################################### # 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 15780 _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' . . . 15780 1 2 '2D DQF-COSY' . . . 15780 1 3 '2D 1H-1H TOCSY' . . . 15780 1 4 '2D 1H-13C HSQC' . . . 15780 1 5 '2D 1H-31P HSQC' . . . 15780 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 . 2 2 1 1 C H1' H 1 5.52 0.01 . 1 . . . . 1 C H1' . 15780 1 2 . 2 2 1 1 C H2' H 1 4.52 0.01 . 1 . . . . 1 C H2' . 15780 1 3 . 2 2 1 1 C H3' H 1 4.58 0.01 . 1 . . . . 1 C H3' . 15780 1 4 . 2 2 1 1 C H4' H 1 4.33 0.01 . 1 . . . . 1 C H4' . 15780 1 5 . 2 2 1 1 C H5 H 1 5.99 0.01 . 1 . . . . 1 C H5 . 15780 1 6 . 2 2 1 1 C H5' H 1 4.04 0.01 . 2 . . . . 1 C H5' . 15780 1 7 . 2 2 1 1 C H5'' H 1 3.94 0.01 . 2 . . . . 1 C H5'' . 15780 1 8 . 2 2 1 1 C H6 H 1 8.07 0.01 . 1 . . . . 1 C H6 . 15780 1 9 . 2 2 1 1 C H41 H 1 8.30 0.01 . 2 . . . . 1 C H41 . 15780 1 10 . 2 2 1 1 C H42 H 1 7.03 0.01 . 2 . . . . 1 C H42 . 15780 1 11 . 2 2 1 1 C C1' C 13 93.96 0.05 . 1 . . . . 1 C C1' . 15780 1 12 . 2 2 1 1 C C2' C 13 75.47 0.05 . 1 . . . . 1 C C2' . 15780 1 13 . 2 2 1 1 C C3' C 13 73.69 0.05 . 1 . . . . 1 C C3' . 15780 1 14 . 2 2 1 1 C C4' C 13 84.44 0.05 . 1 . . . . 1 C C4' . 15780 1 15 . 2 2 1 1 C C5 C 13 98.85 0.05 . 1 . . . . 1 C C5 . 15780 1 16 . 2 2 1 1 C C5' C 13 62.04 0.05 . 1 . . . . 1 C C5' . 15780 1 17 . 2 2 1 1 C C6 C 13 143.05 0.05 . 1 . . . . 1 C C6 . 15780 1 18 . 2 2 2 2 A H1' H 1 5.99 0.01 . 1 . . . . 2 A H1' . 15780 1 19 . 2 2 2 2 A H2 H 1 7.32 0.01 . 1 . . . . 2 A H2 . 15780 1 20 . 2 2 2 2 A H2' H 1 4.76 0.01 . 1 . . . . 2 A H2' . 15780 1 21 . 2 2 2 2 A H3' H 1 4.84 0.01 . 1 . . . . 2 A H3' . 15780 1 22 . 2 2 2 2 A H4' H 1 4.54 0.01 . 1 . . . . 2 A H4' . 15780 1 23 . 2 2 2 2 A H5' H 1 4.55 0.01 . 2 . . . . 2 A H5' . 15780 1 24 . 2 2 2 2 A H5'' H 1 4.25 0.01 . 2 . . . . 2 A H5'' . 15780 1 25 . 2 2 2 2 A H8 H 1 8.23 0.01 . 1 . . . . 2 A H8 . 15780 1 26 . 2 2 2 2 A C1' C 13 92.45 0.05 . 1 . . . . 2 A C1' . 15780 1 27 . 2 2 2 2 A C2 C 13 153.02 0.05 . 1 . . . . 2 A C2 . 15780 1 28 . 2 2 2 2 A C2' C 13 75.82 0.05 . 1 . . . . 2 A C2' . 15780 1 29 . 2 2 2 2 A C3' C 13 73.24 0.05 . 1 . . . . 2 A C3' . 