################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4273 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . 4273 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 ARG HA H 1 4.06 . . 1 . . . . . . . . 4273 1 2 . 1 1 1 1 ARG HB2 H 1 1.92 . . 1 . . . . . . . . 4273 1 3 . 1 1 1 1 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 4273 1 4 . 1 1 1 1 ARG HG2 H 1 1.66 . . 1 . . . . . . . . 4273 1 5 . 1 1 1 1 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 4273 1 6 . 1 1 1 1 ARG HD2 H 1 3.22 . . 1 . . . . . . . . 4273 1 7 . 1 1 1 1 ARG HD3 H 1 3.22 . . 1 . . . . . . . . 4273 1 8 . 1 1 1 1 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 1 9 . 1 1 2 2 GLU H H 1 8.85 . . 1 . . . . . . . . 4273 1 10 . 1 1 2 2 GLU HA H 1 4.39 . . 1 . . . . . . . . 4273 1 11 . 1 1 2 2 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4273 1 12 . 1 1 2 2 GLU HB3 H 1 2.01 . . 1 . . . . . . . . 4273 1 13 . 1 1 2 2 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 4273 1 14 . 1 1 2 2 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4273 1 15 . 1 1 3 3 ARG H H 1 8.59 . . 1 . . . . . . . . 4273 1 16 . 1 1 3 3 ARG HA H 1 4.29 . . 1 . . . . . . . . 4273 1 17 . 1 1 3 3 ARG HB2 H 1 1.81 . . 1 . . . . . . . . 4273 1 18 . 1 1 3 3 ARG HB3 H 1 1.75 . . 1 . . . . . . . . 4273 1 19 . 1 1 3 3 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 4273 1 20 . 1 1 3 3 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 4273 1 21 . 1 1 3 3 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4273 1 22 . 1 1 3 3 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4273 1 23 . 1 1 3 3 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 24 . 1 1 4 4 ASP H H 1 8.37 . . 1 . . . . . . . . 4273 1 25 . 1 1 4 4 ASP HA H 1 4.59 . . 1 . . . . . . . . 4273 1 26 . 1 1 4 4 ASP HB2 H 1 2.76 . . 1 . . . . . . . . 4273 1 27 . 1 1 4 4 ASP HB3 H 1 2.76 . . 1 . . . . . . . . 4273 1 28 . 1 1 5 5 HIS H H 1 8.58 . . 1 . . . . . . . . 4273 1 29 . 1 1 5 5 HIS HA H 1 4.69 . . 1 . . . . . . . . 4273 1 30 . 1 1 5 5 HIS HB2 H 1 3.28 . . 1 . . . . . . . . 4273 1 31 . 1 1 5 5 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 1 32 . 1 1 5 5 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 33 . 1 1 5 5 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 34 . 1 1 6 6 GLU H H 1 8.33 . . 1 . . . . . . . . 4273 1 35 . 1 1 6 6 GLU HA H 1 4.31 . . 1 . . . . . . . . 4273 1 36 . 1 1 6 6 GLU HB2 H 1 2.05 . . 1 . . . . . . . . 4273 1 37 . 1 1 6 6 GLU HB3 H 1 1.96 . . 1 . . . . . . . . 4273 1 38 . 1 1 6 6 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 4273 1 39 . 1 1 6 6 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 4273 1 40 . 1 1 7 7 LEU H H 1 8.31 . . 1 . . . . . . . . 4273 1 41 . 1 1 7 7 LEU HA H 1 4.29 . . 1 . . . . . . . . 4273 1 42 . 1 1 7 7 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 4273 1 43 . 1 1 7 7 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 4273 1 44 . 1 1 7 7 LEU HG H 1 1.52 . . 1 . . . . . . . . 4273 1 45 . 1 1 7 7 LEU HD11 H 1 0.91 . . 1 . . . . . . . . 4273 1 46 . 