################################### # 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 18240 _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' . . . 18240 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 . 1 1 1 1 G H1 H 1 12.50 0.01 . . . . . A 1 G H1 . 18240 1 2 . 1 1 1 1 G H1' H 1 5.75 0.01 . . . . . A 1 G H1' . 18240 1 3 . 1 1 1 1 G H2' H 1 4.86 0.01 . . . . . A 1 G H2' . 18240 1 4 . 1 1 1 1 G H3' H 1 4.67 0.01 . . . . . A 1 G H3' . 18240 1 5 . 1 1 1 1 G H4' H 1 4.40 0.01 . . . . . A 1 G H4' . 18240 1 6 . 1 1 1 1 G H8 H 1 8.08 0.01 . . . . . A 1 G H8 . 18240 1 7 . 1 1 2 2 A H1' H 1 6.18 0.01 . . . . . A 2 A H1' . 18240 1 8 . 1 1 2 2 A H2 H 1 7.63 0.01 . . . . . A 2 A H2 . 18240 1 9 . 1 1 2 2 A H2' H 1 4.78 0.01 . . . . . A 2 A H2' . 18240 1 10 . 1 1 2 2 A H3' H 1 4.79 0.01 . . . . . A 2 A H3' . 18240 1 11 . 1 1 2 2 A H4' H 1 4.56 0.01 . . . . . A 2 A H4' . 18240 1 12 . 1 1 2 2 A H8 H 1 8.15 0.01 . . . . . A 2 A H8 . 18240 1 13 . 1 1 2 2 A P P 31 -3.98 0.01 . . . . . A 2 A P . 18240 1 14 . 1 1 3 3 G H1 H 1 10.93 0.01 . . . . . A 3 G H1 . 18240 1 15 . 1 1 3 3 G H1' H 1 5.64 0.01 . . . . . A 3 G H1' . 18240 1 16 . 1 1 3 3 G H2' H 1 4.68 0.01 . . . . . A 3 G H2' . 18240 1 17 . 1 1 3 3 G H3' H 1 4.23 0.01 . . . . . A 3 G H3' . 18240 1 18 . 1 1 3 3 G H4' H 1 4.53 0.01 . . . . . A 3 G H4' . 18240 1 19 . 1 1 3 3 G H8 H 1 6.97 0.01 . . . . . A 3 G H8 . 18240 1 20 . 1 1 3 3 G P P 31 -4.24 0.01 . . . . . A 3 G P . 18240 1 21 . 1 1 4 4 G H1 H 1 12.59 0.01 . . . . . A 4 G H1 . 18240 1 22 . 1 1 4 4 G H1' H 1 5.70 0.01 . . . . . A 4 G H1' . 18240 1 23 . 1 1 4 4 G H2' H 1 4.54 0.01 . . . . . A 4 G H2' . 18240 1 24 . 1 1 4 4 G H3' H 1 4.56 0.01 . . . . . A 4 G H3' . 18240 1 25 . 1 1 4 4 G H4' H 1 4.47 0.01 . . . . . A 4 G H4' . 18240 1 26 . 1 1 4 4 G H8 H 1 7.15 0.01 . . . . . A 4 G H8 . 18240 1 27 . 1 1 4 4 G H21 H 1 8.15 0.01 . . . . . A 4 G H21 . 18240 1 28 . 1 1 4 4 G H22 H 1 6.35 0.01 . . . . . A 4 G H22 . 18240 1 29 . 1 1 4 4 G P P 31 -3.83 0.01 . . . . . A 4 G P . 18240 1 30 . 1 1 5 5 A H1' H 1 5.98 0.01 . . . . . A 5 A H1' . 18240 1 31 . 1 1 5 5 A H2 H 1 7.83 0.01 . . . . . A 5 A H2 . 18240 1 32 . 1 1 5 5 A H2' H 1 4.45 0.01 . . . . . A 5 A H2' . 18240 1 33 . 1 1 5 5 A H3' H 1 4.64 0.01 . . . . . A 5 A H3' . 18240 1 34 . 1 1 5 5 A H4' H 1 4.46 0.01 . . . . . A 5 A H4' . 18240 1 35 . 1 1 5 5 A H8 H 1 7.77 0.01 . . . . . A 5 A H8 . 18240 1 36 . 1 1 5 5 A P P 31 -3.66 0.01 . . . . . A 5 A P . 18240 1 37 . 1 1 6 6 C H1' H 1 5.54 0.01 . . . . . A 6 C H1' . 