################################### # 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 19887 _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 DQF-COSY' . . . 19887 1 2 '2D 1H-1H NOESY' . . . 19887 1 3 '2D 1H-13C HSQC' . . . 19887 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 8 8 C H1' H 1 5.45 0.01 . . . . . A 1 C H1' . 19887 1 2 . 1 1 8 8 C H2' H 1 4.24 0.01 . . . . . A 1 C H2' . 19887 1 3 . 1 1 8 8 C H3' H 1 3.98 0.01 . . . . . A 1 C H3' . 19887 1 4 . 1 1 8 8 C H4' H 1 4.16 0.01 . . . . . A 1 C H4' . 19887 1 5 . 1 1 8 8 C H5 H 1 5.56 0.01 . . . . . A 1 C H5 . 19887 1 6 . 1 1 8 8 C H6 H 1 7.73 0.01 . . . . . A 1 C H6 . 19887 1 7 . 1 1 9 9 C H1' H 1 5.49 0.01 . . . . . A 2 C H1' . 19887 1 8 . 1 1 9 9 C H2' H 1 4.48 0.01 . . . . . A 2 C H2' . 19887 1 9 . 1 1 9 9 C H3' H 1 4.56 0.01 . . . . . A 2 C H3' . 19887 1 10 . 1 1 9 9 C H4' H 1 4.40 0.01 . . . . . A 2 C H4' . 19887 1 11 . 1 1 9 9 C H5 H 1 5.46 0.01 . . . . . A 2 C H5 . 19887 1 12 . 1 1 9 9 C H6 H 1 7.74 0.01 . . . . . A 2 C H6 . 19887 1 13 . 1 1 10 10 G H1 H 1 12.64 0.01 . . . . . A 3 G H1 . 19887 1 14 . 1 1 10 10 G H1' H 1 5.74 0.01 . . . . . A 3 G H1' . 19887 1 15 . 1 1 10 10 G H2' H 1 4.45 0.01 . . . . . A 3 G H2' . 19887 1 16 . 1 1 10 10 G H3' H 1 4.60 0.01 . . . . . A 3 G H3' . 19887 1 17 . 1 1 10 10 G H4' H 1 4.50 0.01 . . . . . A 3 G H4' . 19887 1 18 . 1 1 10 10 G H8 H 1 7.62 0.01 . . . . . A 3 G H8 . 19887 1 19 . 1 1 10 10 G H21 H 1 8.25 0.01 . . . . . A 3 G H21 . 19887 1 20 . 1 1 10 10 G H22 H 1 6.71 0.01 . . . . . A 3 G H22 . 19887 1 21 . 1 1 11 11 U H1' H 1 5.91 0.01 . . . . . A 4 U H1' . 19887 1 22 . 1 1 11 11 U H2' H 1 4.41 0.01 . . . . . A 4 U H2' . 19887 1 23 . 1 1 11 11 U H3 H 1 14.34 0.01 . . . . . A 4 U H3 . 19887 1 24 . 1 1 11 11 U H3' H 1 4.71 0.01 . . . . . A 4 U H3' . 19887 1 25 . 1 1 11 11 U H4' H 1 4.46 0.01 . . . . . A 4 U H4' . 19887 1 26 . 1 1 11 11 U H5 H 1 5.41 0.01 . . . . . A 4 U H5 . 19887 1 27 . 1 1 11 11 U H6 H 1 7.78 0.01 . . . . . A 4 U H6 . 19887 1 28 . 1 1 12 12 U H1' H 1 5.80 0.01 . . . . . A 5 U H1' . 19887 1 29 . 1 1 12 12 U H2' H 1 4.41 0.01 . . . . . A 5 U H2' . 19887 1 30 . 1 1 12 12 U H3' H 1 4.64 0.01 . . . . . A 5 U H3' . 19887 1 31 . 1 1 12 12 U H4' H 1 4.48 0.01 . . . . . A 5 U H4' . 