################################### # 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 11176 _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 5 '2D 1H-1H NOESY no.1' 1 $sample_1 isotropic 11176 1 6 '2D 1H-1H NOESY no.2' 3 $sample_3 isotropic 11176 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 5.85 0.02 . 1 . . . . 1 G H1' . 11176 1 2 . 1 1 1 1 G H2' H 1 4.795 0.02 . 1 . . . . 1 G H2' . 11176 1 3 . 1 1 1 1 G H3' H 1 4.66 0.02 . 1 . . . . 1 G H3' . 11176 1 4 . 1 1 1 1 G H8 H 1 8.164 0.02 . 1 . . . . 1 G H8 . 11176 1 5 . 1 1 2 2 G H1' H 1 5.71 0.02 . 1 . . . . 2 G H1' . 11176 1 6 . 1 1 2 2 G H2' H 1 4.505 0.02 . 1 . . . . 2 G H2' . 11176 1 7 . 1 1 2 2 G H3' H 1 4.451 0.02 . 1 . . . . 2 G H3' . 11176 1 8 . 1 1 2 2 G H8 H 1 7.382 0.02 . 1 . . . . 2 G H8 . 11176 1 9 . 1 1 3 3 A H1' H 1 5.917 0.02 . 1 . . . . 3 A H1' . 11176 1 10 . 1 1 3 3 A H2 H 1 7.745 0.02 . 1 . . . . 3 A H2 . 11176 1 11 . 1 1 3 3 A H2' H 1 4.497 0.02 . 1 . . . . 3 A H2' . 11176 1 12 . 1 1 3 3 A H3' H 1 4.576 0.02 . 1 . . . . 3 A H3' . 11176 1 13 . 1 1 3 3 A H8 H 1 7.819 0.02 . 1 . . . . 3 A H8 . 11176 1 14 . 1 1 4 4 C H1' H 1 5.311 0.02 . 1 . . . . 4 C H1' . 11176 1 15 . 1 1 4 4 C H2' H 1 4.3 0.02 . 1 . . . . 4 C H2' . 11176 1 16 . 1 1 4 4 C H3' H 1 4.241 0.02 . 1 . . . . 4 C H3' . 11176 1 17 . 1 1 4 4 C H5 H 1 5.161 0.02 . 1 . . . . 4 C H5 . 11176 1 18 . 1 1 4 4 C H6 H 1 7.365 0.02 . 1 . . . . 4 C H6 . 11176 1 19 . 1 1 5 5 C H1' H 1 5.441 0.02 . 1 . . . . 5 C H1' . 11176 1 20 . 1 1 5 5 C H2' H 1 4.461 0.02 . 1 . . . . 5 C H2' . 11176 1 21 . 1 1 5 5 C H3' H 1 4.636 0.02 . 1 . . . . 5 C H3' . 11176 1 22 . 1 1 5 5 C H5 H 1 5.443 0.02 . 1 . . . . 5 C H5 . 11176 1 23 . 1 1 5 5 C H6 H 1 7.545 0.02 . 1 . . . . 5 C H6 . 11176 1 24 . 1 1 6 6 C H1' H 1 5.411 0.02 . 1 . . . . 6 C H1' . 11176 1 25 . 1 1 6 6 C H2' H 1 4.243 0.02 . 1 . . . . 6 C H2' . 11176 1 26 . 1 1 6 6 C H3' H 1 4.587 0.02 . 1 . . . . 6 C H3' . 11176 1 27 . 1 1 6 6 C H5 H 1 5.629 0.02 . 1 . . . . 6 C H5 . 11176 1 28 . 1 1 6 6 C H6 H 1 7.893 0.02 . 1 . . . . 6 C H6 . 11176 1 29 . 1 1 7 7 A H1' H 1 5.684 0.02 . 1 . . . . 7 A H1' . 11176 1 30 . 1 1 7 7 A H2 H 1 7.851 0.02 . 1 . . . . 7 A H2 . 11176 1 31 . 1 1 7 7 A H2' H 1 4.42 0.02 . 1 . . . . 7 A H2' . 11176 1 32 . 1 1 7 7 A H3' H 1 4.536 0.02 . 1 . . . . 7 A H3' . 11176 1 33 . 1 1 7 7 A H8 H 1 8.218 0.02 . 1 . . . . 7 A H8 . 11176 1 34 . 