################################### # 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 19730 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _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 HMQC' . . . 19730 1 2 '3D 1H-13C NOESY' . . . 19730 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 26 26 ALA HB1 H 1 1.491 0.02 . 1 . . . . 26 ALA HB . 19730 1 2 . 1 1 26 26 ALA HB2 H 1 1.491 0.02 . 1 . . . . 26 ALA HB . 19730 1 3 . 1 1 26 26 ALA HB3 H 1 1.491 0.02 . 1 . . . . 26 ALA HB . 19730 1 4 . 1 1 26 26 ALA CB C 13 24.471 0.3 . 1 . . . . 26 ALA CB . 19730 1 5 . 1 1 55 55 ALA HB1 H 1 1.612 0.02 . 1 . . . . 55 ALA HB . 19730 1 6 . 1 1 55 55 ALA HB2 H 1 1.612 0.02 . 1 . . . . 55 ALA HB . 19730 1 7 . 1 1 55 55 ALA HB3 H 1 1.612 0.02 . 1 . . . . 55 ALA HB . 19730 1 8 . 1 1 55 55 ALA CB C 13 17.629 0.3 . 1 . . . . 55 ALA CB . 19730 1 9 . 1 1 67 67 ALA HB1 H 1 0.992 0.02 . 1 . . . . 67 ALA HB . 19730 1 10 . 1 1 67 67 ALA HB2 H 1 0.992 0.02 . 1 . . . . 67 ALA HB . 19730 1 11 . 1 1 67 67 ALA HB3 H 1 0.992 0.02 . 1 . . . . 67 ALA HB . 19730 1 12 . 1 1 67 67 ALA CB C 13 16.791 0.3 . 1 . . . . 67 ALA CB . 19730 1 13 . 1 1 77 77 ALA HB1 H 1 1.388 0.02 . 1 . . . . 77 ALA HB . 19730 1 14 . 1 1 77 77 ALA HB2 H 1 1.388 0.02 . 1 . . . . 77 ALA HB . 19730 1 15 . 1 1 77 77 ALA HB3 H 1 1.388 0.02 . 1 . . . . 77 ALA HB . 19730 1 16 . 1 1 77 77 ALA CB C 13 18.278 0.3 . 1 . . . . 77 ALA CB . 19730 1 17 . 1 1 96 96 ALA HB1 H 1 1.54 0.02 . 1 . . . . 96 ALA HB . 19730 1 18 . 1 1 96 96 ALA HB2 H 1 1.54 0.02 . 1 . . . . 96 ALA HB . 19730 1 19 . 1 1 96 96 ALA HB3 H 1 1.54 0.02 . 1 . . . . 96 ALA HB . 19730 1 20 . 1 1 96 96 ALA CB C 13 17.492 0.3 . 1 . . . . 96 ALA CB . 19730 1 21 . 1 1 99 99 ALA HB1 H 1 1.6 0.02 . 1 . . . . 99 ALA HB . 19730 1 22 . 1 1 99 99 ALA HB2 H 1 1.6 0.02 . 1 . . . . 99 ALA HB . 19730 1 23 . 1 1 99 99 ALA HB3 H 1 1.6 0.02 . 1 . . . . 99 ALA HB . 19730 1 24 . 1 1 99 99 ALA CB C 13 17.562 0.3 . 1 . . . . 99 ALA CB . 19730 1 25 . 1 1 101 101 ALA HB1 H 1 1.571 0.02 . 1 . . . . 101 ALA HB . 19730 1 26 . 1 1 101 101 ALA HB2 H 1 1.571 0.02 . 1 . . . . 101 ALA HB . 19730 1 27 . 1 1 101 101 ALA HB3 H 1 1.571 0.02 . 1 . . . . 101 ALA HB . 19730 1 28 . 1 1 101 101 ALA CB C 13 17.323 0.3 . 1 . . . . 101 ALA CB . 19730 1 29 . 1 1 107 107 ALA HB1 H 1 1.522 0.02 . 1 . . . . 107 ALA HB . 19730 1 30 . 1 1 107 107 ALA HB2 H 1 1.522 0.02 . 1 . . . . 107 ALA HB . 19730 1 31 . 1 1 107 107 ALA HB3 H 1 1.522 0.02 . 1 . . . . 107 ALA HB . 19730 1 32 . 1 1 107 107 ALA CB C 13 17.542 0.3 . 1 . . . . 107 ALA CB . 19730 1 33 . 1 1 124 124 ALA HB1 H 1 1.482 0.02 . 1 . . . . 124 ALA HB . 19730 1 34 . 1 1 124 124 ALA HB2 H 1 1.482 0.02 . 1 . . . . 124 ALA HB . 19730 1 35 . 1 1 124 124 ALA HB3 H 1 1.482 0.02 . 1 . . . . 124 ALA HB . 19730 1 36 . 1 1 124 124 ALA CB C 13 19.419 0.3 . 1 . . . . 124 ALA CB . 19730 1 37 . 1 1 129 129 ALA HB1 H 1 0.793 0.02 . 1 . . . . 129 ALA HB . 19730 1 38 . 1 1 129 129 ALA HB2 H 1 0.793 0.02 . 1 . . . . 129 ALA HB . 19730 1 39 . 1 1 129 129 ALA HB3 H 1 0.793 0.02 . 1 . . . . 129 ALA HB . 19730 1 40 . 1 1 129 129 ALA CB C 13 17.249 0.3 . 1 . . . . 129 ALA CB . 19730 1 41 . 1 1 140 140 ALA HB1 H 1 1.34 0.02 . 1 . . . . 140 ALA HB . 19730 1 42 . 1 1 140 140 ALA HB2 H 1 1.34 0.02 . 1 . . . . 140 ALA HB . 19730 1 43 . 1 1 140 140 ALA HB3 H 1 1.34 0.02 . 1 . . . . 140 ALA HB . 19730 1 44 . 1 1 140 140 ALA CB C 13 18.299 0.3 . 1 . . . . 140 ALA CB . 19730 1 45 . 1 1 144 144 ALA HB1 H 1 1.23 0.02 . 1 . . . . 144 ALA HB . 19730 1 46 . 1 1 144 144 ALA HB2 H 1 1.23 0.02 . 1 . . . . 144 ALA HB . 19730 1 47 . 1 1 144 144 ALA HB3 H 1 1.23 0.02 . 1 . . . . 144 ALA HB . 19730 1 48 . 1 1 144 144 ALA CB C 13 20.313 0.3 . 1 . . . . 144 ALA CB . 19730 1 49 . 1 1 155 155 ALA HB1 H 1 1.397 0.02 . 1 . . . . 155 ALA HB . 19730 1 50 . 1 1 155 155 ALA HB2 H 1 1.397 0.02 . 1 . . . . 155 ALA HB . 19730 1 51 . 1 1 155 155 ALA HB3 H 1 1.397 0.02 . 1 . . . . 155 ALA HB . 19730 1 52 . 1 1 155 155 ALA CB C 13 17.334 0.3 . 1 . . . . 155 ALA CB . 19730 1 stop_ save_