19887 1 32 . 1 1 12 12 U H5 H 1 5.68 0.01 . . . . . A 5 U H5 . 19887 1 33 . 1 1 12 12 U H6 H 1 7.85 0.01 . . . . . A 5 U H6 . 19887 1 34 . 1 1 13 13 G H1 H 1 12.76 0.01 . . . . . A 6 G H1 . 19887 1 35 . 1 1 13 13 G H1' H 1 5.72 0.01 . . . . . A 6 G H1' . 19887 1 36 . 1 1 13 13 G H2' H 1 4.73 0.01 . . . . . A 6 G H2' . 19887 1 37 . 1 1 13 13 G H4' H 1 4.48 0.01 . . . . . A 6 G H4' . 19887 1 38 . 1 1 13 13 G H8 H 1 7.85 0.01 . . . . . A 6 G H8 . 19887 1 39 . 1 1 14 14 A H1' H 1 5.87 0.01 . . . . . A 7 A H1' . 19887 1 40 . 1 1 14 14 A H2 H 1 7.66 0.01 . . . . . A 7 A H2 . 19887 1 41 . 1 1 14 14 A H2' H 1 4.58 0.01 . . . . . A 7 A H2' . 19887 1 42 . 1 1 14 14 A H3' H 1 4.53 0.01 . . . . . A 7 A H3' . 19887 1 43 . 1 1 14 14 A H4' H 1 4.50 0.01 . . . . . A 7 A H4' . 19887 1 44 . 1 1 14 14 A H8 H 1 7.75 0.01 . . . . . A 7 A H8 . 19887 1 45 . 1 1 15 15 A H1' H 1 5.54 0.01 . . . . . A 8 A H1' . 19887 1 46 . 1 1 15 15 A H2 H 1 7.66 0.01 . . . . . A 8 A H2 . 19887 1 47 . 1 1 15 15 A H2' H 1 4.46 0.01 . . . . . A 8 A H2' . 19887 1 48 . 1 1 15 15 A H3' H 1 4.41 0.01 . . . . . A 8 A H3' . 19887 1 49 . 1 1 15 15 A H8 H 1 7.78 0.01 . . . . . A 8 A H8 . 19887 1 50 . 1 1 16 16 U H1' H 1 5.61 0.01 . . . . . A 9 U H1' . 19887 1 51 . 1 1 16 16 U H2' H 1 4.12 0.01 . . . . . A 9 U H2' . 19887 1 52 . 1 1 16 16 U H3' H 1 4.29 0.01 . . . . . A 9 U H3' . 19887 1 53 . 1 1 16 16 U H4' H 1 4.61 0.01 . . . . . A 9 U H4' . 19887 1 54 . 1 1 16 16 U H5 H 1 5.47 0.01 . . . . . A 9 U H5 . 19887 1 55 . 1 1 16 16 U H6 H 1 7.53 0.01 . . . . . A 9 U H6 . 19887 1 56 . 1 1 17 17 C H1' H 1 5.95 0.01 . . . . . A 10 C H1' . 19887 1 57 . 1 1 17 17 C H2' H 1 4.36 0.01 . . . . . A 10 C H2' . 19887 1 58 . 1 1 17 17 C H3' H 1 4.66 0.01 . . . . . A 10 C H3' . 19887 1 59 . 1 1 17 17 C H4' H 1 4.53 0.01 . . . . . A 10 C H4' . 19887 1 60 . 1 1 17 17 C H5 H 1 5.98 0.01 . . . . . A 10 C H5 . 19887 1 61 . 1 1 17 17 C H6 H 1 7.74 0.01 . . . . . A 10 C H6 . 19887 1 62 . 1 1 18 18 U H1' H 1 5.82 0.01 . . . . . A 11 U H1' . 19887 1 63 . 1 1 18 18 U H2' H 1 4.23 0.01 . . . . . A 11 U H2' . 19887 1 64 . 1 1 18 18 U H3 H 1 11.53 0.01 . . . . . A 11 U H3 . 19887 1 65 . 1 1 18 18 U H3' H 1 4.50 0.01 . . . . . A 11 U H3' . 19887 1 66 . 1 1 18 18 U H4' H 1 4.58 0.01 . . . . . A 11 U H4' . 