1 1 8 8 C H1' H 1 5.308 0.02 . 1 . . . . 8 C H1' . 11176 1 35 . 1 1 8 8 C H2' H 1 4.181 0.02 . 1 . . . . 8 C H2' . 11176 1 36 . 1 1 8 8 C H3' H 1 4.25 0.02 . 1 . . . . 8 C H3' . 11176 1 37 . 1 1 8 8 C H5 H 1 5.484 0.02 . 1 . . . . 8 C H5 . 11176 1 38 . 1 1 8 8 C H6 H 1 7.374 0.02 . 1 . . . . 8 C H6 . 11176 1 39 . 1 1 9 9 C H1' H 1 5.713 0.02 . 1 . . . . 9 C H1' . 11176 1 40 . 1 1 9 9 C H2' H 1 3.795 0.02 . 1 . . . . 9 C H2' . 11176 1 41 . 1 1 9 9 C H3' H 1 4.356 0.02 . 1 . . . . 9 C H3' . 11176 1 42 . 1 1 9 9 C H5 H 1 5.684 0.02 . 1 . . . . 9 C H5 . 11176 1 43 . 1 1 9 9 C H6 H 1 7.578 0.02 . 1 . . . . 9 C H6 . 11176 1 44 . 1 1 10 10 A H1' H 1 6.054 0.02 . 1 . . . . 10 A H1' . 11176 1 45 . 1 1 10 10 A H2 H 1 8.184 0.02 . 1 . . . . 10 A H2 . 11176 1 46 . 1 1 10 10 A H2' H 1 5.049 0.02 . 1 . . . . 10 A H2' . 11176 1 47 . 1 1 10 10 A H3' H 1 4.063 0.02 . 1 . . . . 10 A H3' . 11176 1 48 . 1 1 10 10 A H4' H 1 4.46 0.02 . 1 . . . . 10 A H4' . 11176 1 49 . 1 1 10 10 A H8 H 1 8.685 0.02 . 1 . . . . 10 A H8 . 11176 1 50 . 1 1 11 11 C H1' H 1 5.849 0.02 . 1 . . . . 11 C H1' . 11176 1 51 . 1 1 11 11 C H2' H 1 4.004 0.02 . 1 . . . . 11 C H2' . 11176 1 52 . 1 1 11 11 C H3' H 1 4.398 0.02 . 1 . . . . 11 C H3' . 11176 1 53 . 1 1 11 11 C H5 H 1 5.951 0.02 . 1 . . . . 11 C H5 . 11176 1 54 . 1 1 11 11 C H6 H 1 7.579 0.02 . 1 . . . . 11 C H6 . 11176 1 55 . 1 1 12 12 G H1' H 1 5.878 0.02 . 1 . . . . 12 G H1' . 11176 1 56 . 1 1 12 12 G H2' H 1 4.658 0.02 . 1 . . . . 12 G H2' . 11176 1 57 . 1 1 12 12 G H3' H 1 5.528 0.02 . 1 . . . . 12 G H3' . 11176 1 58 . 1 1 12 12 G H8 H 1 7.735 0.02 . 1 . . . . 12 G H8 . 11176 1 59 . 1 1 13 13 G H1' H 1 4.265 0.02 . 1 . . . . 13 G H1' . 11176 1 60 . 1 1 13 13 G H2' H 1 4.466 0.02 . 1 . . . . 13 G H2' . 11176 1 61 . 1 1 13 13 G H3' H 1 4.369 0.02 . 1 . . . . 13 G H3' . 11176 1 62 . 1 1 13 13 G H8 H 1 8.215 0.02 . 1 . . . . 13 G H8 . 11176 1 63 . 1 1 14 14 C H1' H 1 5.442 0.02 . 1 . . . . 14 C H1' . 11176 1 64 . 1 1 14 14 C H2' H 1 3.993 0.02 . 1 . . . . 14 C H2' . 11176 1 65 . 1 1 14 14 C H3' H 1 4.639 0.02 . 1 . . . . 14 C H3' . 11176 1 66 . 1 1 14 14 C H5 H 1 5.52 0.02 . 1 . . . . 14 C H5 . 11176 1 67 . 1 1 14 14 C H6 H 1 7.76 0.02 . 1 . . . . 14 C H6 . 11176 1 68 . 1 1 15 15 G H1' H 1 5.846 0.02 . 1 . . . . 15 G H1' . 11176 1 69 . 1 1 15 15 G H2' H 1 4.497 0.02 . 1 . . . . 15 G H2' . 11176 1 70 . 1 1 15 15 G H3' H 1 4.746 0.02 . 