################################### # 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 54045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31isoD_RT _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' . . . 54045 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 . . 54045 1 2 $software_2 . . 54045 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 24 24 ARG H H 1 8.045 . . 1 . . . . . 24 ARG H . 54045 1 2 . 1 . 1 24 24 ARG N N 15 123.291 . . 1 . . . . . 24 ARG N . 54045 1 3 . 1 . 1 25 25 TYR H H 1 8.950 . . 1 . . . . . 25 TYR H . 54045 1 4 . 1 . 1 25 25 TYR N N 15 123.049 . . 1 . . . . . 25 TYR N . 54045 1 5 . 1 . 1 26 26 ARG H H 1 8.246 . . 1 . . . . . 26 ARG H . 54045 1 6 . 1 . 1 26 26 ARG N N 15 123.205 . . 1 . . . . . 26 ARG N . 54045 1 7 . 1 . 1 27 27 PHE H H 1 9.525 . . 1 . . . . . 27 PHE H . 54045 1 8 . 1 . 1 27 27 PHE N N 15 122.042 . . 1 . . . . . 27 PHE N . 54045 1 9 . 1 . 1 28 28 THR H H 1 9.111 . . 1 . . . . . 28 THR H . 54045 1 10 . 1 . 1 28 28 THR N N 15 111.519 . . 1 . . . . . 28 THR N . 54045 1 11 . 1 . 1 29 29 ASP H H 1 7.490 . . 1 . . . . . 29 ASP H . 54045 1 12 . 1 . 1 29 29 ASP N N 15 120.282 . . 1 . . . . . 29 ASP N . 54045 1 13 . 1 . 1 31 31 GLU H H 1 8.011 . . 1 . . . . . 31 GLU H . 54045 1 14 . 1 . 1 31 31 GLU N N 15 117.801 . . 1 . . . . . 31 GLU N . 54045 1 15 . 1 . 1 34 34 ARG H H 1 8.257 . . 1 . . . . . 34 ARG H . 54045 1 16 . 1 . 1 34 34 ARG N N 15 115.910 . . 1 . . . . . 34 ARG N . 54045 1 17 . 1 . 1 35 35 ARG H H 1 8.112 . . 1 . . . . . 35 ARG H . 54045 1 18 . 1 . 1 35 35 ARG N N 15 121.354 . . 1 . . . . . 35 ARG N . 54045 1 19 . 1 . 1 40 40 TRP HE1 H 1 9.972 . . 1 . . . . . 40 TRP HE1 . 54045 1 20 . 1 . 1 40 40 TRP NE1 N 15 128.942 . . 1 . . . . . 40 TRP NE1 . 54045 1 21 . 1 . 1 41 41 ALA H H 1 8.567 . . 1 . . . . . 41 ALA H . 54045 1 22 . 1 . 1 41 41 ALA N N 15 122.909 . . 1 . . . . . 41 ALA N . 54045 1 23 . 1 . 1 49 49 VAL H H 1 8.647 . . 1 . . . . . 49 VAL H . 54045 1 24 . 1 . 1 49 49 VAL N N 15 127.394 . . 1 . . . . . 49 VAL N . 54045 1 25 . 1 . 1 50 50 THR H H 1 9.335 . . 1 . . . . . 50 THR H . 54045 1 26 . 1 . 1 50 50 THR N N 15 120.543 . . 1 . . . . . 50 THR N . 54045 1 27 . 1 . 1 51 51 GLN HE21 H 1 6.605 . . . . . . . . 51 GLN HE21 . 54045 1 28 . 1 . 1 51 51 GLN HE22 H 1 7.369 . . . . . . . . 51 GLN HE22 . 54045 1 29 . 1 . 1 51 51 GLN NE2 N 15 110.996 . . 1 . . . . . 51 GLN NE2 . 54045 1 30 . 1 . 1 53 53 GLY H H 1 8.373 . . 1 . . . . . 53 GLY H . 54045 1 31 . 1 . 1 53 53 GLY N N 15 115.083 . . 1 . . . . . 53 GLY N . 54045 1 32 . 1 . 1 56 56 TRP H H 1 9.052 . . 