################################### # 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_PW2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2 _Assigned_chem_shift_list.Entry_ID 5494 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conds _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 $PW2_1 . 5494 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 HIS H H 1 7.97 . . 1 . . . . . . . . 5494 1 2 . 1 1 1 1 HIS HA H 1 4.22 . . 1 . . . . . . . . 5494 1 3 . 1 1 1 1 HIS HB3 H 1 3.24 . . 2 . . . . . . . . 5494 1 4 . 1 1 1 1 HIS HB2 H 1 3.12 . . 2 . . . . . . . . 5494 1 5 . 1 1 2 2 PRO HA H 1 4.54 . . 1 . . . . . . . . 5494 1 6 . 1 1 2 2 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 5494 1 7 . 1 1 2 2 PRO HB2 H 1 2.38 . . 1 . . . . . . . . 5494 1 8 . 1 1 2 2 PRO HG3 H 1 2.02 . . 2 . . . . . . . . 5494 1 9 . 1 1 2 2 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 5494 1 10 . 1 1 2 2 PRO HD3 H 1 3.79 . . 2 . . . . . . . . 5494 1 11 . 1 1 2 2 PRO HD2 H 1 3.48 . . 2 . . . . . . . . 5494 1 12 . 1 1 3 3 LEU H H 1 8.61 . . 1 . . . . . . . . 5494 1 13 . 1 1 3 3 LEU HA H 1 4.38 . . 1 . . . . . . . . 5494 1 14 . 1 1 3 3 LEU HB3 H 1 1.64 . . 1 . . . . . . . . 5494 1 15 . 1 1 3 3 LEU HB2 H 1 1.64 . . 1 . . . . . . . . 5494 1 16 . 1 1 3 3 LEU HD11 H 1 0.92 . . 2 . . . . . . . . 5494 1 17 . 1 1 3 3 LEU HD12 H 1 0.92 . . 2 . . . . . . . . 5494 1 18 . 1 1 3 3 LEU HD13 H 1 0.92 . . 2 . . . . . . . . 5494 1 19 . 1 1 4 4 LYS H H 1 8.27 . . 1 . . . . . . . . 5494 1 20 . 1 1 4 4 LYS HA H 1 4.21 . . 1 . . . . . . . . 5494 1 21 . 1 1 4 4 LYS HB3 H 1 1.70 . . 1 . . . . . . . . 5494 1 22 . 1 1 4 4 LYS HB2 H 1 1.70 . . 1 . . . . . . . . 5494 1 23 . 1 1 4 4 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 5494 1 24 . 1 1 4 4 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 5494 1 25 . 1 1 4 4 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 5494 1 26 . 1 1 4 4 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 5494 1 27 . 1 1 4 4 LYS HE3 H 1 2.89 . . 1 . . . . . . . . 5494 1 28 . 1 1 4 4 LYS HE2 H 1 2.89 . . 1 . . . . . . . . 5494 1 29 . 1 1 5 5 GLN H H 1 8.21 . . 1 . . . . . . . . 5494 1 30 . 1 1 5 5 GLN HA H 1 4.17 . . 1 . . . . . . . . 5494 1 31 . 1 1 5 5 GLN HB3 H 1 1.72 . . 1 . . . . . . . . 5494 1 32 . 1 1 5 5 GLN HB2 H 1 1.72 . . 1 . . . . . . . . 5494 1 33 . 1 1 5 5 GLN HG3 H 1 2.09 . . 1 . . . . . . . . 5494 1 34 . 1 1 5 5 GLN HG2 H 1 2.09 . . 1 . . . . . . . . 5494 1 35 . 