################################### # 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 51595 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name P5-9 _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-1H TOCSY' . . . 51595 1 2 '2D 1H-1H NOESY' . . . 51595 1 3 '2D 1H-13C HSQC' . . . 51595 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 . . 51595 1 2 $software_2 . . 51595 1 3 $software_3 . . 51595 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 4 4 GLY H H 1 8.712 0.000 . 1 . . . . . 4 GLY H . 51595 1 2 . 1 . 1 4 4 GLY HA2 H 1 3.958 0.000 . 1 . . . . . 4 GLY HA2 . 51595 1 3 . 1 . 1 6 6 SER H H 1 8.575 0.000 . 1 . . . . . 6 SER H . 51595 1 4 . 1 . 1 6 6 SER HB2 H 1 3.914 0.000 . 1 . . . . . 6 SER HB2 . 51595 1 5 . 1 . 1 7 7 LEU H H 1 8.430 0.000 . 1 . . . . . 7 LEU H . 51595 1 6 . 1 . 1 7 7 LEU HA H 1 4.323 0.000 . 1 . . . . . 7 LEU HA . 51595 1 7 . 1 . 1 7 7 LEU HB2 H 1 1.640 0.000 . 1 . . . . . 7 LEU HB2 . 51595 1 8 . 1 . 1 7 7 LEU HD11 H 1 0.883 0.000 . 2 . . . . . 7 LEU HD11 . 51595 1 9 . 1 . 1 7 7 LEU HD12 H 1 0.883 0.000 . 2 . . . . . 7 LEU HD12 . 51595 1 10 . 1 . 1 7 7 LEU HD13 H 1 0.883 0.000 . 2 . . . . . 7 LEU HD13 . 51595 1 11 . 1 . 1 7 7 LEU HD21 H 1 0.939 0.000 . 2 . . . . . 7 LEU HD21 . 51595 1 12 . 1 . 1 7 7 LEU HD22 H 1 0.939 0.000 . 2 . . . . . 7 LEU HD22 . 51595 1 13 . 1 . 1 7 7 LEU HD23 H 1 0.939 0.000 . 2 . . . . . 7 LEU HD23 . 51595 1 14 . 1 . 1 11 11 GLN H H 1 8.301 0.000 . 1 . . . . . 11 GLN H . 51595 1 15 . 1 . 1 11 11 GLN HA H 1 4.209 0.000 . 1 . . . . . 11 GLN HA . 51595 1 16 . 1 . 1 11 11 GLN HB2 H 1 2.101 0.000 . 1 . . . . . 11 GLN HB2 . 51595 1 17 . 1 . 1 11 11 GLN HG2 H 1 2.396 0.000 . 2 . . . . . 11 GLN HG2 . 51595 1 18 . 1 . 1 11 11 GLN HG3 H 1 2.462 0.000 . 2 . . . . . 11 GLN HG3 . 51595 1 19 . 1 . 1 11 11 GLN CA C 13 57.119 0.000 . 1 . . . . . 11 GLN CA . 51595 1 20 . 1 . 1 11 11 GLN N N 15 119.347 0.000 . 1 . . . . . 11 GLN N . 51595 1 21 . 1 . 1 12 12 LEU H H 1 8.172 0.001 . 1 . . . . . 12 LEU H . 51595 1 22 . 1 . 1 12 12 LEU HA H 1 4.246 0.000 . 1 . . . . . 12 LEU HA . 51595 1 23 . 1 . 1 12 12 LEU HB2 H 1 1.682 0.000 . 1 . . . . . 12 LEU HB2 . 51595 1 24 . 1 . 1 12 12 LEU HG H 1 1.648 0.000 . 1 . . . . . 12 LEU HG . 51595 1 25 . 1 . 1 12 12 LEU HD11 H 1 0.906 0.000 . 1 . . . . . 12 LEU HD11 . 51595 1 26 . 1 . 1 12 12 LEU HD12 H 1 0.906 0.000 . 1 . . . . . 12 LEU HD12 . 51595 1 27 . 1 . 1 12 12 LEU HD13 H 1 0.906 0.000 . 1 . . . . . 12 LEU HD13 . 51595 1 28 . 1 . 1 16 16 GLN H H 1 8.126 0.001 . 1 . . . . . 16 GLN H . 51595 1 29 . 1 . 1 16 16 GLN HA H 1 4.244 0.002 . 1 . . . . . 16 GLN HA . 51595 1 30 . 1 . 1 16 16 GLN HB2 H 1 2.009 0.000 . 2 . . . . . 16 GLN HB2 . 51595 1 31 . 1 . 1 16 16 GLN HB3 H 1 2.108 0.000 . 2 . . . . . 16 GLN HB3 . 51595 1 32 . 1 . 1 16 16 GLN HG2 H 1 2.424 0.000 . 1 . . . . . 16 GLN HG2 . 51595 1 33 . 1 . 1 16 16 GLN CA C 13 56.290 0.000 . 1 . . . . . 16 GLN CA . 51595 1 34 . 1 . 1 16 16 GLN N N 15 118.807 0.000 . 1 . . . . . 16 GLN N . 51595 1 35 . 1 . 1 19 19 TYR H H 1 7.863 0.000 . 1 . . . . . 19 TYR H . 51595 1 36 . 1 . 1 19 19 TYR HA H 1 4.369 0.000 . 1 . . . . . 19 TYR HA . 51595 1 37 . 1 . 1 19 19 TYR HB2 H 1 3.091 0.000 . 2 . . . . . 19 TYR HB2 . 51595 1 38 . 1 . 1 19 19 TYR HB3 H 1 2.852 0.000 . 2 . . . . . 19 TYR HB3 . 51595 1 39 . 1 . 1 19 19 TYR N N 15 109.415 0.000 . 1 . . . . . 19 TYR N . 51595 1 stop_ save_