 35 U H4' . 27769 1 131 . 2 2 3 3 U H5 H 1 5.22 0.01 . 1 . . . . . 35 U H5 . 27769 1 132 . 2 2 3 3 U H5' H 1 4.52 0.01 . 2 . . . . . 35 U H5' . 27769 1 133 . 2 2 3 3 U H5'' H 1 4.13 0.01 . 2 . . . . . 35 U H5'' . 27769 1 134 . 2 2 3 3 U H6 H 1 7.56 0.01 . 1 . . . . . 35 U H6 . 27769 1 135 . 2 2 3 3 U C5 C 13 103.4 0.2 . 1 . . . . . 35 U C5 . 27769 1 136 . 2 2 3 3 U C6 C 13 141.01 0.2 . 1 . . . . . 35 U C6 . 27769 1 137 . 2 2 3 3 U P P 31 -3.52 0.03 . 1 . . . . . 35 U P . 27769 1 138 . 2 2 4 4 A H1' H 1 5.89 0.01 . 1 . . . . . 36 A H1' . 27769 1 139 . 2 2 4 4 A H2 H 1 7.03 0.01 . 1 . . . . . 36 A H2 . 27769 1 140 . 2 2 4 4 A H2' H 1 4.74 0.01 . 1 . . . . . 36 A H2' . 27769 1 141 . 2 2 4 4 A H3' H 1 4.69 0.01 . 1 . . . . . 36 A H3' . 27769 1 142 . 2 2 4 4 A H4' H 1 4.5 0.01 . 1 . . . . . 36 A H4' . 27769 1 143 . 2 2 4 4 A H8 H 1 8.22 0.01 . 1 . . . . . 36 A H8 . 27769 1 144 . 2 2 4 4 A C2 C 13 153.16 0.2 . 1 . . . . . 36 A C2 . 27769 1 145 . 2 2 4 4 A C8 C 13 140.05 0.2 . 1 . . . . . 36 A C8 . 27769 1 146 . 2 2 4 4 A P P 31 -3.59 0.03 . 1 . . . . . 36 A P . 27769 1 147 . 2 2 5 5 G H1' H 1 5.34 0.01 . 1 . . . . . 37 G H1' . 27769 1 148 . 2 2 5 5 G H2' H 1 4.3 0.01 . 1 . . . . . 37 G H2' . 27769 1 149 . 2 2 5 5 G H3' H 1 4.32 0.01 . 1 . . . . . 37 G H3' . 27769 1 150 . 2 2 5 5 G H4' H 1 4.42 0.01 . 1 . . . . . 37 G H4' . 27769 1 151 . 2 2 5 5 G H5'' H 1 4.07 0.01 . 2 . . . . . 37 G H5'' . 27769 1 152 . 2 2 5 5 G H8 H 1 7.17 0.01 . 1 . . . . . 37 G H8 . 27769 1 153 . 2 2 5 5 G C8 C 13 135.81 0.2 . 1 . . . . . 37 G C8 . 27769 1 154 . 2 2 5 5 G P P 31 -3.76 0.03 . 1 . . . . . 37 G P . 27769 1 155 . 2 2 6 6 U H1' H 1 5.48 0.01 . 1 . . . . . 38 U H1' . 27769 1 156 . 2 2 6 6 U H2' H 1 4.45 0.01 . 1 . . . . . 38 U H2' . 27769 1 157 . 2 2 6 6 U H3' H 1 4.57 0.01 . 1 . . . . . 38 U H3' . 27769 1 158 . 2 2 6 6 U H4' H 1 4.39 0.01 . 1 . . . . . 38 U H4' . 27769 1 159 . 2 2 6 6 U H5 H 1 5.07 0.01 . 1 . . . . . 38 U H5 . 27769 1 160 . 2 2 6 6 U H5' H 1 4.52 0.01 . 2 . . . . . 38 U H5' . 27769 1 161 . 2 2 6 6 U H5'' H 1 4.07 0.01 . 2 . . . . . 38 U H5'' . 27769 1 162 . 2 2 6 6 U H6 H 1 7.68 0.01 . 1 . . . . . 38 U H6 . 27769 1 163 . 2 2 6 6 U C5 C 13 102.8 0.2 . 1 . . . . . 38 U C5 . 27769 1 164 . 2 2 6 6 U C6 C 13 141.22 0.2 . 1 . . . . . 38 U C6 . 27769 1 165 . 2 2 6 6 U P P 31 -4.45 0.03 . 1 . . . . . 38 U P . 27769 1 166 . 2 2 7 7 A H1' H 1 5.98 0.01 . 1 . . . . . 39 A H1' . 27769 1 167 . 2 2 7 7 A H2 H 1 6.79 0.01 . 1 . . . . . 