1 1 6 6 TYR H H 1 8.12 . . 1 . . . . . . . . 5494 1 36 . 1 1 6 6 TYR HA H 1 4.23 . . 1 . . . . . . . . 5494 1 37 . 1 1 6 6 TYR HB3 H 1 2.71 . . 1 . . . . . . . . 5494 1 38 . 1 1 6 6 TYR HB2 H 1 2.71 . . 1 . . . . . . . . 5494 1 39 . 1 1 6 6 TYR HD1 H 1 6.98 . . 1 . . . . . . . . 5494 1 40 . 1 1 6 6 TYR HE1 H 1 6.80 . . 1 . . . . . . . . 5494 1 41 . 1 1 6 6 TYR HE2 H 1 6.80 . . 1 . . . . . . . . 5494 1 42 . 1 1 6 6 TYR HD2 H 1 6.98 . . 1 . . . . . . . . 5494 1 43 . 1 1 7 7 TRP H H 1 7.62 . . 1 . . . . . . . . 5494 1 44 . 1 1 7 7 TRP HA H 1 4.53 . . 1 . . . . . . . . 5494 1 45 . 1 1 7 7 TRP HB3 H 1 3.22 . . 2 . . . . . . . . 5494 1 46 . 1 1 7 7 TRP HB2 H 1 3.12 . . 2 . . . . . . . . 5494 1 47 . 1 1 7 7 TRP HD1 H 1 7.24 . . 1 . . . . . . . . 5494 1 48 . 1 1 7 7 TRP HE1 H 1 10.21 . . 1 . . . . . . . . 5494 1 49 . 1 1 8 8 TRP H H 1 7.45 . . 1 . . . . . . . . 5494 1 50 . 1 1 8 8 TRP HA H 1 4.41 . . 1 . . . . . . . . 5494 1 51 . 1 1 8 8 TRP HB3 H 1 3.04 . . 2 . . . . . . . . 5494 1 52 . 1 1 8 8 TRP HB2 H 1 2.79 . . 2 . . . . . . . . 5494 1 53 . 1 1 8 8 TRP HD1 H 1 7.02 . . 1 . . . . . . . . 5494 1 54 . 1 1 8 8 TRP HE1 H 1 10.10 . . 1 . . . . . . . . 5494 1 55 . 1 1 9 9 ARG H H 1 7.52 . . 1 . . . . . . . . 5494 1 56 . 1 1 9 9 ARG HA H 1 4.35 . . 1 . . . . . . . . 5494 1 57 . 1 1 9 9 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 5494 1 58 . 1 1 9 9 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 5494 1 59 . 1 1 9 9 ARG HG3 H 1 1.40 . . 1 . . . . . . . . 5494 1 60 . 1 1 9 9 ARG HG2 H 1 1.40 . . 1 . . . . . . . . 5494 1 61 . 1 1 9 9 ARG HD3 H 1 3.04 . . 1 . . . . . . . . 5494 1 62 . 1 1 9 9 ARG HD2 H 1 3.04 . . 1 . . . . . . . . 5494 1 63 . 1 1 9 9 ARG HE H 1 7.53 . . 1 . . . . . . . . 5494 1 64 . 1 1 10 10 PRO HA H 1 4.26 . . 1 . . . . . . . . 5494 1 65 . 1 1 10 10 PRO HB3 H 1 2.27 . . 1 . . . . . . . . 5494 1 66 . 1 1 10 10 PRO HB2 H 1 2.27 . . 1 . . . . . . . . 5494 1 67 . 1 1 10 10 PRO HG3 H 1 1.96 . . 1 . . . . . . . . 5494 1 68 . 1 1 10 10 PRO HG2 H 1 1.96 . . 1 . . . . . . . . 5494 1 69 . 1 1 10 10 PRO HD3 H 1 3.49 . . 1 . . . . . . . . 5494 1 70 . 1 1 10 10 PRO HD2 H 1 3.49 . . 1 . . . . . . . . 5494 1 71 . 1 1 11 11 SER H H 1 8.36 . . 1 . . . . . . . . 5494 1 72 . 1 1 11 11 SER HA H 1 4.36 . . 1 . . . . . . . . 5494 1 73 . 1 1 11 11 SER HB3 H 1 3.85 . . 1 . . . . . . . . 5494 1 74 . 1 1 11 11 SER HB2 H 1 3.85 . . 1 . . . . . . . . 5494 1 75 . 1 1 12 12 ILE H H 1 8.33 . . 1 . . . . . . . . 5494 1 76 . 