1 1 7 7 LEU HD12 H 1 0.91 . . 1 . . . . . . . . 4273 1 47 . 1 1 7 7 LEU HD13 H 1 0.91 . . 1 . . . . . . . . 4273 1 48 . 1 1 7 7 LEU HD21 H 1 0.84 . . 1 . . . . . . . . 4273 1 49 . 1 1 7 7 LEU HD22 H 1 0.84 . . 1 . . . . . . . . 4273 1 50 . 1 1 7 7 LEU HD23 H 1 0.84 . . 1 . . . . . . . . 4273 1 51 . 1 1 8 8 ARG H H 1 8.28 . . 1 . . . . . . . . 4273 1 52 . 1 1 8 8 ARG HA H 1 4.27 . . 1 . . . . . . . . 4273 1 53 . 1 1 8 8 ARG HB2 H 1 1.75 . . 1 . . . . . . . . 4273 1 54 . 1 1 8 8 ARG HB3 H 1 1.71 . . 1 . . . . . . . . 4273 1 55 . 1 1 8 8 ARG HG2 H 1 1.58 . . 1 . . . . . . . . 4273 1 56 . 1 1 8 8 ARG HG3 H 1 1.58 . . 1 . . . . . . . . 4273 1 57 . 1 1 8 8 ARG HD2 H 1 3.16 . . 1 . . . . . . . . 4273 1 58 . 1 1 8 8 ARG HD3 H 1 3.16 . . 1 . . . . . . . . 4273 1 59 . 1 1 8 8 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 60 . 1 1 9 9 HIS H H 1 8.48 . . 1 . . . . . . . . 4273 1 61 . 1 1 9 9 HIS HA H 1 4.70 . . 1 . . . . . . . . 4273 1 62 . 1 1 9 9 HIS HB2 H 1 3.25 . . 1 . . . . . . . . 4273 1 63 . 1 1 9 9 HIS HB3 H 1 3.13 . . 1 . . . . . . . . 4273 1 64 . 1 1 9 9 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 65 . 1 1 9 9 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 66 . 1 1 10 10 ARG H H 1 8.42 . . 1 . . . . . . . . 4273 1 67 . 1 1 10 10 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 1 68 . 1 1 10 10 ARG HB2 H 1 1.79 . . 1 . . . . . . . . 4273 1 69 . 1 1 10 10 ARG HB3 H 1 1.73 . . 1 . . . . . . . . 4273 1 70 . 1 1 10 10 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4273 1 71 . 1 1 10 10 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4273 1 72 . 1 1 10 10 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4273 1 73 . 1 1 10 10 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4273 1 74 . 1 1 10 10 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 75 . 1 1 11 11 ARG H H 1 8.45 . . 1 . . . . . . . . 4273 1 76 . 1 1 11 11 ARG HA H 1 4.29 . . 1 . . . . . . . . 4273 1 77 . 1 1 11 11 ARG HB2 H 1 1.73 . . 1 . . . . . . . . 4273 1 78 . 1 1 11 11 ARG HB3 H 1 1.73 . . 1 . . . . . . . . 4273 1 79 . 1 1 11 11 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4273 1 80 . 1 1 11 11 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4273 1 81 . 1 1 11 11 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4273 1 82 . 1 1 11 11 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4273 1 83 . 1 1 11 11 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 84 . 1 1 12 12 HIS H H 1 8.65 . . 1 . . . . . . . . 4273 1 85 . 1 1 12 12 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 1 86 . 1 1 12 12 HIS HB2 H 1 3.22 . . 1 . . . . . . . . 4273 1 87 . 1 1 12 12 HIS HB3 H 1 3.14 . . 1 . . . . . . . . 4273 1 88 . 1 1 12 12 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 89 . 1 1 12 12 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 90 . 1 1 13 13 HIS H H 1 8.67 . . 1 . . . . . . . . 4273 1 91 . 1 1 13 13 HIS HA H 1 4.61 . . 1 . . . . . . . . 4273 1 92 . 1 1 13 13 HIS HB2 H 1 3.22 . . 1 . . . . . . . . 4273 1 93 . 