15780 1 30 . 2 2 2 2 A C4' C 13 82.31 0.05 . 1 . . . . 2 A C4' . 15780 1 31 . 2 2 2 2 A C5' C 13 65.56 0.05 . 1 . . . . 2 A C5' . 15780 1 32 . 2 2 2 2 A C8 C 13 140.07 0.05 . 1 . . . . 2 A C8 . 15780 1 33 . 2 2 2 2 A P P 31 -3.89 0.01 . 1 . . . . 2 A P . 15780 1 34 . 2 2 3 3 G H1 H 1 13.51 0.01 . 1 . . . . 3 G H1 . 15780 1 35 . 2 2 3 3 G H1' H 1 5.63 0.01 . 1 . . . . 3 G H1' . 15780 1 36 . 2 2 3 3 G H2' H 1 4.48 0.01 . 1 . . . . 3 G H2' . 15780 1 37 . 2 2 3 3 G H3' H 1 4.41 0.01 . 1 . . . . 3 G H3' . 15780 1 38 . 2 2 3 3 G H4' H 1 4.48 0.01 . 1 . . . . 3 G H4' . 15780 1 39 . 2 2 3 3 G H5' H 1 4.47 0.01 . 2 . . . . 3 G H5' . 15780 1 40 . 2 2 3 3 G H5'' H 1 4.14 0.01 . 2 . . . . 3 G H5'' . 15780 1 41 . 2 2 3 3 G H8 H 1 7.30 0.01 . 1 . . . . 3 G H8 . 15780 1 42 . 2 2 3 3 G C1' C 13 92.63 0.05 . 1 . . . . 3 G C1' . 15780 1 43 . 2 2 3 3 G C2' C 13 75.42 0.10 . 1 . . . . 3 G C2' . 15780 1 44 . 2 2 3 3 G C3' C 13 73.10 0.05 . 1 . . . . 3 G C3' . 15780 1 45 . 2 2 3 3 G C4' C 13 82.12 0.05 . 1 . . . . 3 G C4' . 15780 1 46 . 2 2 3 3 G C5' C 13 66.17 0.05 . 1 . . . . 3 G C5' . 15780 1 47 . 2 2 3 3 G C8 C 13 135.69 0.05 . 1 . . . . 3 G C8 . 15780 1 48 . 2 2 3 3 G P P 31 -3.95 0.01 . 1 . . . . 3 G P . 15780 1 49 . 2 2 4 4 C H1' H 1 5.47 0.01 . 1 . . . . 4 C H1' . 15780 1 50 . 2 2 4 4 C H2' H 1 4.43 0.01 . 1 . . . . 4 C H2' . 15780 1 51 . 2 2 4 4 C H3' H 1 4.32 0.01 . 1 . . . . 4 C H3' . 15780 1 52 . 2 2 4 4 C H4' H 1 4.38 0.01 . 1 . . . . 4 C H4' . 15780 1 53 . 2 2 4 4 C H5 H 1 5.22 0.01 . 1 . . . . 4 C H5 . 15780 1 54 . 2 2 4 4 C H5' H 1 4.50 0.01 . 2 . . . . 4 C H5' . 15780 1 55 . 2 2 4 4 C H5'' H 1 4.05 0.01 . 2 . . . . 4 C H5'' . 15780 1 56 . 2 2 4 4 C H6 H 1 7.37 0.01 . 1 . . . . 4 C H6 . 15780 1 57 . 2 2 4 4 C H41 H 1 8.21 0.01 . 2 . . . . 4 C H41 . 15780 1 58 . 2 2 4 4 C H42 H 1 6.86 0.01 . 2 . . . . 4 C H42 . 15780 1 59 . 2 2 4 4 C C1' C 13 94.35 0.05 . 1 . . . . 4 C C1' . 15780 1 60 . 2 2 4 4 C C2' C 13 75.59 0.05 . 1 . . . . 4 C C2' . 15780 1 61 . 2 2 4 4 C C3' C 13 72.34 0.05 . 1 . . . . 4 C C3' . 15780 1 62 . 2 2 4 4 C C4' C 13 82.10 0.05 . 1 . . . . 4 C C4' . 15780 1 63 . 2 2 4 4 C C5 C 13 97.63 0.05 . 1 . . . . 4 C C5 . 15780 1 64 . 