19887 1 67 . 1 1 18 18 U H5 H 1 5.88 0.01 . . . . . A 11 U H5 . 19887 1 68 . 1 1 18 18 U H6 H 1 7.85 0.01 . . . . . A 11 U H6 . 19887 1 69 . 1 1 19 19 C H1' H 1 5.54 0.01 . . . . . A 12 C H1' . 19887 1 70 . 1 1 19 19 C H2' H 1 4.62 0.01 . . . . . A 12 C H2' . 19887 1 71 . 1 1 19 19 C H3' H 1 4.30 0.01 . . . . . A 12 C H3' . 19887 1 72 . 1 1 19 19 C H5 H 1 5.68 0.01 . . . . . A 12 C H5 . 19887 1 73 . 1 1 19 19 C H6 H 1 7.69 0.01 . . . . . A 12 C H6 . 19887 1 74 . 1 1 20 20 A H1' H 1 5.84 0.01 . . . . . A 13 A H1' . 19887 1 75 . 1 1 20 20 A H2 H 1 7.22 0.01 . . . . . A 13 A H2 . 19887 1 76 . 1 1 20 20 A H2' H 1 4.55 0.01 . . . . . A 13 A H2' . 19887 1 77 . 1 1 20 20 A H3' H 1 4.45 0.01 . . . . . A 13 A H3' . 19887 1 78 . 1 1 20 20 A H4' H 1 4.48 0.01 . . . . . A 13 A H4' . 19887 1 79 . 1 1 20 20 A H8 H 1 7.95 0.01 . . . . . A 13 A H8 . 19887 1 80 . 1 1 21 21 C H1' H 1 5.20 0.01 . . . . . A 14 C H1' . 19887 1 81 . 1 1 21 21 C H2' H 1 4.39 0.01 . . . . . A 14 C H2' . 19887 1 82 . 1 1 21 21 C H3' H 1 4.31 0.01 . . . . . A 14 C H3' . 19887 1 83 . 1 1 21 21 C H4' H 1 4.47 0.01 . . . . . A 14 C H4' . 19887 1 84 . 1 1 21 21 C H5 H 1 5.20 0.01 . . . . . A 14 C H5 . 19887 1 85 . 1 1 21 21 C H6 H 1 7.39 0.01 . . . . . A 14 C H6 . 19887 1 86 . 1 1 22 22 G H1 H 1 12.52 0.01 . . . . . A 15 G H1 . 19887 1 87 . 1 1 22 22 G H1' H 1 5.64 0.01 . . . . . A 15 G H1' . 19887 1 88 . 1 1 22 22 G H2' H 1 4.42 0.01 . . . . . A 15 G H2' . 19887 1 89 . 1 1 22 22 G H3' H 1 4.62 0.01 . . . . . A 15 G H3' . 19887 1 90 . 1 1 22 22 G H8 H 1 7.38 0.01 . . . . . A 15 G H8 . 19887 1 91 . 1 1 22 22 G H21 H 1 8.13 0.01 . . . . . A 15 G H21 . 19887 1 92 . 1 1 22 22 G H22 H 1 6.48 0.01 . . . . . A 15 G H22 . 19887 1 93 . 1 1 23 23 G H1 H 1 13.12 0.01 . . . . . A 16 G H1 . 19887 1 94 . 1 1 23 23 G H1' H 1 5.65 0.01 . . . . . A 16 G H1' . 19887 1 95 . 1 1 23 23 G H2' H 1 4.60 0.01 . . . . . A 16 G H2' . 19887 1 96 . 1 1 23 23 G H3' H 1 4.34 0.01 . . . . . A 16 G H3' . 19887 1 97 . 1 1 23 23 G H4' H 1 4.65 0.01 . . . . . A 16 G H4' . 19887 1 98 . 1 1 23 23 G H8 H 1 7.03 0.01 . . . . . A 16 G H8 . 19887 1 99 . 1 1 23 23 G H21 H 1 8.03 0.01 . . . . . A 16 G H21 . 19887 1 100 . 1 1 23 23 G H22 H 1 6.99 0.01 . . . . . A 16 G H22 . 19887 1 stop_ save_