################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51905 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H8-13C8 signals' _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 $chem_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-13C TROSY aromatic' . . . 51905 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51905 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 H8 H 1 8.21 0.01 . 1 . . . . . 1 G H8 . 51905 1 2 . 1 . 1 1 1 G C8 C 13 136.82 0.02 . 1 . . . . . 1 G C8 . 51905 1 3 . 1 . 1 2 2 G H8 H 1 7.66 0.01 . 1 . . . . . 2 G H8 . 51905 1 4 . 1 . 1 2 2 G C8 C 13 134.14 0.02 . 1 . . . . . 2 G C8 . 51905 1 5 . 1 . 1 3 3 G H8 H 1 7.36 0.01 . 1 . . . . . 3 G H8 . 51905 1 6 . 1 . 1 3 3 G C8 C 13 133.81 0.02 . 1 . . . . . 3 G C8 . 51905 1 7 . 1 . 1 6 6 G H8 H 1 7.80 0.01 . 1 . . . . . 6 G H8 . 51905 1 8 . 1 . 1 6 6 G C8 C 13 135.70 0.02 . 1 . . . . . 6 G C8 . 51905 1 9 . 1 . 1 7 7 A H8 H 1 8.08 0.01 . 1 . . . . . 7 A H8 . 51905 1 10 . 1 . 1 7 7 A C8 C 13 139.21 0.02 . 1 . . . . . 7 A C8 . 51905 1 11 . 1 . 1 8 8 A H8 H 1 8.38 0.01 . 1 . . . . . 8 A H8 . 51905 1 12 . 1 . 1 8 8 A C8 C 13 139.65 0.02 . 1 . . . . . 8 A C8 . 51905 1 13 . 1 . 1 9 9 G H8 H 1 7.90 0.01 . 1 . . . . . 9 G H8 . 51905 1 14 . 1 . 1 9 9 G C8 C 13 135.82 0.02 . 1 . . . . . 9 G C8 . 51905 1 15 . 1 . 1 10 10 G H8 H 1 7.39 0.01 . 1 . . . . . 10 G H8 . 51905 1 16 . 1 . 1 10 10 G C8 C 13 134.51 0.02 . 1 . . . . . 10 G C8 . 51905 1 17 . 1 . 1 11 11 A H8 H 1 7.78 0.01 . 1 . . . . . 11 A H8 . 51905 1 18 . 1 . 1 11 11 A C8 C 13 137.16 0.02 . 1 . . . . . 11 A C8 . 51905 1 19 . 1 . 1 13 13 G H8 H 1 8.01 0.01 . 1 . . . . . 13 G H8 . 51905 1 20 . 1 . 1 13 13 G C8 C 13 136.19 0.02 . 1 . . . . . 13 G C8 . 51905 1 21 . 1 . 1 17 17 A H8 H 1 8.14 0.01 . 1 . . . . . 17 A H8 . 51905 1 22 . 1 . 1 17 17 A C8 C 13 137.46 0.02 . 1 . . . . . 17 A C8 . 51905 1 23 . 1 . 1 18 18 G H8 H 1 7.40 0.01 . 1 . . . . . 18 G H8 . 51905 1 24 . 1 . 1 18 18 G C8 C 13 133.59 0.02 . 1 . . . . . 18 G C8 . 51905 1 25 . 1 . 1 23 23 G H8 H 1 7.94 0.01 . 1 . . . . . 23 G H8 . 51905 1 26 . 1 . 1 23 23 G C8 C 13 140.67 0.02 . 1 . . . . . 23 G C8 . 51905 1 27 . 1 . 1 24 24 G H8 H 1 8.37 0.01 . 1 . . . . . 24 G H8 . 51905 1 28 . 1 . 1 24 24 G C8 C 13 136.65 0.02 . 1 . . . . . 24 G C8 . 51905 1 29 . 1 . 1 27 27 G H8 H 1 7.79 0.01 . 1 . . . . . 27 G H8 . 51905 1 30 . 1 . 1 27 27 G C8 C 13 134.08 0.02 . 1 . . . . . 27 G C8 . 51905 1 31 . 1 . 1 28 28 G H8 H 1 7.23 0.01 . 1 . . . . . 28 G H8 . 51905 1 32 . 1 . 1 28 28 G C8 C 13 133.64 0.02 . 