################################### # 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 34622 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-15N HSQC' . . . 34622 1 2 '3D 1H-15N NOESY' . . . 34622 1 3 '3D 1H-15N-NNH-NOESY' . . . 34622 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 7 7 ILE H H 1 8.082 0.02 . 1 . . . . A 7 ILE H . 34622 1 2 . 1 . 1 7 7 ILE N N 15 118.913 0.05 . 1 . . . . A 7 ILE N . 34622 1 3 . 1 . 1 8 8 LEU H H 1 8.007 0.02 . 1 . . . . A 8 LEU H . 34622 1 4 . 1 . 1 8 8 LEU N N 15 121.944 0.05 . 1 . . . . A 8 LEU N . 34622 1 5 . 1 . 1 9 9 ASN H H 1 8.036 0.02 . 1 . . . . A 9 ASN H . 34622 1 6 . 1 . 1 9 9 ASN N N 15 117.021 0.05 . 1 . . . . A 9 ASN N . 34622 1 7 . 1 . 1 10 10 VAL H H 1 7.802 0.02 . 1 . . . . A 10 VAL H . 34622 1 8 . 1 . 1 10 10 VAL N N 15 119.365 0.05 . 1 . . . . A 10 VAL N . 34622 1 9 . 1 . 1 11 11 LEU H H 1 8.111 0.02 . 1 . . . . A 11 LEU H . 34622 1 10 . 1 . 1 11 11 LEU N N 15 120.058 0.05 . 1 . . . . A 11 LEU N . 34622 1 11 . 1 . 1 12 12 VAL H H 1 8.284 0.02 . 1 . . . . A 12 VAL H . 34622 1 12 . 1 . 1 12 12 VAL N N 15 118.919 0.05 . 1 . . . . A 12 VAL N . 34622 1 13 . 1 . 1 13 13 VAL H H 1 7.679 0.02 . 1 . . . . A 13 VAL H . 34622 1 14 . 1 . 1 13 13 VAL N N 15 119.388 0.05 . 1 . . . . A 13 VAL N . 34622 1 15 . 1 . 1 14 14 LEU H H 1 8.47 0.02 . 1 . . . . A 14 LEU H . 34622 1 16 . 1 . 1 14 14 LEU N N 15 119.055 0.05 . 1 . . . . A 14 LEU N . 34622 1 17 . 1 . 1 15 15 GLY H H 1 8.706 0.02 . 1 . . . . A 15 GLY H . 34622 1 18 . 1 . 1 15 15 GLY N N 15 107.34 0.05 . 1 . . . . A 15 GLY N . 34622 1 19 . 1 . 1 16 16 VAL H H 1 8.421 0.02 . 1 . . . . A 16 VAL H . 34622 1 20 . 1 . 1 16 16 VAL N N 15 122.107 0.05 . 1 . . . . A 16 VAL N . 34622 1 21 . 1 . 1 17 17 VAL H H 1 8.336 0.02 . 1 . . . . A 17 VAL H . 34622 1 22 . 1 . 1 17 17 VAL N N 15 121.006 0.05 . 1 . . . . A 17 VAL N . 34622 1 23 . 1 . 1 18 18 LEU H H 1 8.535 0.02 . 1 . . . . A 18 LEU H . 34622 1 24 . 1 . 1 18 18 LEU N N 15 120.297 0.05 . 1 . . . . A 18 LEU N . 34622 1 25 . 1 . 1 19 19 LEU H H 1 8.561 0.02 . 1 . . . . A 19 LEU H . 34622 1 26 . 1 . 1 19 19 LEU N N 15 120.704 0.05 . 1 . . . . A 19 LEU N . 34622 1 27 . 1 . 1 20 20 GLY H H 1 8.904 0.02 . 1 . . . . A 20 GLY H . 34622 1 28 . 1 . 1 20 20 GLY N N 15 108.783 0.05 . 1 . . . . A 20 GLY N . 34622 1 29 . 1 . 1 21 21 GLN H H 1 8.506 0.02 . 1 . . . . A 21 GLN H . 34622 1 30 . 1 . 1 21 21 GLN N N 15 120.942 0.05 . 1 . . . . A 21 GLN N . 34622 1 31 . 1 . 1 22 22 PHE H H 1 7.988 0.02 . 1 . . . . A 22 PHE H . 34622 1 32 . 1 . 1 22 22 PHE N N 15 120.073 0.05 . 1 . . . . A 22 PHE N . 34622 1 33 . 1 . 1 23 23 VAL H H 1 8.368 0.02 . 1 . . . . A 23 VAL H . 34622 1 34 . 1 . 1 23 23 VAL N N 15 118.679 0.05 . 1 . . . . A 23 VAL N . 34622 1 35 . 1 . 1 24 24 VAL H H 1 8.38 0.02 . 1 . . . . A 24 VAL H . 34622 1 36 . 1 . 1 24 24 VAL N N 15 120.012 0.05 . 1 . . . . A 24 VAL N . 34622 1 37 . 1 . 1 25 25 ARG H H 1 7.961 0.02 . 1 . . . . A 25 ARG H . 34622 1 38 . 1 . 1 25 25 ARG N N 15 118.64 0.05 . 1 . . . . A 25 ARG N . 34622 1 39 . 1 . 1 26 26 ARG H H 1 7.713 0.02 . 1 . . . . A 26 ARG H . 34622 1 40 . 1 . 1 26 26 ARG N N 15 117.198 0.05 . 1 . . . . A 26 ARG N . 34622 1 41 . 1 . 1 27 27 PHE H H 1 7.885 0.02 . 1 . . . . A 27 PHE H . 34622 1 42 . 1 . 1 27 27 PHE N N 15 115.666 0.05 . 1 . . . . A 27 PHE N . 34622 1 43 . 1 . 1 28 28 PHE H H 1 7.841 0.02 . 1 . . . . A 28 PHE H . 34622 1 44 . 1 . 1 28 28 PHE N N 15 118.304 0.05 . 1 . . . . A 28 PHE N . 34622 1 45 . 1 . 1 29 29 LYS H H 1 7.844 0.02 . 1 . . . . A 29 LYS H . 34622 1 46 . 1 . 1 29 29 LYS N N 15 122.232 0.05 . 1 . . . . A 29 LYS N . 34622 1 47 . 1 . 1 30 30 SER H H 1 7.891 0.02 . 1 . . . . A 30 SER H . 34622 1 48 . 1 . 1 30 30 SER N N 15 124.179 0.05 . 1 . . . . A 30 SER N . 34622 1 stop_ save_