################################### # 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 51040 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ERD_A_backbone _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 51040 1 2 '2D 1H-1H NOESY' . . . 51040 1 3 '2D 1H-15N HSQC' . . . 51040 1 4 '2D 1H-13C HSQC' . . . 51040 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 2 $software_2 . . 51040 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 1 1 ASP H H 1 8.82 0.01 . 1 . . . . . 1 ASP H . 51040 1 2 . 1 . 1 1 1 ASP HA H 1 4.31 0.01 . 1 . . . . . 1 ASP HA . 51040 1 3 . 1 . 1 1 1 ASP CA C 13 53.14 0.3 . 1 . . . . . 1 ASP CA . 51040 1 4 . 1 . 1 2 2 ARG H H 1 8.82 0.01 . 1 . . . . . 2 ARG H . 51040 1 5 . 1 . 1 2 2 ARG HA H 1 4.36 0.01 . 1 . . . . . 2 ARG HA . 51040 1 6 . 1 . 1 2 2 ARG CA C 13 56.69 0.3 . 1 . . . . . 2 ARG CA . 51040 1 7 . 1 . 1 2 2 ARG N N 15 121.29 0.3 . 1 . . . . . 2 ARG N . 51040 1 8 . 1 . 1 3 3 GLY H H 1 8.44 0.01 . 1 . . . . . 3 GLY H . 51040 1 9 . 1 . 1 3 3 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 3 GLY HA2 . 51040 1 10 . 1 . 1 3 3 GLY HA3 H 1 3.90 0.01 . 1 . . . . . 3 GLY HA3 . 51040 1 11 . 1 . 1 3 3 GLY CA C 13 45.34 0.3 . 1 . . . . . 3 GLY CA . 51040 1 12 . 1 . 1 3 3 GLY N N 15 110.00 0.3 . 1 . . . . . 3 GLY N . 51040 1 13 . 1 . 1 4 4 LEU H H 1 8.09 0.01 . 1 . . . . . 4 LEU H . 51040 1 14 . 1 . 1 4 4 LEU HA H 1 4.27 0.01 . 1 . . . . . 4 LEU HA . 51040 1 15 . 1 . 1 4 4 LEU CA C 13 55.41 0.3 . 1 . . . . . 4 LEU CA . 51040 1 16 . 1 . 1 4 4 LEU N N 15 121.72 0.3 . 1 . . . . . 4 LEU N . 51040 1 17 . 1 . 1 5 5 PHE H H 1 8.23 0.01 . 1 . . . . . 5 PHE H . 51040 1 18 . 1 . 1 5 5 PHE HA H 1 4.55 0.01 . 1 . . . . . 5 PHE HA . 51040 1 19 . 1 . 1 5 5 PHE CA C 13 58.17 0.3 . 1 . . . . . 5 PHE CA . 51040 1 20 . 1 . 1 5 5 PHE N N 15 120.27 0.3 . 1 . . . . . 5 PHE N . 51040 1 21 . 1 . 1 6 6 ASP H H 1 8.18 0.01 . 1 . . . . . 6 ASP H . 51040 1 22 . 1 . 1 6 6 ASP HA H 1 4.60 0.01 . 1 . . . . . 6 ASP HA . 51040 1 23 . 1 . 1 6 6 ASP CA C 13 53.15 0.3 . 1 . . . . . 6 ASP CA . 51040 1 24 . 1 . 1 6 6 ASP N N 15 120.88 0.3 . 1 . . . . . 6 ASP N . 51040 1 25 . 1 . 1 7 7 PHE H H 1 8.09 0.01 . 1 . . . . . 7 PHE H . 51040 1 26 . 1 . 1 7 7 PHE HA H 1 4.55 0.01 . 1 . . . . . 7 PHE HA . 51040 1 27 . 1 . 1 7 7 PHE CA C 13 57.65 0.3 . 1 . . . . . 7 PHE CA . 51040 1 28 . 1 . 1 7 7 PHE N N 15 120.88 0.3 . 1 . . . . . 7 PHE N . 51040 1 29 . 1 . 1 8 8 LEU H H 1 8.13 0.01 . 1 . . . . . 8 LEU H . 51040 1 30 . 1 . 1 8 8 LEU HA H 1 4.27 0.01 . 1 . . . . . 8 LEU HA . 51040 1 31 . 1 . 1 8 8 LEU CA C 13 55.41 0.3 . 1 . . . . . 8 LEU CA . 51040 1 32 . 1 . 1 8 8 LEU N N 15 123.41 0.3 . 1 . . . . . 8 LEU N . 51040 1 33 . 1 . 1 9 9 GLY H H 1 7.91 0.01 . 1 . . . . . 9 GLY H . 51040 1 34 . 1 . 1 9 9 GLY HA2 H 1 3.87 0.01 . 2 . . . . . 9 GLY HA2 . 51040 1 35 . 1 . 1 9 9 GLY HA3 H 1 3.87 0.01 . 2 . . . . . 9 GLY HA3 . 51040 1 36 . 1 . 1 9 9 GLY CA C 13 45.41 0.3 . 1 . . . . . 9 GLY CA . 51040 1 37 . 1 . 1 9 9 GLY N N 15 108.79 0.3 . 1 . . . . . 9 GLY N . 51040 1 38 . 1 . 1 10 10 LYS H H 1 8.07 0.01 . 1 . . . . . 10 LYS H . 51040 1 39 . 1 . 1 10 10 LYS HA H 1 4.30 0.01 . 1 . . . . . 10 LYS HA . 51040 1 40 . 1 . 1 10 10 LYS CA C 13 56.28 0.3 . 1 . . . . . 10 LYS CA . 51040 1 41 . 1 . 1 10 10 LYS N N 15 120.81 0.3 . 1 . . . . . 10 LYS N . 51040 1 42 . 1 . 1 11 11 LYS H H 1 8.35 0.01 . 1 . . . . . 11 LYS H . 51040 1 43 . 1 . 1 11 11 LYS HA H 1 4.30 0.01 . 1 . . . . . 11 LYS HA . 51040 1 44 . 1 . 1 11 11 LYS CA C 13 56.38 0.3 . 1 . . . . . 11 LYS CA . 51040 1 45 . 1 . 1 11 11 LYS N N 15 123.00 0.3 . 1 . . . . . 11 LYS N . 51040 1 46 . 1 . 1 12 12 LYS H H 1 8.37 0.01 . 1 . . . . . 12 LYS H . 51040 1 47 . 1 . 1 12 12 LYS HA H 1 4.24 0.01 . 1 . . . . . 12 LYS HA . 51040 1 48 . 1 . 1 12 12 LYS CA C 13 56.31 0.3 . 1 . . . . . 12 LYS CA . 51040 1 49 . 1 . 1 12 12 LYS N N 15 123.91 0.3 . 1 . . . . . 12 LYS N . 51040 1 stop_ save_