1 . . . . 15 G H3' . 11176 1 71 . 1 1 15 15 G H8 H 1 7.836 0.02 . 1 . . . . 15 G H8 . 11176 1 72 . 1 1 16 16 A H1' H 1 6.105 0.02 . 1 . . . . 16 A H1' . 11176 1 73 . 1 1 16 16 A H2 H 1 8.125 0.02 . 1 . . . . 16 A H2 . 11176 1 74 . 1 1 16 16 A H2' H 1 4.761 0.02 . 1 . . . . 16 A H2' . 11176 1 75 . 1 1 16 16 A H3' H 1 4.659 0.02 . 1 . . . . 16 A H3' . 11176 1 76 . 1 1 16 16 A H4' H 1 4.543 0.02 . 1 . . . . 16 A H4' . 11176 1 77 . 1 1 16 16 A H8 H 1 8.297 0.02 . 1 . . . . 16 A H8 . 11176 1 78 . 1 1 17 17 G H1' H 1 5.323 0.02 . 1 . . . . 17 G H1' . 11176 1 79 . 1 1 17 17 G H2' H 1 4.691 0.02 . 1 . . . . 17 G H2' . 11176 1 80 . 1 1 17 17 G H3' H 1 4.082 0.02 . 1 . . . . 17 G H3' . 11176 1 81 . 1 1 17 17 G H8 H 1 7.47 0.02 . 1 . . . . 17 G H8 . 11176 1 82 . 1 1 18 18 G H1' H 1 5.75 0.02 . 1 . . . . 18 G H1' . 11176 1 83 . 1 1 18 18 G H2' H 1 4.433 0.02 . 1 . . . . 18 G H2' . 11176 1 84 . 1 1 18 18 G H3' H 1 4.029 0.02 . 1 . . . . 18 G H3' . 11176 1 85 . 1 1 18 18 G H8 H 1 7.3 0.02 . 1 . . . . 18 G H8 . 11176 1 86 . 1 1 19 19 U H1' H 1 5.55 0.02 . 1 . . . . 19 U H1' . 11176 1 87 . 1 1 19 19 U H2' H 1 4.499 0.02 . 1 . . . . 19 U H2' . 11176 1 88 . 1 1 19 19 U H3' H 1 4.021 0.02 . 1 . . . . 19 U H3' . 11176 1 89 . 1 1 19 19 U H5 H 1 5.018 0.02 . 1 . . . . 19 U H5 . 11176 1 90 . 1 1 19 19 U H6 H 1 7.768 0.02 . 1 . . . . 19 U H6 . 11176 1 91 . 1 1 20 20 C H1' H 1 5.521 0.02 . 1 . . . . 20 C H1' . 11176 1 92 . 1 1 20 20 C H2' H 1 4.374 0.02 . 1 . . . . 20 C H2' . 11176 1 93 . 1 1 20 20 C H3' H 1 4.341 0.02 . 1 . . . . 20 C H3' . 11176 1 94 . 1 1 20 20 C H5 H 1 5.557 0.02 . 1 . . . . 20 C H5 . 11176 1 95 . 1 1 20 20 C H6 H 1 7.838 0.02 . 1 . . . . 20 C H6 . 11176 1 96 . 1 1 21 21 C H1' H 1 5.342 0.02 . 1 . . . . 21 C H1' . 11176 1 97 . 1 1 21 21 C H2' H 1 4.366 0.02 . 1 . . . . 21 C H2' . 11176 1 98 . 1 1 21 21 C H3' H 1 4.365 0.02 . 1 . . . . 21 C H3' . 11176 1 99 . 1 1 21 21 C H5 H 1 5.399 0.02 . 1 . . . . 21 C H5 . 11176 1 100 . 1 1 21 21 C H6 H 1 7.58 0.02 . 1 . . . . 21 C H6 . 11176 1 101 . 1 1 22 22 A H1' H 1 5.863 0.02 . 1 . . . . 22 A H1' . 11176 1 102 . 1 1 22 22 A H2 H 1 7.194 0.02 . 1 . . . . 22 A H2 . 11176 1 103 . 1 1 22 22 A H2' H 1 3.951 0.02 . 1 . . . . 22 A H2' . 11176 1 104 . 1 1 22 22 A H3' H 1 4.199 0.02 . 1 . . . . 22 A H3' . 11176 1 105 . 1 1 22 22 A H8 H 1 7.918 0.02 . 1 . . . . 22 A H8 . 11176 1 stop_ save_