1 1 12 12 ILE HA H 1 4.19 . . 1 . . . . . . . . 5494 1 77 . 1 1 12 12 ILE HB H 1 1.70 . . 1 . . . . . . . . 5494 1 78 . 1 1 12 12 ILE HG13 H 1 1.30 . . 1 . . . . . . . . 5494 1 79 . 1 1 12 12 ILE HG12 H 1 1.30 . . 1 . . . . . . . . 5494 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_PW2-40SDS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2-40SDS _Assigned_chem_shift_list.Entry_ID 5494 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conds _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 $PW2-40SDS . 5494 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 HIS H H 1 7.96 . . 1 . . . . . . . . 5494 2 2 . 1 1 1 1 HIS HA H 1 4.43 . . 1 . . . . . . . . 5494 2 3 . 1 1 1 1 HIS HB3 H 1 3.19 . . 2 . . . . . . . . 5494 2 4 . 1 1 1 1 HIS HB2 H 1 3.05 . . 2 . . . . . . . . 5494 2 5 . 1 1 1 1 HIS HD2 H 1 7.18 . . 3 . . . . . . . . 5494 2 6 . 1 1 1 1 HIS HE1 H 1 8.51 . . 3 . . . . . . . . 5494 2 7 . 1 1 2 2 PRO HA H 1 4.54 . . 1 . . . . . . . . 5494 2 8 . 1 1 2 2 PRO HB3 H 1 2.42 . . 2 . . . . . . . . 5494 2 9 . 1 1 2 2 PRO HB2 H 1 1.89 . . 2 . . . . . . . . 5494 2 10 . 1 1 2 2 PRO HG3 H 1 2.03 . . 2 . . . . . . . . 5494 2 11 . 1 1 2 2 PRO HG2 H 1 1.97 . . 2 . . . . . . . . 5494 2 12 . 1 1 2 2 PRO HD3 H 1 3.31 . . 2 . . . . . . . . 5494 2 13 . 1 1 2 2 PRO HD2 H 1 3.54 . . 2 . . . . . . . . 5494 2 14 . 1 1 3 3 LEU H H 1 8.41 . . 1 . . . . . . . . 5494 2 15 . 1 1 3 3 LEU HA H 1 4.43 . . 1 . . . . . . . . 5494 2 16 . 1 1 3 3 LEU HB3 H 1 1.88 . . 2 . . . . . . . . 5494 2 17 . 1 1 3 3 LEU HB2 H 1 1.68 . . 2 . . . . . . . . 5494 2 18 . 1 1 3 3 LEU HG H 1 1.61 . . 1 . . . . . . . . 5494 2 19 . 1 1 3 3 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 5494 2 20 . 1 1 3 3 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 5494 2 21 . 1 1 3 3 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 5494 2 22 . 1 1 4 4 LYS H H 1 7.86 . . 1 . . . . . . . . 5494 2 23 . 1 1 4 4 LYS HA H 1 3.99 . . 1 . . . . . . . . 5494 2 24 . 1 1 4 4 LYS HB3 H 1 1.69 . . 2 . . . . . . . . 5494 2 25 . 1 1 4 4 LYS HB2 H 1 1.68 . . 2 . . . . . . . . 5494 2 26 . 1 1 4 4 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 5494 2 27 . 1 1 4 4 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 5494 2 28 . 1 1 4 4 LYS HD3 H 1 1.57 . . 1 . . . . . . . . 5494 2 29 . 1 1 4 4 LYS HD2 H 1 1.57 . . 1 . . . . . . . . 5494 2 30 . 1 1 4 4 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 5494 2 31 . 1 1 4 4 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 5494 2 32 . 