################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5734 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5734 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.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 GLY H H 1 8.28 0.02 . 1 . . . . . . . . 5734 1 2 . 1 1 1 1 GLY HA2 H 1 3.95 0.02 . 1 . . . . . . . . 5734 1 3 . 1 1 1 1 GLY HA3 H 1 3.95 0.02 . 1 . . . . . . . . 5734 1 4 . 1 1 2 2 SER H H 1 8.29 0.02 . 1 . . . . . . . . 5734 1 5 . 1 1 2 2 SER HA H 1 4.50 0.02 . 1 . . . . . . . . 5734 1 6 . 1 1 2 2 SER HB2 H 1 3.85 0.02 . 1 . . . . . . . . 5734 1 7 . 1 1 2 2 SER HB3 H 1 3.85 0.02 . 1 . . . . . . . . 5734 1 8 . 1 1 3 3 VAL H H 1 8.19 0.02 . 1 . . . . . . . . 5734 1 9 . 1 1 3 3 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . 5734 1 10 . 1 1 3 3 VAL HB H 1 2.07 0.02 . 1 . . . . . . . . 5734 1 11 . 1 1 3 3 VAL HG11 H 1 0.92 0.02 . 1 . . . . . . . . 5734 1 12 . 1 1 3 3 VAL HG12 H 1 0.92 0.02 . 1 . . . . . . . . 5734 1 13 . 1 1 3 3 VAL HG13 H 1 0.92 0.02 . 1 . . . . . . . . 5734 1 14 . 1 1 3 3 VAL HG21 H 1 0.92 0.02 . 1 . . . . . . . . 5734 1 15 . 1 1 3 3 VAL HG22 H 1 0.92 0.02 . 1 . . . . . . . . 5734 1 16 . 1 1 3 3 VAL HG23 H 1 0.92 0.02 . 1 . . . . . . . . 5734 1 17 . 1 1 4 4 VAL H H 1 8.26 0.02 . 1 . . . . . . . . 5734 1 18 . 1 1 4 4 VAL HA H 1 4.12 0.02 . 1 . . . . . . . . 5734 1 19 . 1 1 4 4 VAL HB H 1 2.00 0.02 . 1 . . . . . . . . 5734 1 20 . 1 1 4 4 VAL HG11 H 1 0.83 0.02 . 1 . . . . . . . . 5734 1 21 . 1 1 4 4 VAL HG12 H 1 0.83 0.02 . 1 . . . . . . . . 5734 1 22 . 1 1 4 4 VAL HG13 H 1 0.83 0.02 . 1 . . . . . . . . 5734 1 23 . 1 1 4 4 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5734 1 24 . 1 1 4 4 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5734 1 25 . 1 1 4 4 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5734 1 26 . 1 1 5 5 THR H H 1 8.17 0.02 . 1 . . . . . . . . 5734 1 27 . 1 1 5 5 THR HA H 1 4.29 0.02 . 1 . . . . . . . . 5734 1 28 . 1 1 5 5 THR HB H 1 4.10 0.02 . 1 . . . . . . . . 5734 1 29 . 1 1 5 5 THR HG21 H 1 1.14 0.02 . 1 . . . . . . . . 5734 1 30 . 1 1 5 5 THR HG22 H 1 1.14 0.02 . 1 . . . . . . . . 5734 1 31 . 1 1 5 5 THR HG23 H 1 1.14 0.02 . 1 . . . . . . . . 5734 1 32 . 1 1 6 6 TYR H H 1 8.28 0.02 . 1 . . . . . . . . 5734 1 33 . 1 1 6 6 TYR HA H 1 4.56 0.02 . 1 . . . . . . . . 5734 1 34 . 1 1 6 6 TYR HB2 H 1 3.00 0.02 . 1 . . . . . . . . 5734 1 35 . 1 1 6 6 TYR HB3 H 1 3.00 0.02 . 1 . . . . . . . . 5734 1 36 . 1 1 6 6 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5734 1 37 . 1 1 6 6 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 5734 1 38 . 1 1 6 6 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 5734 1 39 . 1 1 6 6 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 5734 1 40 . 1 1 7 7 ARG H H 1 8.25 0.02 . 1 . . . . . . . . 5734 1 41 . 1 1 7 7 ARG HA H 1 4.23 0.02 . 1 . . . . . . . . 5734 1 42 . 1 1 7 7 ARG HB2 H 1 1.81 0.02 . 1 . . . . . . . . 5734 1 43 . 1 1 7 7 ARG HB3 H 1 1.81 0.02 . 1 . . . . . . . . 5734 1 44 . 1 1 7 7 ARG HG2 H 1 1.55 0.02 . 1 . . . . . . . . 5734 1 45 . 1 1 7 7 ARG HG3 H 1 1.65 0.02 . 1 . . . . . . . . 5734 1 46 . 1 1 7 7 ARG HD2 H 1 3.16 0.02 . 1 . . . . . . . . 5734 1 47 . 1 1 7 7 ARG HD3 H 1 3.16 0.02 . 1 . . . . . . . . 5734 1 48 . 1 1 7 7 ARG HH11 H 1 7.16 0.02 . 2 . . . . . . . . 5734 1 49 . 1 1 7 7 ARG HH21 H 1 7.16 0.02 . 2 . . . . . . . . 