1 . . . . . 56 TRP H . 54045 1 33 . 1 . 1 56 56 TRP HE1 H 1 9.988 . . 1 . . . . . 56 TRP HE1 . 54045 1 34 . 1 . 1 56 56 TRP N N 15 121.764 . . 1 . . . . . 56 TRP N . 54045 1 35 . 1 . 1 56 56 TRP NE1 N 15 129.350 . . 1 . . . . . 56 TRP NE1 . 54045 1 36 . 1 . 1 57 57 GLU H H 1 9.506 . . 1 . . . . . 57 GLU H . 54045 1 37 . 1 . 1 57 57 GLU N N 15 122.578 . . 1 . . . . . 57 GLU N . 54045 1 38 . 1 . 1 58 58 VAL H H 1 9.450 . . 1 . . . . . 58 VAL H . 54045 1 39 . 1 . 1 58 58 VAL N N 15 124.285 . . 1 . . . . . 58 VAL N . 54045 1 40 . 1 . 1 59 59 GLU H H 1 9.233 . . 1 . . . . . 59 GLU H . 54045 1 41 . 1 . 1 59 59 GLU N N 15 128.968 . . 1 . . . . . 59 GLU N . 54045 1 42 . 1 . 1 60 60 VAL H H 1 8.794 . . 1 . . . . . 60 VAL H . 54045 1 43 . 1 . 1 60 60 VAL N N 15 127.020 . . 1 . . . . . 60 VAL N . 54045 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 54045 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name EHEE_rd2_0005_N31isoD_70C _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 2 '2D 1H-15N HSQC' . . . 54045 2 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 . . 54045 2 2 $software_2 . . 54045 2 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 32 32 GLU H H 1 7.703 . . 1 . . . . . 32 GLU H . 54045 2 2 . 1 . 1 32 32 GLU N N 15 119.630 . . 1 . . . . . 32 GLU N . 54045 2 3 . 1 . 1 33 33 ALA H H 1 7.133 . . 1 . . . . . 33 ALA H . 54045 2 4 . 1 . 1 33 33 ALA N N 15 120.982 . . 1 . . . . . 33 ALA N . 54045 2 5 . 1 . 1 34 34 ARG H H 1 8.002 . . 1 . . . . . 34 ARG H . 54045 2 6 . 1 . 1 34 34 ARG N N 15 115.842 . . 1 . . . . . 34 ARG N . 54045 2 7 . 1 . 1 37 37 ALA H H 1 8.265 . . 1 . . . . . 37 ALA H . 54045 2 8 . 1 . 1 37 37 ALA N N 15 119.034 . . 1 . . . . . 37 ALA N . 54045 2 9 . 1 . 1 39 39 GLU H H 1 7.614 . . 1 . . . . . 39 GLU H . 54045 2 10 . 1 . 1 39 39 GLU N N 15 119.963 . . 1 . . . . . 39 GLU N . 54045 2 11 . 1 . 1 41 41 ALA H H 1 8.410 . . 1 . . . . . 41 ALA H . 54045 2 12 . 1 . 1 41 41 ALA N N 15 123.003 . . 1 . . . . . 41 ALA N . 54045 2 13 . 1 . 1 56 56 TRP H H 1 8.822 . . 1 . . . . . 56 TRP H . 54045 2 14 . 1 . 1 56 56 TRP N N 15 121.431 . . 1 . . . . . 56 TRP N . 54045 2 15 . 1 . 1 58 58 VAL H H 1 9.124 . . 1 . . . . . 58 VAL H . 54045 2 16 . 1 . 1 58 58 VAL N N 15 123.693 . . 1 . . . . . 58 VAL N . 54045 2 17 . 1 . 1 60 60 VAL H H 1 8.398 . . 1 . . . . . 60 VAL H . 54045 2 18 . 1 . 1 60 60 VAL N N 15 125.853 . . 1 . . . . . 60 VAL N . 54045 2 19 . 1 . 1 61 61 ARG H H 1 8.615 . . 1 . . . . . 61 ARG H . 54045 2 20 . 1 . 1 61 61 ARG N N 15 131.096 . . 1 . . . . . 61 ARG N . 54045 2 stop_ save_