1 1 13 13 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 1 94 . 1 1 13 13 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 95 . 1 1 13 13 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 96 . 1 1 14 14 HIS H H 1 8.70 . . 1 . . . . . . . . 4273 1 97 . 1 1 14 14 HIS HA H 1 4.60 . . 1 . . . . . . . . 4273 1 98 . 1 1 14 14 HIS HB2 H 1 3.19 . . 1 . . . . . . . . 4273 1 99 . 1 1 14 14 HIS HB3 H 1 3.19 . . 1 . . . . . . . . 4273 1 100 . 1 1 14 14 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 101 . 1 1 14 14 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 102 . 1 1 15 15 GLN H H 1 8.49 . . 1 . . . . . . . . 4273 1 103 . 1 1 15 15 GLN HA H 1 4.29 . . 1 . . . . . . . . 4273 1 104 . 1 1 15 15 GLN HB2 H 1 2.05 . . 1 . . . . . . . . 4273 1 105 . 1 1 15 15 GLN HB3 H 1 1.96 . . 1 . . . . . . . . 4273 1 106 . 1 1 15 15 GLN HG2 H 1 2.34 . . 1 . . . . . . . . 4273 1 107 . 1 1 15 15 GLN HG3 H 1 2.34 . . 1 . . . . . . . . 4273 1 108 . 1 1 15 15 GLN HE21 H 1 7.52 . . 1 . . . . . . . . 4273 1 109 . 1 1 15 15 GLN HE22 H 1 6.87 . . 1 . . . . . . . . 4273 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_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4273 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . 4273 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 ARG HA H 1 4.09 . . 1 . . . . . . . . 4273 2 2 . 1 1 1 1 ARG HB2 H 1 1.99 . . 1 . . . . . . . . 4273 2 3 . 1 1 1 1 ARG HB3 H 1 1.99 . . 1 . . . . . . . . 4273 2 4 . 1 1 1 1 ARG HG2 H 1 1.74 . . 1 . . . . . . . . 4273 2 5 . 1 1 1 1 ARG HG3 H 1 1.74 . . 1 . . . . . . . . 4273 2 6 . 1 1 1 1 ARG HD2 H 1 3.26 . . 1 . . . . . . . . 4273 2 7 . 1 1 1 1 ARG HD3 H 1 3.26 . . 1 . . . . . . . . 4273 2 8 . 1 1 1 1 ARG HE H 1 7.30 . . 1 . . . . . . . . 4273 2 9 . 1 1 2 2 GLU H H 1 8.81 . . 1 . . . . . . . . 4273 2 10 . 1 1 2 2 GLU HA H 1 4.46 . . 1 . . . . . . . . 4273 2 11 . 1 1 2 2 GLU HB2 H 1 2.16 . . 1 . . . . . . . . 4273 2 12 . 1 1 2 2 GLU HB3 H 1 2.06 . . 1 . . . . . . . . 4273 2 13 . 1 1 2 2 GLU HG2 H 1 2.51 . . 1 . . . . . . . . 4273 2 14 . 1 1 2 2 GLU HG3 H 1 2.51 . . 1 . . . . . . . . 4273 2 15 . 1 1 3 3 ARG H H 1 8.51 . . 1 . . . . . . . . 4273 2 16 . 1 1 3 3 ARG HA H 1 4.34 . . 1 . . . . . . . . 4273 2 17 . 1 1 3 3 ARG HB2 H 1 1.87 . . 1 . . . . . . . . 4273 2 18 . 1 1 3 3 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 4273 2 19 . 1 1 3 3 ARG HG2 H 1 1.69 . . 1 . . . . . . . . 4273 2 20 . 1 1 3 3 ARG HG3 H 1 1.69 . . 1 . . . . . . . . 4273 2 21 . 1 1 3 3 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4273 2 22 . 1 1 3 3 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 4273 2 23 . 1 1 3 3 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 2 24 . 1 1 4 4 ASP H H 1 8.25 . . 1 . . . . . . . . 4273 2 25 . 1 1 4 4 ASP HA H 1 4.64 . . 1 . . . . . . . . 4273 2 26 . 1 1 4 4 ASP HB2 H 1 2.83 . . 1 . . . . . . . . 4273 2 27 . 1 1 4 4 ASP HB3 H 1 2.83 . . 1 . . . . . . . . 4273 2 28 . 1 1 5 5 HIS H H 1 8.44 . . 1 . . . . . . . . 4273 2 29 . 1 1 5 5 HIS HA H 1 4.70 . . 1 . . . . . . . . 4273 2 30 . 1 1 5 5 HIS HB2 H 1 3.33 . . 