1 1 4 4 LYS HZ1 H 1 6.95 . . 1 . . . . . . . . 5494 2 33 . 1 1 4 4 LYS HZ2 H 1 6.95 . . 1 . . . . . . . . 5494 2 34 . 1 1 4 4 LYS HZ3 H 1 6.95 . . 1 . . . . . . . . 5494 2 35 . 1 1 5 5 GLN H H 1 7.96 . . 1 . . . . . . . . 5494 2 36 . 1 1 5 5 GLN HA H 1 4.09 . . 1 . . . . . . . . 5494 2 37 . 1 1 5 5 GLN HB3 H 1 1.71 . . 1 . . . . . . . . 5494 2 38 . 1 1 5 5 GLN HB2 H 1 1.71 . . 1 . . . . . . . . 5494 2 39 . 1 1 5 5 GLN HG3 H 1 2.00 . . 2 . . . . . . . . 5494 2 40 . 1 1 5 5 GLN HG2 H 1 1.92 . . 2 . . . . . . . . 5494 2 41 . 1 1 5 5 GLN HE21 H 1 6.73 . . 2 . . . . . . . . 5494 2 42 . 1 1 5 5 GLN HE22 H 1 7.27 . . 2 . . . . . . . . 5494 2 43 . 1 1 6 6 TYR H H 1 7.89 . . 1 . . . . . . . . 5494 2 44 . 1 1 6 6 TYR HA H 1 4.10 . . 1 . . . . . . . . 5494 2 45 . 1 1 6 6 TYR HB3 H 1 2.81 . . 2 . . . . . . . . 5494 2 46 . 1 1 6 6 TYR HB2 H 1 2.73 . . 2 . . . . . . . . 5494 2 47 . 1 1 6 6 TYR HD1 H 1 6.97 . . 3 . . . . . . . . 5494 2 48 . 1 1 6 6 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 5494 2 49 . 1 1 6 6 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 5494 2 50 . 1 1 6 6 TYR HD2 H 1 6.96 . . 3 . . . . . . . . 5494 2 51 . 1 1 7 7 TRP H H 1 7.66 . . 1 . . . . . . . . 5494 2 52 . 1 1 7 7 TRP HA H 1 4.43 . . 1 . . . . . . . . 5494 2 53 . 1 1 7 7 TRP HB3 H 1 3.05 . . 2 . . . . . . . . 5494 2 54 . 1 1 7 7 TRP HB2 H 1 2.60 . . 2 . . . . . . . . 5494 2 55 . 1 1 7 7 TRP HD1 H 1 6.82 . . 1 . . . . . . . . 5494 2 56 . 1 1 7 7 TRP HE1 H 1 9.84 . . 3 . . . . . . . . 5494 2 57 . 1 1 7 7 TRP HZ2 H 1 7.35 . . 3 . . . . . . . . 5494 2 58 . 1 1 7 7 TRP HH2 H 1 7.03 . . 1 . . . . . . . . 5494 2 59 . 1 1 7 7 TRP HZ3 H 1 6.91 . . 3 . . . . . . . . 5494 2 60 . 1 1 7 7 TRP HE3 H 1 7.22 . . 3 . . . . . . . . 5494 2 61 . 1 1 8 8 TRP H H 1 7.45 . . 1 . . . . . . . . 5494 2 62 . 1 1 8 8 TRP HA H 1 4.33 . . 1 . . . . . . . . 5494 2 63 . 1 1 8 8 TRP HB3 H 1 3.24 . . 2 . . . . . . . . 5494 2 64 . 1 1 8 8 TRP HB2 H 1 3.30 . . 2 . . . . . . . . 5494 2 65 . 1 1 8 8 TRP HD1 H 1 7.24 . . 1 . . . . . . . . 5494 2 66 . 1 1 8 8 TRP HE1 H 1 9.91 . . 3 . . . . . . . . 5494 2 67 . 1 1 8 8 TRP HZ2 H 1 7.37 . . 3 . . . . . . . . 5494 2 68 . 1 1 8 8 TRP HH2 H 1 7.04 . . 1 . . . . . . . . 5494 2 69 . 1 1 8 8 TRP HZ3 H 1 6.98 . . 3 . . . . . . . . 5494 2 70 . 1 1 8 8 TRP HE3 H 1 6.83 . . 3 . . . . . . . . 5494 2 71 . 1 1 9 9 ARG H H 1 7.67 . . 1 . . . . . . . . 5494 2 72 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 5494 2 73 . 