1 . . . . . 28 G C8 . 51905 1 33 . 1 . 1 29 29 G H8 H 1 7.22 0.01 . 1 . . . . . 29 G H8 . 51905 1 34 . 1 . 1 29 29 G C8 C 13 134.04 0.02 . 1 . . . . . 29 G C8 . 51905 1 35 . 1 . 1 30 30 G H8 H 1 7.52 0.01 . 1 . . . . . 30 G H8 . 51905 1 36 . 1 . 1 30 30 G C8 C 13 134.67 0.02 . 1 . . . . . 30 G C8 . 51905 1 37 . 1 . 1 35 35 G H8 H 1 7.53 0.01 . 1 . . . . . 35 G H8 . 51905 1 38 . 1 . 1 35 35 G C8 C 13 133.65 0.02 . 1 . . . . . 35 G C8 . 51905 1 39 . 1 . 1 39 39 G H8 H 1 7.92 0.01 . 1 . . . . . 39 G H8 . 51905 1 40 . 1 . 1 39 39 G C8 C 13 140.57 0.02 . 1 . . . . . 39 G C8 . 51905 1 41 . 1 . 1 41 41 G H8 H 1 7.67 0.01 . 1 . . . . . 41 G H8 . 51905 1 42 . 1 . 1 41 41 G C8 C 13 134.69 0.02 . 1 . . . . . 41 G C8 . 51905 1 43 . 1 . 1 42 42 A H8 H 1 7.82 0.01 . 1 . . . . . 42 A H8 . 51905 1 44 . 1 . 1 42 42 A C8 C 13 136.97 0.02 . 1 . . . . . 42 A C8 . 51905 1 45 . 1 . 1 43 43 G H8 H 1 7.10 0.01 . 1 . . . . . 43 G H8 . 51905 1 46 . 1 . 1 43 43 G C8 C 13 133.35 0.02 . 1 . . . . . 43 G C8 . 51905 1 47 . 1 . 1 44 44 G H8 H 1 7.14 0.01 . 1 . . . . . 44 G H8 . 51905 1 48 . 1 . 1 44 44 G C8 C 13 133.69 0.02 . 1 . . . . . 44 G C8 . 51905 1 49 . 1 . 1 47 47 A H8 H 1 8.29 0.01 . 1 . . . . . 47 A H8 . 51905 1 50 . 1 . 1 47 47 A C8 C 13 139.47 0.02 . 1 . . . . . 47 A C8 . 51905 1 51 . 1 . 1 48 48 A H8 H 1 8.12 0.01 . 1 . . . . . 48 A H8 . 51905 1 52 . 1 . 1 48 48 A C8 C 13 138.86 0.02 . 1 . . . . . 48 A C8 . 51905 1 53 . 1 . 1 49 49 A H8 H 1 8.03 0.01 . 1 . . . . . 49 A H8 . 51905 1 54 . 1 . 1 49 49 A C8 C 13 138.48 0.02 . 1 . . . . . 49 A C8 . 51905 1 55 . 1 . 1 50 50 A H8 H 1 8.03 0.01 . 1 . . . . . 50 A H8 . 51905 1 56 . 1 . 1 50 50 A C8 C 13 138.27 0.02 . 1 . . . . . 50 A C8 . 51905 1 57 . 1 . 1 51 51 A H8 H 1 8.04 0.01 . 1 . . . . . 51 A H8 . 51905 1 58 . 1 . 1 51 51 A C8 C 13 138.58 0.02 . 1 . . . . . 51 A C8 . 51905 1 59 . 1 . 1 52 52 A H8 H 1 8.02 0.01 . 1 . . . . . 52 A H8 . 51905 1 60 . 1 . 1 52 52 A C8 C 13 137.88 0.02 . 1 . . . . . 52 A C8 . 51905 1 61 . 1 . 1 54 54 G H8 H 1 7.75 0.01 . 1 . . . . . 54 G H8 . 51905 1 62 . 1 . 1 54 54 G C8 C 13 135.17 0.02 . 1 . . . . . 54 G C8 . 51905 1 63 . 1 . 1 58 58 A H8 H 1 8.24 0.01 . 1 . . . . . 58 A H8 . 51905 1 64 . 1 . 1 58 58 A C8 C 13 138.96 0.02 . 1 . . . . . 58 A C8 . 51905 1 65 . 1 . 1 59 59 G H8 H 1 7.94 0.01 . 1 . . . . . 59 G H8 . 51905 1 66 . 1 . 1 59 59 G C8 C 13 135.75 0.02 . 1 . . . . . 59 G C8 . 51905 1 67 . 1 . 1 60 60 G H8 H 1 7.44 0.01 . 1 . . . . . 60 G H8 . 51905 1 68 . 1 . 1 60 60 G C8 C 13 134.13 0.02 . 1 . . . . . 60 G C8 . 51905 1 stop_ save_