1 . . . . . . . . 4273 2 31 . 1 1 5 5 HIS HB3 H 1 3.25 . . 1 . . . . . . . . 4273 2 32 . 1 1 5 5 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 33 . 1 1 5 5 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 34 . 1 1 6 6 GLU H H 1 8.26 . . 1 . . . . . . . . 4273 2 35 . 1 1 6 6 GLU HA H 1 4.33 . . 1 . . . . . . . . 4273 2 36 . 1 1 6 6 GLU HB2 H 1 2.14 . . 1 . . . . . . . . 4273 2 37 . 1 1 6 6 GLU HB3 H 1 2.07 . . 1 . . . . . . . . 4273 2 38 . 1 1 6 6 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 4273 2 39 . 1 1 6 6 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 4273 2 40 . 1 1 7 7 LEU H H 1 8.11 . . 1 . . . . . . . . 4273 2 41 . 1 1 7 7 LEU HA H 1 4.33 . . 1 . . . . . . . . 4273 2 42 . 1 1 7 7 LEU HB2 H 1 1.68 . . 1 . . . . . . . . 4273 2 43 . 1 1 7 7 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 4273 2 44 . 1 1 7 7 LEU HG H 1 1.60 . . 1 . . . . . . . . 4273 2 45 . 1 1 7 7 LEU HD11 H 1 0.95 . . 1 . . . . . . . . 4273 2 46 . 1 1 7 7 LEU HD12 H 1 0.95 . . 1 . . . . . . . . 4273 2 47 . 1 1 7 7 LEU HD13 H 1 0.95 . . 1 . . . . . . . . 4273 2 48 . 1 1 7 7 LEU HD21 H 1 0.89 . . 1 . . . . . . . . 4273 2 49 . 1 1 7 7 LEU HD22 H 1 0.89 . . 1 . . . . . . . . 4273 2 50 . 1 1 7 7 LEU HD23 H 1 0.89 . . 1 . . . . . . . . 4273 2 51 . 1 1 8 8 ARG H H 1 8.04 . . 1 . . . . . . . . 4273 2 52 . 1 1 8 8 ARG HA H 1 4.27 . . 1 . . . . . . . . 4273 2 53 . 1 1 8 8 ARG HB2 H 1 1.81 . . 1 . . . . . . . . 4273 2 54 . 1 1 8 8 ARG HB3 H 1 1.79 . . 1 . . . . . . . . 4273 2 55 . 1 1 8 8 ARG HG2 H 1 1.64 . . 1 . . . . . . . . 4273 2 56 . 1 1 8 8 ARG HG3 H 1 1.64 . . 1 . . . . . . . . 4273 2 57 . 1 1 8 8 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4273 2 58 . 1 1 8 8 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4273 2 59 . 1 1 8 8 ARG HE H 1 7.24 . . 1 . . . . . . . . 4273 2 60 . 1 1 9 9 HIS H H 1 8.25 . . 1 . . . . . . . . 4273 2 61 . 1 1 9 9 HIS HA H 1 4.74 . . 1 . . . . . . . . 4273 2 62 . 1 1 9 9 HIS HB2 H 1 3.33 . . 1 . . . . . . . . 4273 2 63 . 1 1 9 9 HIS HB3 H 1 3.20 . . 1 . . . . . . . . 4273 2 64 . 1 1 9 9 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 65 . 1 1 9 9 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 66 . 1 1 10 10 ARG H H 1 8.25 . . 1 . . . . . . . . 4273 2 67 . 1 1 10 10 ARG HA H 1 4.36 . . 1 . . . . . . . . 4273 2 68 . 1 1 10 10 ARG HB2 H 1 1.90 . . 1 . . . . . . . . 4273 2 69 . 1 1 10 10 ARG HB3 H 1 1.81 . . 1 . . . . . . . . 4273 2 70 . 1 1 10 10 ARG HG2 H 1 1.69 . . 1 . . . . . . . . 4273 2 71 . 1 1 10 10 ARG HG3 H 1 1.69 . . 1 . . . . . . . . 4273 2 72 . 1 1 10 10 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 2 73 . 1 1 10 10 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 2 74 . 1 1 10 10 ARG HE H 1 7.24 . . 1 . . . . . . . . 4273 2 75 . 1 1 11 11 ARG H H 1 8.27 . . 1 . . . . . . . . 4273 2 76 . 1 1 11 11 ARG HA H 1 4.32 . . 1 . . . . . . . . 4273 2 77 . 1 1 11 11 ARG HB2 H 1 1.84 . . 1 . . . . . . . . 4273 2 78 . 1 1 11 11 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4273 2 79 . 1 1 11 11 ARG HG2 H 1 1.67 . . 