5734 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_chemical_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_2 _Assigned_chem_shift_list.Entry_ID 5734 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_2 . 5734 2 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.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 GLY H H 1 7.73 0.02 . 1 . . . . . . . . 5734 2 2 . 1 1 1 1 GLY HA2 H 1 3.93 0.02 . 1 . . . . . . . . 5734 2 3 . 1 1 1 1 GLY HA3 H 1 3.93 0.02 . 1 . . . . . . . . 5734 2 4 . 1 1 2 2 SER H H 1 7.91 0.02 . 1 . . . . . . . . 5734 2 5 . 1 1 2 2 SER HA H 1 4.50 0.02 . 1 . . . . . . . . 5734 2 6 . 1 1 2 2 SER HB2 H 1 3.98 0.02 . 1 . . . . . . . . 5734 2 7 . 1 1 2 2 SER HB3 H 1 3.87 0.02 . 1 . . . . . . . . 5734 2 8 . 1 1 3 3 VAL H H 1 7.80 0.02 . 1 . . . . . . . . 5734 2 9 . 1 1 3 3 VAL HA H 1 4.03 0.02 . 1 . . . . . . . . 5734 2 10 . 1 1 3 3 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . 5734 2 11 . 1 1 3 3 VAL HG11 H 1 1.80 0.02 . 1 . . . . . . . . 5734 2 12 . 1 1 3 3 VAL HG12 H 1 1.80 0.02 . 1 . . . . . . . . 5734 2 13 . 1 1 3 3 VAL HG13 H 1 1.80 0.02 . 1 . . . . . . . . 5734 2 14 . 1 1 3 3 VAL HG21 H 1 1.80 0.02 . 1 . . . . . . . . 5734 2 15 . 1 1 3 3 VAL HG22 H 1 1.80 0.02 . 1 . . . . . . . . 5734 2 16 . 1 1 3 3 VAL HG23 H 1 1.80 0.02 . 1 . . . . . . . . 5734 2 17 . 1 1 4 4 VAL H H 1 7.55 0.02 . 1 . . . . . . . . 5734 2 18 . 1 1 4 4 VAL HA H 1 4.03 0.02 . 1 . . . . . . . . 5734 2 19 . 1 1 4 4 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . 5734 2 20 . 1 1 4 4 VAL HG11 H 1 1.00 0.02 . 1 . . . . . . . . 5734 2 21 . 1 1 4 4 VAL HG12 H 1 1.00 0.02 . 1 . . . . . . . . 5734 2 22 . 1 1 4 4 VAL HG13 H 1 1.00 0.02 . 1 . . . . . . . . 5734 2 23 . 1 1 4 4 VAL HG21 H 1 1.00 0.02 . 1 . . . . . . . . 5734 2 24 . 1 1 4 4 VAL HG22 H 1 1.00 0.02 . 1 . . . . . . . . 5734 2 25 . 1 1 4 4 VAL HG23 H 1 1.00 0.02 . 1 . . . . . . . . 5734 2 26 . 1 1 5 5 THR H H 1 7.58 0.02 . 1 . . . . . . . . 5734 2 27 . 1 1 5 5 THR HA H 1 4.25 0.02 . 1 . . . . . . . . 5734 2 28 . 1 1 5 5 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 5734 2 29 . 1 1 5 5 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 5734 2 30 . 1 1 5 5 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 5734 2 31 . 1 1 6 6 TYR H H 1 7.69 0.02 . 1 . . . . . . . . 5734 2 32 . 1 1 6 6 TYR HA H 1 4.53 0.02 . 1 . . . . . . . . 5734 2 33 . 1 1 6 6 TYR HB2 H 1 3.09 0.02 . 1 . . . . . . . . 5734 2 34 . 1 1 6 6 TYR HB3 H 1 3.09 0.02 . 1 . . . . . . . . 5734 2 35 . 1 1 6 6 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5734 2 36 . 1 1 6 6 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 5734 2 37 . 1 1 6 6 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 5734 2 38 . 1 1 6 6 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 5734 2 39 . 1 1 7 7 ARG H H 1 7.68 0.02 . 1 . . . . . . . . 5734 2 40 . 1 1 7 7 ARG HA H 1 4.31 0.02 . 1 . . . . . . . . 5734 2 41 . 1 1 7 7 ARG HB2 H 1 1.90 0.02 . 1 . . . . . . . . 5734 2 42 . 1 1 7 7 ARG HB3 H 1 1.90 0.02 . 1 . . . . . . . . 5734 2 43 . 1 1 7 7 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 5734 2 44 . 1 1 7 7 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . 5734 2 45 . 1 1 7 7 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 5734 2 46 . 1 1 7 7 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 5734 2 47 . 1 1 7 7 ARG HH11 H 1 7.01 0.02 . 2 . . . . . . . . 5734 2 48 . 1 1 7 7 ARG HH21 H 1 7.01 0.02 . 2 . . . . . . . . 5734 2 stop_ save_