2 2 4 4 C C5' C 13 64.73 0.05 . 1 . . . . 4 C C5' . 15780 1 65 . 2 2 4 4 C C6 C 13 140.47 0.05 . 1 . . . . 4 C C6 . 15780 1 66 . 2 2 4 4 C P P 31 -4.28 0.01 . 1 . . . . 4 C P . 15780 1 67 . 2 2 5 5 C H1' H 1 5.51 0.01 . 1 . . . . 5 C H1' . 15780 1 68 . 2 2 5 5 C H2' H 1 4.57 0.01 . 1 . . . . 5 C H2' . 15780 1 69 . 2 2 5 5 C H3' H 1 4.58 0.01 . 1 . . . . 5 C H3' . 15780 1 70 . 2 2 5 5 C H4' H 1 4.37 0.01 . 1 . . . . 5 C H4' . 15780 1 71 . 2 2 5 5 C H5 H 1 5.62 0.01 . 1 . . . . 5 C H5 . 15780 1 72 . 2 2 5 5 C H5' H 1 4.49 0.01 . 2 . . . . 5 C H5' . 15780 1 73 . 2 2 5 5 C H5'' H 1 4.10 0.01 . 2 . . . . 5 C H5'' . 15780 1 74 . 2 2 5 5 C H6 H 1 7.86 0.01 . 1 . . . . 5 C H6 . 15780 1 75 . 2 2 5 5 C H41 H 1 8.39 0.01 . 2 . . . . 5 C H41 . 15780 1 76 . 2 2 5 5 C H42 H 1 6.88 0.01 . 2 . . . . 5 C H42 . 15780 1 77 . 2 2 5 5 C C1' C 13 93.69 0.05 . 1 . . . . 5 C C1' . 15780 1 78 . 2 2 5 5 C C2' C 13 75.40 0.05 . 1 . . . . 5 C C2' . 15780 1 79 . 2 2 5 5 C C3' C 13 72.40 0.05 . 1 . . . . 5 C C3' . 15780 1 80 . 2 2 5 5 C C4' C 13 81.87 0.05 . 1 . . . . 5 C C4' . 15780 1 81 . 2 2 5 5 C C5 C 13 98.43 0.05 . 1 . . . . 5 C C5 . 15780 1 82 . 2 2 5 5 C C5' C 13 64.39 0.05 . 1 . . . . 5 C C5' . 15780 1 83 . 2 2 5 5 C C6 C 13 140.98 0.05 . 1 . . . . 5 C C6 . 15780 1 84 . 2 2 5 5 C P P 31 -4.45 0.01 . 1 . . . . 5 C P . 15780 1 85 . 2 2 6 6 G H1 H 1 12.47 0.01 . 1 . . . . 6 G H1 . 15780 1 86 . 2 2 6 6 G H1' H 1 5.53 0.01 . 1 . . . . 6 G H1' . 15780 1 87 . 2 2 6 6 G H2' H 1 4.49 0.01 . 1 . . . . 6 G H2' . 15780 1 88 . 2 2 6 6 G H3' H 1 4.57 0.01 . 1 . . . . 6 G H3' . 15780 1 89 . 2 2 6 6 G H4' H 1 4.44 0.01 . 1 . . . . 6 G H4' . 15780 1 90 . 2 2 6 6 G H5' H 1 4.46 0.01 . 2 . . . . 6 G H5' . 15780 1 91 . 2 2 6 6 G H5'' H 1 4.12 0.01 . 2 . . . . 6 G H5'' . 15780 1 92 . 2 2 6 6 G H8 H 1 7.56 0.01 . 1 . . . . 6 G H8 . 15780 1 93 . 2 2 6 6 G C1' C 13 92.72 0.05 . 1 . . . . 6 G C1' . 15780 1 94 . 2 2 6 6 G C2' C 13 75.46 0.10 . 1 . . . . 6 G C2' . 15780 1 95 . 2 2 6 6 G C3' C 13 73.16 0.05 . 1 . . . . 6 G C3' . 15780 1 96 . 2 2 6 6 G C5' C 13 65.98 0.05 . 1 . . . . 6 G C5' . 15780 1 97 . 2 2 6 6 G C8 C 13 136.29 0.05 . 1 . . . . 6 G C8 . 15780 1 98 . 2 2 6 6 G P P 31 -3.89 0.01 . 