################################### # 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 50036 _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 HMQC' . . . 50036 1 2 '2D 1H-1H NOESY' . . . 50036 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 . . 50036 1 2 $software_2 . . 50036 1 3 $software_3 . . 50036 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 2 2 G H1 H 1 13.174 0.000 . 1 . . . . . 2 G H1 . 50036 1 2 . 1 . 1 2 2 G N1 N 15 148.580 0.000 . 1 . . . . . 2 G N1 . 50036 1 3 . 1 . 1 3 3 G H1 H 1 11.690 0.000 . 1 . . . . . 3 G H1 . 50036 1 4 . 1 . 1 3 3 G N1 N 15 145.569 0.000 . 1 . . . . . 3 G N1 . 50036 1 5 . 1 . 1 7 7 U H3 H 1 13.424 0.000 . 1 . . . . . 7 U H3 . 50036 1 6 . 1 . 1 7 7 U N3 N 15 161.739 0.000 . 1 . . . . . 7 U N3 . 50036 1 7 . 1 . 1 9 9 U H3 H 1 11.803 0.000 . 1 . . . . . 9 U H3 . 50036 1 8 . 1 . 1 9 9 U N3 N 15 158.947 0.000 . 1 . . . . . 9 U N3 . 50036 1 9 . 1 . 1 10 10 G H1 H 1 11.271 0.000 . 1 . . . . . 10 G H1 . 50036 1 10 . 1 . 1 10 10 G N1 N 15 143.856 0.000 . 1 . . . . . 10 G N1 . 50036 1 11 . 1 . 1 11 11 U H3 H 1 12.430 0.000 . 1 . . . . . 11 U H3 . 50036 1 12 . 1 . 1 11 11 U N3 N 15 159.442 0.000 . 1 . . . . . 11 U N3 . 50036 1 13 . 1 . 1 14 14 U H3 H 1 12.044 0.000 . 1 . . . . . 14 U H3 . 50036 1 14 . 1 . 1 14 14 U N3 N 15 160.246 0.000 . 1 . . . . . 14 U N3 . 50036 1 15 . 1 . 1 17 17 G H1 H 1 10.117 0.000 . 1 . . . . . 17 G H1 . 50036 1 16 . 1 . 1 17 17 G N1 N 15 143.574 0.000 . 1 . . . . . 17 G N1 . 50036 1 17 . 1 . 1 18 18 G H1 H 1 13.134 0.000 . 1 . . . . . 18 G H1 . 50036 1 18 . 1 . 1 18 18 G N1 N 15 147.712 0.000 . 1 . . . . . 18 G N1 . 50036 1 19 . 1 . 1 19 19 G H1 H 1 12.896 0.000 . 1 . . . . . 19 G H1 . 50036 1 20 . 1 . 1 19 19 G N1 N 15 148.775 0.000 . 1 . . . . . 19 G N1 . 50036 1 21 . 1 . 1 20 20 G H1 H 1 11.591 0.000 . 1 . . . . . 20 G H1 . 50036 1 22 . 1 . 1 20 20 G N1 N 15 145.356 0.000 . 1 . . . . . 20 G N1 . 50036 1 23 . 1 . 1 21 21 U H3 H 1 12.417 0.000 . 1 . . . . . 21 U H3 . 50036 1 24 . 1 . 1 21 21 U N3 N 15 160.158 0.000 . 1 . . . . . 21 U N3 . 50036 1 25 . 1 . 1 22 22 G H1 H 1 11.258 0.000 . 1 . . . . . 22 G H1 . 50036 1 26 . 1 . 1 22 22 G N1 N 15 143.802 0.000 . 1 . . . . . 22 G N1 . 50036 1 27 . 1 . 1 23 23 U H3 H 1 13.779 0.000 . 1 . . . . . 23 U H3 . 50036 1 28 . 1 . 1 23 23 U N3 N 15 162.556 0.000 . 1 . . . . . 23 U N3 . 50036 1 29 . 1 . 1 25 25 U H3 H 1 14.219 0.000 . 1 . . . . . 25 U H3 . 50036 1 30 . 1 . 1 25 25 U N3 N 15 162.419 0.000 . 1 . . . . . 25 U N3 . 50036 1 31 . 1 . 1 26 26 U H3 H 1 13.475 0.000 . 1 . . . . . 26 U H3 . 50036 1 32 . 1 . 1 26 26 U N3 N 15 162.710 0.000 . 1 . . . . . 26 U N3 . 50036 1 33 . 1 . 1 27 27 G H1 H 1 12.838 0.000 . 1 . . . . . 27 G H1 . 50036 1 34 . 1 . 1 27 27 G N1 N 15 147.769 0.000 . 1 . . . . . 27 G N1 . 50036 1 35 . 1 . 1 28 28 U H3 H 1 12.379 0.000 . 1 . . . . . 28 U H3 . 50036 1 36 . 1 . 1 28 28 U N3 N 15 159.285 0.000 . 1 . . . . . 28 U N3 . 50036 1 stop_ save_