1 1 9 9 ARG HB3 H 1 1.57 . . 1 . . . . . . . . 5494 2 74 . 1 1 9 9 ARG HB2 H 1 1.57 . . 1 . . . . . . . . 5494 2 75 . 1 1 9 9 ARG HG3 H 1 1.26 . . 2 . . . . . . . . 5494 2 76 . 1 1 9 9 ARG HG2 H 1 1.19 . . 2 . . . . . . . . 5494 2 77 . 1 1 9 9 ARG HD3 H 1 3.00 . . 2 . . . . . . . . 5494 2 78 . 1 1 9 9 ARG HD2 H 1 2.92 . . 2 . . . . . . . . 5494 2 79 . 1 1 9 9 ARG HE H 1 6.91 . . 1 . . . . . . . . 5494 2 80 . 1 1 9 9 ARG HH21 H 1 7.22 . . 1 . . . . . . . . 5494 2 81 . 1 1 9 9 ARG HH22 H 1 7.22 . . 1 . . . . . . . . 5494 2 82 . 1 1 10 10 PRO HA H 1 4.24 . . 1 . . . . . . . . 5494 2 83 . 1 1 10 10 PRO HB3 H 1 2.20 . . 2 . . . . . . . . 5494 2 84 . 1 1 10 10 PRO HB2 H 1 1.91 . . 2 . . . . . . . . 5494 2 85 . 1 1 10 10 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 5494 2 86 . 1 1 10 10 PRO HG2 H 1 1.78 . . 2 . . . . . . . . 5494 2 87 . 1 1 10 10 PRO HD3 H 1 3.45 . . 2 . . . . . . . . 5494 2 88 . 1 1 10 10 PRO HD2 H 1 3.40 . . 2 . . . . . . . . 5494 2 89 . 1 1 11 11 SER H H 1 8.14 . . 1 . . . . . . . . 5494 2 90 . 1 1 11 11 SER HA H 1 4.33 . . 1 . . . . . . . . 5494 2 91 . 1 1 11 11 SER HB3 H 1 3.80 . . 1 . . . . . . . . 5494 2 92 . 1 1 11 11 SER HB2 H 1 3.80 . . 1 . . . . . . . . 5494 2 93 . 1 1 12 12 ILE H H 1 7.96 . . 1 . . . . . . . . 5494 2 94 . 1 1 12 12 ILE HA H 1 4.42 . . 1 . . . . . . . . 5494 2 95 . 1 1 12 12 ILE HB H 1 1.91 . . 1 . . . . . . . . 5494 2 96 . 1 1 12 12 ILE HG13 H 1 1.26 . . 1 . . . . . . . . 5494 2 97 . 1 1 12 12 ILE HG12 H 1 1.26 . . 1 . . . . . . . . 5494 2 98 . 1 1 12 12 ILE HD11 H 1 0.74 . . 1 . . . . . . . . 5494 2 99 . 1 1 12 12 ILE HD12 H 1 0.74 . . 1 . . . . . . . . 5494 2 100 . 1 1 12 12 ILE HD13 H 1 0.74 . . 1 . . . . . . . . 5494 2 101 . 1 1 12 12 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 5494 2 102 . 1 1 12 12 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 5494 2 103 . 1 1 12 12 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 5494 2 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_PW2-160SDS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2-160SDS _Assigned_chem_shift_list.Entry_ID 5494 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conds _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 . . 3 $PW2-160SDS . 5494 3 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 HIS H H 1 7.99 . . 1 . . . . . . . . 5494 3 2 . 1 1 1 1 HIS HA H 1 4.47 . . 1 . . . . . . . . 5494 3 3 . 1 1 1 1 HIS HB3 H 1 3.09 . . 