1 . . . . . . . . 4273 2 80 . 1 1 11 11 ARG HG3 H 1 1.67 . . 1 . . . . . . . . 4273 2 81 . 1 1 11 11 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 2 82 . 1 1 11 11 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 2 83 . 1 1 11 11 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 2 84 . 1 1 12 12 HIS H H 1 8.44 . . 1 . . . . . . . . 4273 2 85 . 1 1 12 12 HIS HA H 1 4.74 . . 1 . . . . . . . . 4273 2 86 . 1 1 12 12 HIS HB2 H 1 3.27 . . 1 . . . . . . . . 4273 2 87 . 1 1 12 12 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 2 88 . 1 1 12 12 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 89 . 1 1 12 12 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 90 . 1 1 13 13 HIS H H 1 8.54 . . 1 . . . . . . . . 4273 2 91 . 1 1 13 13 HIS HA H 1 4.73 . . 1 . . . . . . . . 4273 2 92 . 1 1 13 13 HIS HB2 H 1 3.27 . . 1 . . . . . . . . 4273 2 93 . 1 1 13 13 HIS HB3 H 1 3.19 . . 1 . . . . . . . . 4273 2 94 . 1 1 13 13 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 95 . 1 1 13 13 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 96 . 1 1 14 14 HIS H H 1 8.60 . . 1 . . . . . . . . 4273 2 97 . 1 1 14 14 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 2 98 . 1 1 14 14 HIS HB2 H 1 3.25 . . 1 . . . . . . . . 4273 2 99 . 1 1 14 14 HIS HB3 H 1 3.25 . . 1 . . . . . . . . 4273 2 100 . 1 1 14 14 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 101 . 1 1 14 14 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 102 . 1 1 15 15 GLN H H 1 8.45 . . 1 . . . . . . . . 4273 2 103 . 1 1 15 15 GLN HA H 1 4.39 . . 1 . . . . . . . . 4273 2 104 . 1 1 15 15 GLN HB2 H 1 2.11 . . 1 . . . . . . . . 4273 2 105 . 1 1 15 15 GLN HB3 H 1 2.02 . . 1 . . . . . . . . 4273 2 106 . 1 1 15 15 GLN HG2 H 1 2.39 . . 1 . . . . . . . . 4273 2 107 . 1 1 15 15 GLN HG3 H 1 2.39 . . 1 . . . . . . . . 4273 2 108 . 1 1 15 15 GLN HE21 H 1 7.41 . . 1 . . . . . . . . 4273 2 109 . 1 1 15 15 GLN HE22 H 1 6.70 . . 1 . . . . . . . . 4273 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_assigned_chemical_shifts_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three _Assigned_chem_shift_list.Entry_ID 4273 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_3 . 4273 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 ARG HA H 1 4.14 . . 1 . . . . . . . . 4273 3 2 . 1 1 1 1 ARG HB2 H 1 2.10 . . 1 . . . . . . . . 4273 3 3 . 1 1 1 1 ARG HB3 H 1 2.04 . . 1 . . . . . . . . 4273 3 4 . 1 1 1 1 ARG HG2 H 1 1.80 . . 1 . . . . . . . . 4273 3 5 . 1 1 1 1 ARG HG3 H 1 1.80 . . 1 . . . . . . . . 4273 3 6 . 1 1 1 1 ARG HD2 H 1 3.29 . . 1 . . . . . . . . 4273 3 7 . 1 1 1 1 ARG HD3 H 1 3.29 . . 1 . . . . . . . . 4273 3 8 . 1 1 1 1 ARG HE H 1 7.29 . . 1 . . . . . . . . 4273 3 9 . 1 1 2 2 GLU H H 1 8.80 . . 1 . . . . . . . . 4273 3 10 . 1 1 2 2 GLU HA H 1 4.45 . . 1 . . . . . . . . 4273 3 11 . 1 1 2 2 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4273 3 12 . 1 1 2 2 GLU HB3 H 1 2.13 . . 1 . . . . . . . . 4273 3 13 . 1 1 2 2 GLU HG2 H 1 2.55 . . 1 . . . . . . . . 4273 3 14 . 1 1 2 2 GLU HG3 H 1 2.55 . . 