################################### # 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 25134 _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 . _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' . . . 25134 1 2 '3D HNCA' . . . 25134 1 3 '3D HN(CO)CA' . . . 25134 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 2 2 PHE CA C 13 56.893 0.000 . . . . . . . 2 PHE CA . 25134 1 2 . 1 1 3 3 ALA H H 1 8.266 0.000 . . . . . . . 3 ALA H . 25134 1 3 . 1 1 3 3 ALA CA C 13 51.059 0.000 . . . . . . . 3 ALA CA . 25134 1 4 . 1 1 3 3 ALA N N 15 124.491 0.000 . . . . . . . 3 ALA N . 25134 1 5 . 1 1 4 4 GLU H H 1 8.733 0.000 . . . . . . . 4 GLU H . 25134 1 6 . 1 1 4 4 GLU CA C 13 57.708 0.000 . . . . . . . 4 GLU CA . 25134 1 7 . 1 1 4 4 GLU N N 15 118.832 0.000 . . . . . . . 4 GLU N . 25134 1 8 . 1 1 5 5 PHE CA C 13 56.492 0.000 . . . . . . . 5 PHE CA . 25134 1 9 . 1 1 6 6 LEU H H 1 8.699 0.000 . . . . . . . 6 LEU H . 25134 1 10 . 1 1 6 6 LEU CA C 13 52.794 0.000 . . . . . . . 6 LEU CA . 25134 1 11 . 1 1 6 6 LEU N N 15 125.811 0.000 . . . . . . . 6 LEU N . 25134 1 12 . 1 1 7 7 PRO CA C 13 62.009 0.000 . . . . . . . 7 PRO CA . 25134 1 13 . 1 1 8 8 LEU H H 1 8.115 0.000 . . . . . . . 8 LEU H . 25134 1 14 . 1 1 8 8 LEU CA C 13 54.096 0.000 . . . . . . . 8 LEU CA . 25134 1 15 . 1 1 8 8 LEU N N 15 123.076 0.000 . . . . . . . 8 LEU N . 25134 1 16 . 1 1 9 9 PHE H H 1 7.492 0.000 . . . . . . . 9 PHE H . 25134 1 17 . 1 1 9 9 PHE N N 15 128.328 0.000 . . . . . . . 9 PHE N . 25134 1 18 . 1 1 12 12 PHE H H 1 8.077 0.000 . . . . . . . 12 PHE H . 25134 1 19 . 1 1 12 12 PHE CA C 13 56.605 0.000 . . . . . . . 12 PHE CA . 25134 1 20 . 1 1 12 12 PHE N N 15 116.906 0.000 . . . . . . . 12 PHE N . 25134 1 21 . 1 1 13 13 GLY H H 1 8.599 0.000 . . . . . . . 13 GLY H . 25134 1 22 . 1 1 13 13 GLY CA C 13 43.141 0.000 . . . . . . . 13 GLY CA . 25134 1 23 . 1 1 13 13 GLY N N 15 107.890 0.000 . . . . . . . 13 GLY N . 25134 1 24 . 1 1 15 15 ARG CA C 13 55.281 0.000 . . . . . . . 15 ARG CA . 25134 1 25 . 1 1 16 16 MET H H 1 9.359 0.000 . . . . . . . 16 MET H . 25134 1 26 . 1 1 16 16 MET CA C 13 58.769 0.000 . . . . . . . 16 MET CA . 25134 1 27 . 1 1 16 16 MET N N 15 127.824 0.000 . . . . . . . 16 MET N . 25134 1 28 . 1 1 17 17 HIS H H 1 8.757 0.000 . . . . . . . 17 HIS H . 25134 1 29 . 1 1 17 17 HIS CA C 13 55.241 0.000 . . . . . . . 17 HIS CA . 25134 1 30 . 1 1 17 17 HIS N N 15 118.400 0.000 . . . . . . . 17 HIS N . 25134 1 31 . 1 1 18 18 ILE H H 1 8.051 0.000 . . . . . . . 18 ILE H . 25134 1 32 . 1 1 18 18 ILE CA C 13 60.652 0.000 . . . . . . . 18 ILE CA . 25134 1 33 . 1 1 18 18 ILE N N 15 122.626 0.000 . . . . . . . 18 ILE N . 25134 1 34 . 1 1 19 19 LEU H H 1 8.199 0.000 . . . . . . . 19 LEU H . 25134 1 35 . 1 1 19 19 LEU CA C 13 54.727 0.000 . . . . . . . 19 LEU CA . 25134 1 36 . 1 1 19 19 LEU N N 15 126.771 0.000 . . . . . . . 19 LEU N . 25134 1 37 . 1 1 20 20 LYS H H 1 7.791 0.000 . . . . . . . 20 LYS H . 25134 1 38 . 1 1 20 20 LYS CA C 13 57.380 0.000 . . . . . . . 20 LYS CA . 25134 1 39 . 1 1 20 20 LYS N N 15 127.634 0.000 . . . . . . . 20 LYS N . 25134 1 stop_ save_