2 . . . . . . . . 5494 3 4 . 1 1 1 1 HIS HB2 H 1 3.24 . . 2 . . . . . . . . 5494 3 5 . 1 1 1 1 HIS HD2 H 1 7.23 . . 3 . . . . . . . . 5494 3 6 . 1 1 1 1 HIS HE2 H 1 7.74 . . 3 . . . . . . . . 5494 3 7 . 1 1 2 2 PRO HA H 1 4.59 . . 1 . . . . . . . . 5494 3 8 . 1 1 2 2 PRO HB3 H 1 2.46 . . 2 . . . . . . . . 5494 3 9 . 1 1 2 2 PRO HB2 H 1 1.94 . . 2 . . . . . . . . 5494 3 10 . 1 1 2 2 PRO HG3 H 1 2.08 . . 2 . . . . . . . . 5494 3 11 . 1 1 2 2 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 5494 3 12 . 1 1 2 2 PRO HD3 H 1 3.57 . . 2 . . . . . . . . 5494 3 13 . 1 1 2 2 PRO HD2 H 1 3.34 . . 2 . . . . . . . . 5494 3 14 . 1 1 3 3 LEU H H 1 8.44 . . 1 . . . . . . . . 5494 3 15 . 1 1 3 3 LEU HA H 1 4.48 . . 1 . . . . . . . . 5494 3 16 . 1 1 3 3 LEU HB3 H 1 1.92 . . 2 . . . . . . . . 5494 3 17 . 1 1 3 3 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 5494 3 18 . 1 1 3 3 LEU HG H 1 1.67 . . 1 . . . . . . . . 5494 3 19 . 1 1 3 3 LEU HD11 H 1 0.91 . . 2 . . . . . . . . 5494 3 20 . 1 1 3 3 LEU HD12 H 1 0.91 . . 2 . . . . . . . . 5494 3 21 . 1 1 3 3 LEU HD13 H 1 0.91 . . 2 . . . . . . . . 5494 3 22 . 1 1 4 4 LYS H H 1 7.87 . . 1 . . . . . . . . 5494 3 23 . 1 1 4 4 LYS HA H 1 4.01 . . 1 . . . . . . . . 5494 3 24 . 1 1 4 4 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 5494 3 25 . 1 1 4 4 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 5494 3 26 . 1 1 4 4 LYS HG3 H 1 1.32 . . 2 . . . . . . . . 5494 3 27 . 1 1 4 4 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 5494 3 28 . 1 1 4 4 LYS HD2 H 1 1.59 . . 2 . . . . . . . . 5494 3 29 . 1 1 4 4 LYS HE2 H 1 2.90 . . 2 . . . . . . . . 5494 3 30 . 1 1 4 4 LYS HZ1 H 1 7.37 . . 1 . . . . . . . . 5494 3 31 . 1 1 4 4 LYS HZ2 H 1 7.37 . . 1 . . . . . . . . 5494 3 32 . 1 1 4 4 LYS HZ3 H 1 7.37 . . 1 . . . . . . . . 5494 3 33 . 1 1 5 5 GLN H H 1 7.97 . . 1 . . . . . . . . 5494 3 34 . 1 1 5 5 GLN HA H 1 4.13 . . 1 . . . . . . . . 5494 3 35 . 1 1 5 5 GLN HB3 H 1 1.75 . . 2 . . . . . . . . 5494 3 36 . 1 1 5 5 GLN HG2 H 1 2.00 . . 2 . . . . . . . . 5494 3 37 . 1 1 5 5 GLN HE21 H 1 6.75 . . 2 . . . . . . . . 5494 3 38 . 1 1 5 5 GLN HE22 H 1 7.29 . . 2 . . . . . . . . 5494 3 39 . 1 1 6 6 TYR H H 1 7.88 . . 1 . . . . . . . . 5494 3 40 . 1 1 6 6 TYR HA H 1 4.22 . . 1 . . . . . . . . 5494 3 41 . 1 1 6 6 TYR HB3 H 1 2.78 . . 2 . . . . . . . . 5494 3 42 . 1 1 6 6 TYR HB2 H 1 2.89 . . 2 . . . . . . . . 5494 3 43 . 1 1 6 6 TYR HD1 H 1 7.02 . . 3 . . . . . . . . 5494 3 44 . 