################################### # 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 30545 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 30545 1 2 '2D 1H-13C CT HSQC' . . . 30545 1 3 '3D CBCA(CO)NH' . . . 30545 1 4 '3D HNCACB' . . . 30545 1 5 '3D TOCSY-HSQC' . . . 30545 1 6 '13CA SQ CPMG' . . . 30545 1 7 '13CA SQ CPMG' . . . 30545 1 8 '15N SQ CPMG' . . . 30545 1 9 '15N SQ CPMG' . . . 30545 1 10 '1HN PRE' . . . 30545 1 11 '13CA SQ CPMG' . . . 30545 1 12 '15N SQ CPMG' . . . 30545 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.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 3 3 LEU CA C 13 57.849 0.310 . 1 . . . . A 3 LEU CA . 30545 1 2 . 1 1 3 3 LEU N N 15 122.695 0.430 . 1 . . . . A 3 LEU N . 30545 1 3 . 1 1 4 4 GLU CA C 13 60.385 0.190 . 1 . . . . A 4 GLU CA . 30545 1 4 . 1 1 4 4 GLU N N 15 118.330 0.390 . 1 . . . . A 4 GLU N . 30545 1 5 . 1 1 5 5 LYS CA C 13 59.476 0.140 . 1 . . . . A 5 LYS CA . 30545 1 6 . 1 1 5 5 LYS N N 15 119.959 0.190 . 1 . . . . A 5 LYS N . 30545 1 7 . 1 1 6 6 LEU CA C 13 58.510 0.560 . 1 . . . . A 6 LEU CA . 30545 1 8 . 1 1 6 6 LEU N N 15 121.945 0.370 . 1 . . . . A 6 LEU N . 30545 1 9 . 1 1 7 7 MET CA C 13 58.103 0.310 . 1 . . . . A 7 MET CA . 30545 1 10 . 1 1 8 8 LYS CA C 13 59.042 0.130 . 1 . . . . A 8 LYS CA . 30545 1 11 . 1 1 8 8 LYS N N 15 119.674 0.210 . 1 . . . . A 8 LYS N . 30545 1 12 . 1 1 9 9 ALA CA C 13 55.134 0.090 . 1 . . . . A 9 ALA CA . 30545 1 13 . 1 1 9 9 ALA N N 15 123.040 0.380 . 1 . . . . A 9 ALA N . 30545 1 14 . 1 1 10 10 PHE CA C 13 60.896 0.150 . 1 . . . . A 10 PHE CA . 30545 1 15 . 1 1 10 10 PHE N N 15 119.002 0.350 . 1 . . . . A 10 PHE N . 30545 1 16 . 1 1 11 11 GLU CA C 13 59.574 0.180 . 1 . . . . A 11 GLU CA . 30545 1 17 . 1 1 12 12 SER CA C 13 60.839 0.090 . 1 . . . . A 12 SER CA . 30545 1 18 . 1 1 12 12 SER N N 15 114.563 0.390 . 1 . . . . A 12 SER N . 30545 1 19 . 1 1 13 13 LEU CA C 13 58.189 0.110 . 1 . . . . A 13 LEU CA . 30545 1 20 . 1 1 13 13 LEU N N 15 122.925 0.360 . 1 . . . . A 13 LEU N . 30545 1 21 . 1 1 14 14 LYS CA C 13 58.805 0.100 . 1 . . . . A 14 LYS CA . 30545 1 22 . 1 1 14 14 LYS N N 15 119.848 0.370 . 1 . . . . A 14 LYS N . 30545 1 23 . 1 1 15 15 SER CA C 13 60.844 0.090 . 1 . . . . A 15 SER CA . 30545 1 24 . 1 1 15 15 SER N N 15 114.147 0.390 . 1 . . . . A 15 SER N . 30545 1 25 . 1 1 16 16 PHE CA C 13 59.857 0.080 . 1 . . . . A 16 PHE CA . 30545 1 26 . 1 1 17 17 GLN CA C 13 57.800 0.130 . 1 . . . . A 17 GLN CA . 30545 1 27 . 1 1 17 17 GLN N N 15 119.005 0.390 . 1 . . . . A 17 GLN N . 30545 1 28 . 1 1 18 18 GLN CA C 13 56.643 0.140 . 1 . . . . A 18 GLN CA . 30545 1 29 . 1 1 18 18 GLN N N 15 119.250 0.380 . 1 . . . . A 18 GLN N . 30545 1 30 . 1 1 19 19 GLN CA C 13 57.188 0.150 . 1 . . . . A 19 GLN CA . 30545 1 31 . 1 1 19 19 GLN N N 15 119.402 0.380 . 1 . . . . A 19 GLN N . 30545 1 32 . 1 1 20 20 GLN CA C 13 56.089 0.140 . 1 . . . . A 20 GLN CA . 30545 1 33 . 1 1 20 20 GLN N N 15 119.368 0.380 . 1 . . . . A 20 GLN N . 30545 1 34 . 1 1 21 21 GLN CA C 13 55.859 0.140 . 1 . . . . A 21 GLN CA . 30545 1 35 . 1 1 22 22 GLN CA C 13 55.885 0.140 . 1 . . . . A 22 GLN CA . 30545 1 36 . 1 1 22 22 GLN N N 15 121.794 0.360 . 1 . . . . A 22 GLN N . 30545 1 37 . 1 1 23 23 GLN CA C 13 57.140 0.140 . 1 . . . . A 23 GLN CA . 30545 1 stop_ save_