18240 1 38 . 1 1 6 6 C H2' H 1 4.24 0.01 . . . . . A 6 C H2' . 18240 1 39 . 1 1 6 6 C H3' H 1 4.39 0.01 . . . . . A 6 C H3' . 18240 1 40 . 1 1 6 6 C H4' H 1 4.35 0.01 . . . . . A 6 C H4' . 18240 1 41 . 1 1 6 6 C H5 H 1 5.04 0.01 . . . . . A 6 C H5 . 18240 1 42 . 1 1 6 6 C H6 H 1 7.18 0.01 . . . . . A 6 C H6 . 18240 1 43 . 1 1 6 6 C H41 H 1 7.95 0.01 . . . . . A 6 C H41 . 18240 1 44 . 1 1 6 6 C H42 H 1 6.75 0.01 . . . . . A 6 C H42 . 18240 1 45 . 1 1 6 6 C P P 31 -3.89 0.01 . . . . . A 6 C P . 18240 1 46 . 1 1 7 7 A H1' H 1 6.10 0.01 . . . . . A 7 A H1' . 18240 1 47 . 1 1 7 7 A H2 H 1 8.00 0.01 . . . . . A 7 A H2 . 18240 1 48 . 1 1 7 7 A H2' H 1 4.72 0.01 . . . . . A 7 A H2' . 18240 1 49 . 1 1 7 7 A H3' H 1 4.58 0.01 . . . . . A 7 A H3' . 18240 1 50 . 1 1 7 7 A H4' H 1 4.52 0.01 . . . . . A 7 A H4' . 18240 1 51 . 1 1 7 7 A H8 H 1 8.42 0.01 . . . . . A 7 A H8 . 18240 1 52 . 1 1 7 7 A P P 31 -3.74 0.01 . . . . . A 7 A P . 18240 1 53 . 1 1 8 8 U H1' H 1 5.44 0.01 . . . . . A 8 U H1' . 18240 1 54 . 1 1 8 8 U H2' H 1 4.01 0.01 . . . . . A 8 U H2' . 18240 1 55 . 1 1 8 8 U H3' H 1 4.44 0.01 . . . . . A 8 U H3' . 18240 1 56 . 1 1 8 8 U H4' H 1 3.83 0.01 . . . . . A 8 U H4' . 18240 1 57 . 1 1 8 8 U H5 H 1 5.80 0.01 . . . . . A 8 U H5 . 18240 1 58 . 1 1 8 8 U H6 H 1 7.46 0.01 . . . . . A 8 U H6 . 18240 1 59 . 1 1 8 8 U P P 31 -4.52 0.01 . . . . . A 8 U P . 18240 1 60 . 1 1 9 9 A H1' H 1 5.88 0.01 . . . . . A 9 A H1' . 18240 1 61 . 1 1 9 9 A H2 H 1 7.93 0.01 . . . . . A 9 A H2 . 18240 1 62 . 1 1 9 9 A H2' H 1 4.89 0.01 . . . . . A 9 A H2' . 18240 1 63 . 1 1 9 9 A H3' H 1 4.85 0.01 . . . . . A 9 A H3' . 18240 1 64 . 1 1 9 9 A H4' H 1 4.43 0.01 . . . . . A 9 A H4' . 18240 1 65 . 1 1 9 9 A H8 H 1 7.96 0.01 . . . . . A 9 A H8 . 18240 1 66 . 1 1 9 9 A P P 31 -3.44 0.01 . . . . . A 9 A P . 18240 1 67 . 1 1 10 10 G H1 H 1 12.67 0.01 . . . . . A 10 G H1 . 18240 1 68 . 1 1 10 10 G H1' H 1 5.54 0.01 . . . . . A 10 G H1' . 18240 1 69 . 1 1 10 10 G H2' H 1 4.83 0.01 . . . . . A 10 G H2' . 18240 1 70 . 1 1 10 10 G H3' H 1 4.67 0.01 . . . . . A 10 G H3' . 18240 1 71 . 1 1 10 10 G H4' H 1 4.63 0.01 . . . . . A 10 G H4' . 18240 1 72 . 1 1 10 10 G H8 H 1 8.09 0.01 . . . . . A 10 G H8 . 18240 1 73 . 1 1 10 10 G P P 31 -3.71 0.01 . . . . . A 10 G P . 18240 1 74 . 1 1 11 11 U H1' H 1 5.74 0.01 . . . . . A 11 U H1' . 18240 1 75 . 1 1 11 11 U H2' H 1 4.63 0.01 . . . . . A 11 U H2' . 18240 1 76 . 1 1 11 11 U H3 H 1 13.81 0.01 . . . . . A 11 U H3 . 18240 1 77 . 