1 . . . . . . . . 4273 3 15 . 1 1 3 3 ARG H H 1 8.44 . . 1 . . . . . . . . 4273 3 16 . 1 1 3 3 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3 17 . 1 1 3 3 ARG HB2 H 1 1.92 . . 1 . . . . . . . . 4273 3 18 . 1 1 3 3 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 4273 3 19 . 1 1 3 3 ARG HG2 H 1 1.75 . . 1 . . . . . . . . 4273 3 20 . 1 1 3 3 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 4273 3 21 . 1 1 3 3 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 4273 3 22 . 1 1 3 3 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 4273 3 23 . 1 1 3 3 ARG HE H 1 7.18 . . 1 . . . . . . . . 4273 3 24 . 1 1 4 4 ASP H H 1 8.17 . . 1 . . . . . . . . 4273 3 25 . 1 1 4 4 ASP HA H 1 4.63 . . 1 . . . . . . . . 4273 3 26 . 1 1 4 4 ASP HB2 H 1 2.92 . . 1 . . . . . . . . 4273 3 27 . 1 1 4 4 ASP HB3 H 1 2.92 . . 1 . . . . . . . . 4273 3 28 . 1 1 5 5 HIS H H 1 8.31 . . 1 . . . . . . . . 4273 3 29 . 1 1 5 5 HIS HA H 1 4.63 . . 1 . . . . . . . . 4273 3 30 . 1 1 5 5 HIS HB2 H 1 3.41 . . 1 . . . . . . . . 4273 3 31 . 1 1 5 5 HIS HB3 H 1 3.34 . . 1 . . . . . . . . 4273 3 32 . 1 1 5 5 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 33 . 1 1 5 5 HIS HE1 H 1 7.36 . . 1 . . . . . . . . 4273 3 34 . 1 1 6 6 GLU H H 1 8.22 . . 1 . . . . . . . . 4273 3 35 . 1 1 6 6 GLU HA H 1 4.31 . . 1 . . . . . . . . 4273 3 36 . 1 1 6 6 GLU HB2 H 1 2.21 . . 1 . . . . . . . . 4273 3 37 . 1 1 6 6 GLU HB3 H 1 2.21 . . 1 . . . . . . . . 4273 3 38 . 1 1 6 6 GLU HG2 H 1 2.54 . . 1 . . . . . . . . 4273 3 39 . 1 1 6 6 GLU HG3 H 1 2.54 . . 1 . . . . . . . . 4273 3 40 . 1 1 7 7 LEU H H 1 8.05 . . 1 . . . . . . . . 4273 3 41 . 1 1 7 7 LEU HA H 1 4.26 . . 1 . . . . . . . . 4273 3 42 . 1 1 7 7 LEU HB2 H 1 1.79 . . 1 . . . . . . . . 4273 3 43 . 1 1 7 7 LEU HB3 H 1 1.79 . . 1 . . . . . . . . 4273 3 44 . 1 1 7 7 LEU HG H 1 1.67 . . 1 . . . . . . . . 4273 3 45 . 1 1 7 7 LEU HD11 H 1 0.99 . . 1 . . . . . . . . 4273 3 46 . 1 1 7 7 LEU HD12 H 1 0.99 . . 1 . . . . . . . . 4273 3 47 . 1 1 7 7 LEU HD13 H 1 0.99 . . 1 . . . . . . . . 4273 3 48 . 1 1 7 7 LEU HD21 H 1 0.94 . . 1 . . . . . . . . 4273 3 49 . 1 1 7 7 LEU HD22 H 1 0.94 . . 1 . . . . . . . . 4273 3 50 . 1 1 7 7 LEU HD23 H 1 0.94 . . 1 . . . . . . . . 4273 3 51 . 1 1 8 8 ARG H H 1 7.94 . . 1 . . . . . . . . 4273 3 52 . 1 1 8 8 ARG HA H 1 4.22 . . 1 . . . . . . . . 4273 3 53 . 1 1 8 8 ARG HB2 H 1 1.88 . . 1 . . . . . . . . 4273 3 54 . 1 1 8 8 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4273 3 55 . 1 1 8 8 ARG HG2 H 1 1.67 . . 1 . . . . . . . . 4273 3 56 . 1 1 8 8 ARG HG3 H 1 1.67 . . 1 . . . . . . . . 4273 3 57 . 1 1 8 8 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 3 58 . 1 1 8 8 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 3 59 . 1 1 8 8 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 3 60 . 1 1 9 9 HIS H H 1 8.14 . . 1 . . . . . . . . 4273 3 61 . 1 1 9 9 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 3 62 . 1 1 9 9 HIS HB2 H 1 3.42 . . 1 . . . . . . . . 4273 3 63 . 1 1 9 9 HIS HB3 H 1 3.29 . . 1 . . . . . . . . 