1 1 6 6 TYR HE1 H 1 6.79 . . 3 . . . . . . . . 5494 3 45 . 1 1 7 7 TRP H H 1 7.68 . . 1 . . . . . . . . 5494 3 46 . 1 1 7 7 TRP HA H 1 4.49 . . 1 . . . . . . . . 5494 3 47 . 1 1 7 7 TRP HB3 H 1 3.26 . . 2 . . . . . . . . 5494 3 48 . 1 1 7 7 TRP HD1 H 1 7.25 . . 1 . . . . . . . . 5494 3 49 . 1 1 7 7 TRP HE1 H 1 9.92 . . 3 . . . . . . . . 5494 3 50 . 1 1 7 7 TRP HZ2 H 1 7.41 . . 3 . . . . . . . . 5494 3 51 . 1 1 7 7 TRP HH2 H 1 7.08 . . 1 . . . . . . . . 5494 3 52 . 1 1 7 7 TRP HZ3 H 1 7.03 . . 3 . . . . . . . . 5494 3 53 . 1 1 7 7 TRP HE3 H 1 7.49 . . 3 . . . . . . . . 5494 3 54 . 1 1 8 8 TRP H H 1 7.07 . . 1 . . . . . . . . 5494 3 55 . 1 1 8 8 TRP HA H 1 4.38 . . 1 . . . . . . . . 5494 3 56 . 1 1 8 8 TRP HB3 H 1 2.72 . . 2 . . . . . . . . 5494 3 57 . 1 1 8 8 TRP HB2 H 1 3.09 . . 2 . . . . . . . . 5494 3 58 . 1 1 8 8 TRP HD1 H 1 6.92 . . 1 . . . . . . . . 5494 3 59 . 1 1 8 8 TRP HE1 H 1 9.85 . . 3 . . . . . . . . 5494 3 60 . 1 1 8 8 TRP HZ2 H 1 7.40 . . 3 . . . . . . . . 5494 3 61 . 1 1 8 8 TRP HH2 H 1 6.95 . . 1 . . . . . . . . 5494 3 62 . 1 1 8 8 TRP HZ3 H 1 7.07 . . 3 . . . . . . . . 5494 3 63 . 1 1 8 8 TRP HE3 H 1 7.30 . . 3 . . . . . . . . 5494 3 64 . 1 1 9 9 ARG H H 1 6.92 . . 1 . . . . . . . . 5494 3 65 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 5494 3 66 . 1 1 9 9 ARG HB3 H 1 1.61 . . 2 . . . . . . . . 5494 3 67 . 1 1 9 9 ARG HG3 H 1 1.32 . . 2 . . . . . . . . 5494 3 68 . 1 1 9 9 ARG HG2 H 1 1.30 . . 2 . . . . . . . . 5494 3 69 . 1 1 9 9 ARG HD3 H 1 3.08 . . 2 . . . . . . . . 5494 3 70 . 1 1 9 9 ARG HD2 H 1 2.98 . . 2 . . . . . . . . 5494 3 71 . 1 1 9 9 ARG HE H 1 6.97 . . 1 . . . . . . . . 5494 3 72 . 1 1 9 9 ARG HH21 H 1 6.94 . . 1 . . . . . . . . 5494 3 73 . 1 1 10 10 PRO HA H 1 4.26 . . 1 . . . . . . . . 5494 3 74 . 1 1 10 10 PRO HB3 H 1 2.25 . . 2 . . . . . . . . 5494 3 75 . 1 1 10 10 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 5494 3 76 . 1 1 10 10 PRO HG3 H 1 1.88 . . 2 . . . . . . . . 5494 3 77 . 1 1 10 10 PRO HG2 H 1 1.82 . . 2 . . . . . . . . 5494 3 78 . 1 1 10 10 PRO HD3 H 1 3.48 . . 2 . . . . . . . . 5494 3 79 . 1 1 10 10 PRO HD2 H 1 3.40 . . 2 . . . . . . . . 5494 3 80 . 1 1 11 11 SER H H 1 8.15 . . 1 . . . . . . . . 5494 3 81 . 1 1 11 11 SER HA H 1 4.37 . . 1 . . . . . . . . 5494 3 82 . 1 1 11 11 SER HB3 H 1 3.84 . . 2 . . . . . . . . 5494 3 83 . 1 1 12 12 ILE H H 1 7.99 . . 1 . . . . . . . . 5494 3 84 . 1 1 12 12 ILE HA H 1 4.47 . . 1 . . . . . . . . 5494 3 stop_ save_