39 A H2 . 27769 1 168 . 2 2 7 7 A H2' H 1 4.62 0.01 . 1 . . . . . 39 A H2' . 27769 1 169 . 2 2 7 7 A H3' H 1 4.73 0.01 . 1 . . . . . 39 A H3' . 27769 1 170 . 2 2 7 7 A H4' H 1 4.51 0.01 . 1 . . . . . 39 A H4' . 27769 1 171 . 2 2 7 7 A H5'' H 1 4.16 0.01 . 2 . . . . . 39 A H5'' . 27769 1 172 . 2 2 7 7 A H8 H 1 8.07 0.01 . 1 . . . . . 39 A H8 . 27769 1 173 . 2 2 7 7 A C2 C 13 152.66 0.2 . 1 . . . . . 39 A C2 . 27769 1 174 . 2 2 7 7 A C8 C 13 139.58 0.2 . 1 . . . . . 39 A C8 . 27769 1 175 . 2 2 7 7 A P P 31 -3.71 0.03 . 1 . . . . . 39 A P . 27769 1 176 . 2 2 8 8 G H1' H 1 5.59 0.01 . 1 . . . . . 40 G H1' . 27769 1 177 . 2 2 8 8 G H2' H 1 4.38 0.01 . 1 . . . . . 40 G H2' . 27769 1 178 . 2 2 8 8 G H3' H 1 4.39 0.01 . 1 . . . . . 40 G H3' . 27769 1 179 . 2 2 8 8 G H4' H 1 4.43 0.01 . 1 . . . . . 40 G H4' . 27769 1 180 . 2 2 8 8 G H5' H 1 4.46 0.01 . 2 . . . . . 40 G H5' . 27769 1 181 . 2 2 8 8 G H5'' H 1 4.09 0.01 . 2 . . . . . 40 G H5'' . 27769 1 182 . 2 2 8 8 G H8 H 1 7.3 0.01 . 1 . . . . . 40 G H8 . 27769 1 183 . 2 2 8 8 G C8 C 13 135.67 0.2 . 1 . . . . . 40 G C8 . 27769 1 184 . 2 2 8 8 G P P 31 -3.87 0.03 . 1 . . . . . 40 G P . 27769 1 185 . 2 2 9 9 C H1' H 1 5.42 0.01 . 1 . . . . . 41 C H1' . 27769 1 186 . 2 2 9 9 C H2' H 1 4.36 0.01 . 1 . . . . . 41 C H2' . 27769 1 187 . 2 2 9 9 C H3' H 1 4.36 0.01 . 1 . . . . . 41 C H3' . 27769 1 188 . 2 2 9 9 C H4' H 1 4.38 0.01 . 1 . . . . . 41 C H4' . 27769 1 189 . 2 2 9 9 C H5 H 1 5.09 0.01 . 1 . . . . . 41 C H5 . 27769 1 190 . 2 2 9 9 C H5' H 1 4.48 0.01 . 2 . . . . . 41 C H5' . 27769 1 191 . 2 2 9 9 C H5'' H 1 4.03 0.01 . 2 . . . . . 41 C H5'' . 27769 1 192 . 2 2 9 9 C H6 H 1 7.37 0.01 . 1 . . . . . 41 C H6 . 27769 1 193 . 2 2 9 9 C C5 C 13 97.4 0.2 . 1 . . . . . 41 C C5 . 27769 1 194 . 2 2 9 9 C C6 C 13 139.91 0.2 . 1 . . . . . 41 C C6 . 27769 1 195 . 2 2 9 9 C P P 31 -4.13 0.03 . 1 . . . . . 41 C P . 27769 1 196 . 2 2 10 10 A H1' H 1 6.01 0.01 . 1 . . . . . 42 A H1' . 27769 1 197 . 2 2 10 10 A H2 H 1 7.45 0.01 . 1 . . . . . 42 A H2 . 27769 1 198 . 2 2 10 10 A H2' H 1 4.05 0.01 . 1 . . . . . 42 A H2' . 27769 1 199 . 2 2 10 10 A H3' H 1 4.3 0.01 . 1 . . . . . 42 A H3' . 27769 1 200 . 2 2 10 10 A H4' H 1 4.23 0.01 . 1 . . . . . 42 A H4' . 27769 1 201 . 2 2 10 10 A H5'' H 1 4.03 0.01 . 2 . . . . . 42 A H5'' . 27769 1 202 . 2 2 10 10 A H8 H 1 8.03 0.01 . 1 . . . . . 42 A H8 . 27769 1 203 . 2 2 10 10 A C2 C 13 154.46 0.2 . 1 . . . . . 42 A C2 . 27769 1 204 . 2 2 10 10 A C8 C 13 140.13 0.2 . 