4273 3 64 . 1 1 9 9 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 65 . 1 1 9 9 HIS HE1 H 1 7.32 . . 1 . . . . . . . . 4273 3 66 . 1 1 10 10 ARG H H 1 8.22 . . 1 . . . . . . . . 4273 3 67 . 1 1 10 10 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3 68 . 1 1 10 10 ARG HB2 H 1 1.98 . . 1 . . . . . . . . 4273 3 69 . 1 1 10 10 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 4273 3 70 . 1 1 10 10 ARG HG2 H 1 1.80 . . 1 . . . . . . . . 4273 3 71 . 1 1 10 10 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 4273 3 72 . 1 1 10 10 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4273 3 73 . 1 1 10 10 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 4273 3 74 . 1 1 10 10 ARG HE H 1 7.23 . . 1 . . . . . . . . 4273 3 75 . 1 1 11 11 ARG H H 1 8.19 . . 1 . . . . . . . . 4273 3 76 . 1 1 11 11 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3 77 . 1 1 11 11 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 4273 3 78 . 1 1 11 11 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 4273 3 79 . 1 1 11 11 ARG HG2 H 1 1.73 . . 1 . . . . . . . . 4273 3 80 . 1 1 11 11 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 4273 3 81 . 1 1 11 11 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 3 82 . 1 1 11 11 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 3 83 . 1 1 11 11 ARG HE H 1 7.20 . . 1 . . . . . . . . 4273 3 84 . 1 1 12 12 HIS H H 1 8.24 . . 1 . . . . . . . . 4273 3 85 . 1 1 12 12 HIS HA H 1 4.71 . . 1 . . . . . . . . 4273 3 86 . 1 1 12 12 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3 87 . 1 1 12 12 HIS HB3 H 1 3.21 . . 1 . . . . . . . . 4273 3 88 . 1 1 12 12 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 89 . 1 1 12 12 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3 90 . 1 1 13 13 HIS H H 1 8.35 . . 1 . . . . . . . . 4273 3 91 . 1 1 13 13 HIS HA H 1 4.71 . . 1 . . . . . . . . 4273 3 92 . 1 1 13 13 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3 93 . 1 1 13 13 HIS HB3 H 1 3.22 . . 1 . . . . . . . . 4273 3 94 . 1 1 13 13 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 95 . 1 1 13 13 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3 96 . 1 1 14 14 HIS H H 1 8.42 . . 1 . . . . . . . . 4273 3 97 . 1 1 14 14 HIS HA H 1 4.69 . . 1 . . . . . . . . 4273 3 98 . 1 1 14 14 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3 99 . 1 1 14 14 HIS HB3 H 1 3.27 . . 1 . . . . . . . . 4273 3 100 . 1 1 14 14 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 101 . 1 1 14 14 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3 102 . 1 1 15 15 GLN H H 1 8.38 . . 1 . . . . . . . . 4273 3 103 . 1 1 15 15 GLN HA H 1 4.42 . . 1 . . . . . . . . 4273 3 104 . 1 1 15 15 GLN HB2 H 1 2.17 . . 1 . . . . . . . . 4273 3 105 . 1 1 15 15 GLN HB3 H 1 2.06 . . 1 . . . . . . . . 4273 3 106 . 1 1 15 15 GLN HG2 H 1 2.44 . . 1 . . . . . . . . 4273 3 107 . 1 1 15 15 GLN HG3 H 1 2.44 . . 1 . . . . . . . . 4273 3 108 . 1 1 15 15 GLN HE21 H 1 7.21 . . 1 . . . . . . . . 4273 3 109 . 1 1 15 15 GLN HE22 H 1 6.49 . . 1 . . . . . . . . 4273 3 stop_ save_