1 . . . . 6 G P . 15780 1 99 . 2 2 7 7 A H1' H 1 5.91 0.01 . 1 . . . . 7 A H1' . 15780 1 100 . 2 2 7 7 A H2 H 1 7.86 0.01 . 1 . . . . 7 A H2 . 15780 1 101 . 2 2 7 7 A H2' H 1 4.40 0.01 . 1 . . . . 7 A H2' . 15780 1 102 . 2 2 7 7 A H3' H 1 4.62 0.01 . 1 . . . . 7 A H3' . 15780 1 103 . 2 2 7 7 A H4' H 1 4.44 0.01 . 1 . . . . 7 A H4' . 15780 1 104 . 2 2 7 7 A H5' H 1 4.57 0.01 . 2 . . . . 7 A H5' . 15780 1 105 . 2 2 7 7 A H5'' H 1 4.09 0.01 . 2 . . . . 7 A H5'' . 15780 1 106 . 2 2 7 7 A H8 H 1 7.83 0.01 . 1 . . . . 7 A H8 . 15780 1 107 . 2 2 7 7 A C1' C 13 93.07 0.05 . 1 . . . . 7 A C1' . 15780 1 108 . 2 2 7 7 A C2 C 13 154.29 0.05 . 1 . . . . 7 A C2 . 15780 1 109 . 2 2 7 7 A C2' C 13 75.72 0.05 . 1 . . . . 7 A C2' . 15780 1 110 . 2 2 7 7 A C3' C 13 72.37 0.05 . 1 . . . . 7 A C3' . 15780 1 111 . 2 2 7 7 A C5' C 13 64.62 0.05 . 1 . . . . 7 A C5' . 15780 1 112 . 2 2 7 7 A C8 C 13 139.37 0.05 . 1 . . . . 7 A C8 . 15780 1 113 . 2 2 7 7 A P P 31 -4.26 0.01 . 1 . . . . 7 A P . 15780 1 114 . 2 2 8 8 C H1' H 1 5.66 0.01 . 1 . . . . 8 C H1' . 15780 1 115 . 2 2 8 8 C H2' H 1 3.90 0.01 . 1 . . . . 8 C H2' . 15780 1 116 . 2 2 8 8 C H3' H 1 4.07 0.01 . 1 . . . . 8 C H3' . 15780 1 117 . 2 2 8 8 C H4' H 1 4.14 0.01 . 1 . . . . 8 C H4' . 15780 1 118 . 2 2 8 8 C H5 H 1 5.20 0.01 . 1 . . . . 8 C H5 . 15780 1 119 . 2 2 8 8 C H5' H 1 4.45 0.01 . 2 . . . . 8 C H5' . 15780 1 120 . 2 2 8 8 C H5'' H 1 3.99 0.01 . 2 . . . . 8 C H5'' . 15780 1 121 . 2 2 8 8 C H6 H 1 7.33 0.01 . 1 . . . . 8 C H6 . 15780 1 122 . 2 2 8 8 C H41 H 1 8.14 0.01 . 2 . . . . 8 C H41 . 15780 1 123 . 2 2 8 8 C H42 H 1 7.04 0.01 . 2 . . . . 8 C H42 . 15780 1 124 . 2 2 8 8 C C1' C 13 92.67 0.05 . 1 . . . . 8 C C1' . 15780 1 125 . 2 2 8 8 C C2' C 13 77.55 0.05 . 1 . . . . 8 C C2' . 15780 1 126 . 2 2 8 8 C C3' C 13 69.85 0.05 . 1 . . . . 8 C C3' . 15780 1 127 . 2 2 8 8 C C4' C 13 83.38 0.05 . 1 . . . . 8 C C4' . 15780 1 128 . 2 2 8 8 C C5 C 13 97.72 0.05 . 1 . . . . 8 C C5 . 15780 1 129 . 2 2 8 8 C C5' C 13 65.18 0.05 . 1 . . . . 8 C C5' . 15780 1 130 . 2 2 8 8 C C6 C 13 141.12 0.05 . 1 . . . . 8 C C6 . 15780 1 131 . 2 2 8 8 C P P 31 -4.16 0.01 . 1 . . . . 8 C P . 15780 1 stop_ save_