1 . . . . . 42 A C8 . 27769 1 205 . 2 2 10 10 A P P 31 -3.72 0.03 . 1 . . . . . 42 A P . 27769 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27769 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D 1H-1H NOESY' . . . 27769 2 5 '2D 1H-13C HSQC' . . . 27769 2 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.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 12.71 0.02 . 1 . . . . . 1 G H1 . 27769 2 2 . 1 1 1 1 G H21 H 1 6.33 0.05 . 2 . . . . . 1 G H21 . 27769 2 3 . 1 1 1 1 G H22 H 1 8.40 0.05 . 2 . . . . . 1 G H22 . 27769 2 4 . 1 1 2 2 C H41 H 1 8.62 0.05 . 2 . . . . . 2 C H41 . 27769 2 5 . 1 1 2 2 C H42 H 1 6.86 0.05 . 2 . . . . . 2 C H42 . 27769 2 6 . 1 1 3 3 U H3 H 1 13.29 0.02 . 1 . . . . . 3 U H3 . 27769 2 7 . 1 1 4 4 A H61 H 1 7.87 0.05 . 2 . . . . . 4 A H61 . 27769 2 8 . 1 1 4 4 A H62 H 1 6.48 0.05 . 2 . . . . . 4 A H62 . 27769 2 9 . 1 1 5 5 C H41 H 1 8.08 0.05 . 2 . . . . . 5 C H41 . 27769 2 10 . 1 1 5 5 C H42 H 1 7.13 0.05 . 2 . . . . . 5 C H42 . 27769 2 11 . 1 1 6 6 U H3 H 1 13.33 0.1 . 1 . . . . . 6 U H3 . 27769 2 12 . 1 1 7 7 G H1 H 1 10.49 0.1 . 1 . . . . . 7 G H1 . 27769 2 13 . 1 1 9 9 C H41 H 1 8.08 0.05 . 2 . . . . . 9 C H41 . 27769 2 14 . 1 1 9 9 C H42 H 1 6.69 0.05 . 2 . . . . . 9 C H42 . 27769 2 15 . 1 1 10 10 G H1 H 1 12.35 0.02 . 1 . . . . . 10 G H1 . 27769 2 16 . 2 2 1 1 C H41 H 1 8.38 0.05 . 2 . . . . . 33 C H41 . 27769 2 17 . 2 2 1 1 C H42 H 1 6.87 0.05 . 2 . . . . . 33 C H42 . 27769 2 18 . 2 2 2 2 G H1 H 1 12.90 0.02 . 1 . . . . . 34 G H1 . 27769 2 19 . 2 2 2 2 G H21 H 1 5.96 0.05 . 2 . . . . . 34 G H21 . 27769 2 20 . 2 2 2 2 G H22 H 1 8.18 0.05 . 2 . . . . . 34 G H22 . 27769 2 21 . 2 2 3 3 U H3 H 1 13.38 0.1 . 1 . . . . . 35 U H3 . 27769 2 22 . 2 2 5 5 G H1 H 1 13.38 0.02 . 1 . . . . . 37 G H1 . 27769 2 23 . 2 2 5 5 G H21 H 1 6.20 0.05 . 2 . . . . . 37 G H21 . 27769 2 24 . 2 2 5 5 G H22 H 1 8.40 0.05 . 2 . . . . . 37 G H22 . 27769 2 25 . 2 2 6 6 U H3 H 1 13.53 0.02 . 1 . . . . . 38 U H3 . 27769 2 26 . 2 2 7 7 A H61 H 1 7.82 0.05 . 2 . . . . . 39 A H61 . 27769 2 27 . 2 2 7 7 A H62 H 1 6.35 0.05 . 2 . . . . . 39 A H62 . 27769 2 28 . 2 2 8 8 G H1 H 1 13.44 0.02 . 1 . . . . . 40 G H1 . 27769 2 29 . 2 2 8 8 G H21 H 1 6.15 0.05 . 2 . . . . . 40 G H21 . 27769 2 30 . 2 2 8 8 G H22 H 1 8.52 0.05 . 2 . . . . . 40 G H22 . 27769 2 31 . 2 2 9 9 C H41 H 1 8.12 0.05 . 2 . . . . . 41 C H41 . 27769 2 32 . 2 2 9 9 C H42 H 1 6.93 0.05 . 2 . . . . . 41 C H42 . 27769 2 stop_ save_