1 1 11 11 U H3' H 1 4.33 0.01 . . . . . A 11 U H3' . 18240 1 78 . 1 1 11 11 U H4' H 1 4.59 0.01 . . . . . A 11 U H4' . 18240 1 79 . 1 1 11 11 U H5 H 1 5.15 0.01 . . . . . A 11 U H5 . 18240 1 80 . 1 1 11 11 U H6 H 1 7.71 0.01 . . . . . A 11 U H6 . 18240 1 81 . 1 1 11 11 U P P 31 -5.20 0.01 . . . . . A 11 U P . 18240 1 82 . 1 1 12 12 C H1' H 1 5.62 0.01 . . . . . A 12 C H1' . 18240 1 83 . 1 1 12 12 C H2' H 1 4.57 0.01 . . . . . A 12 C H2' . 18240 1 84 . 1 1 12 12 C H3' H 1 4.34 0.01 . . . . . A 12 C H3' . 18240 1 85 . 1 1 12 12 C H4' H 1 4.48 0.01 . . . . . A 12 C H4' . 18240 1 86 . 1 1 12 12 C H5 H 1 5.61 0.01 . . . . . A 12 C H5 . 18240 1 87 . 1 1 12 12 C H6 H 1 7.83 0.01 . . . . . A 12 C H6 . 18240 1 88 . 1 1 12 12 C H41 H 1 8.37 0.01 . . . . . A 12 C H41 . 18240 1 89 . 1 1 12 12 C H42 H 1 6.95 0.01 . . . . . A 12 C H42 . 18240 1 90 . 1 1 12 12 C P P 31 -3.63 0.01 . . . . . A 12 C P . 18240 1 91 . 1 1 13 13 U H1' H 1 5.62 0.01 . . . . . A 13 U H1' . 18240 1 92 . 1 1 13 13 U H2' H 1 4.11 0.01 . . . . . A 13 U H2' . 18240 1 93 . 1 1 13 13 U H3 H 1 11.78 0.01 . . . . . A 13 U H3 . 18240 1 94 . 1 1 13 13 U H4' H 1 4.41 0.01 . . . . . A 13 U H4' . 18240 1 95 . 1 1 13 13 U H5 H 1 5.72 0.01 . . . . . A 13 U H5 . 18240 1 96 . 1 1 13 13 U H6 H 1 7.90 0.01 . . . . . A 13 U H6 . 18240 1 97 . 1 1 13 13 U P P 31 -3.63 0.01 . . . . . A 13 U P . 18240 1 98 . 1 1 14 14 U H1' H 1 5.58 0.01 . . . . . A 14 U H1' . 18240 1 99 . 1 1 14 14 U H2' H 1 4.27 0.01 . . . . . A 14 U H2' . 18240 1 100 . 1 1 14 14 U H3 H 1 14.34 0.01 . . . . . A 14 U H3 . 18240 1 101 . 1 1 14 14 U H3' H 1 4.58 0.01 . . . . . A 14 U H3' . 18240 1 102 . 1 1 14 14 U H4' H 1 4.37 0.01 . . . . . A 14 U H4' . 18240 1 103 . 1 1 14 14 U H5 H 1 5.63 0.01 . . . . . A 14 U H5 . 18240 1 104 . 1 1 14 14 U H6 H 1 8.10 0.01 . . . . . A 14 U H6 . 18240 1 105 . 1 1 14 14 U P P 31 -2.73 0.01 . . . . . A 14 U P . 18240 1 106 . 1 1 15 15 C H1' H 1 5.89 0.01 . . . . . A 15 C H1' . 18240 1 107 . 1 1 15 15 C H2' H 1 4.00 0.01 . . . . . A 15 C H2' . 18240 1 108 . 1 1 15 15 C H3' H 1 4.22 0.01 . . . . . A 15 C H3' . 18240 1 109 . 1 1 15 15 C H4' H 1 4.18 0.01 . . . . . A 15 C H4' . 18240 1 110 . 1 1 15 15 C H5 H 1 5.73 0.01 . . . . . A 15 C H5 . 18240 1 111 . 1 1 15 15 C H6 H 1 7.76 0.01 . . . . . A 15 C H6 . 18240 1 112 . 1 1 15 15 C H41 H 1 8.31 0.01 . . . . . A 15 C H41 . 18240 1 113 . 1 1 15 15 C H42 H 1 7.14 0.01 . . . . . A 15 C H42 . 18240 1 114 . 1 1 15 15 C P P 31 -3.63 0.01 . . . . . A 15 C P . 18240 1 stop_ save_