################################### # 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 51178 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 51178 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 . . 51178 1 2 $software_2 . . 51178 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 3 3 GLY H H 1 8.6220 0.0000 . 1 . . . . . -1 GLY H . 51178 1 2 . 1 . 1 3 3 GLY N N 15 110.1410 0.0000 . 1 . . . . . -1 GLY N . 51178 1 3 . 1 . 1 4 4 MET H H 1 8.3020 0.0000 . 1 . . . . . 0 MET H . 51178 1 4 . 1 . 1 4 4 MET N N 15 120.4230 0.0000 . 1 . . . . . 0 MET N . 51178 1 5 . 1 . 1 5 5 SER H H 1 8.4030 0.0000 . 1 . . . . . 1 SER H . 51178 1 6 . 1 . 1 5 5 SER N N 15 117.3980 0.0000 . 1 . . . . . 1 SER N . 51178 1 7 . 1 . 1 6 6 GLY H H 1 8.4650 0.0000 . 1 . . . . . 2 GLY H . 51178 1 8 . 1 . 1 6 6 GLY N N 15 111.2070 0.0000 . 1 . . . . . 2 GLY N . 51178 1 9 . 1 . 1 7 7 ARG H H 1 8.1730 0.0000 . 1 . . . . . 3 ARG H . 51178 1 10 . 1 . 1 7 7 ARG N N 15 120.6630 0.0000 . 1 . . . . . 3 ARG N . 51178 1 11 . 1 . 1 8 8 GLY H H 1 8.4830 0.0000 . 1 . . . . . 4 GLY H . 51178 1 12 . 1 . 1 8 8 GLY N N 15 110.1400 0.0000 . 1 . . . . . 4 GLY N . 51178 1 13 . 1 . 1 9 9 LYS H H 1 8.2570 0.0000 . 1 . . . . . 5 LYS H . 51178 1 14 . 1 . 1 9 9 LYS N N 15 121.4110 0.0000 . 1 . . . . . 5 LYS N . 51178 1 15 . 1 . 1 10 10 GLN H H 1 8.5430 0.0000 . 1 . . . . . 6 GLN H . 51178 1 16 . 1 . 1 10 10 GLN N N 15 121.8570 0.0000 . 1 . . . . . 6 GLN N . 51178 1 17 . 1 . 1 11 11 GLY H H 1 8.4250 0.0000 . 1 . . . . . 7 GLY H . 51178 1 18 . 1 . 1 11 11 GLY N N 15 110.4970 0.0000 . 1 . . . . . 7 GLY N . 51178 1 19 . 1 . 1 12 12 GLY H H 1 8.2950 0.0000 . 1 . . . . . 8 GLY H . 51178 1 20 . 1 . 1 12 12 GLY N N 15 109.2870 0.0000 . 1 . . . . . 8 GLY N . 51178 1 21 . 1 . 1 13 13 LYS H H 1 8.1720 0.0000 . 1 . . . . . 9 LYS H . 51178 1 22 . 1 . 1 13 13 LYS N N 15 121.4150 0.0000 . 1 . . . . . 9 LYS N . 51178 1 23 . 1 . 1 124 124 THR H H 1 8.3320 0.0000 . 1 . . . . . 120 THR H . 51178 1 24 . 1 . 1 124 124 THR N N 15 117.0080 0.0000 . 1 . . . . . 120 THR N . 51178 1 25 . 1 . 1 125 125 GLU H H 1 8.5340 0.0000 . 1 . . . . . 121 GLU H . 51178 1 26 . 1 . 1 125 125 GLU N N 15 123.9120 0.0000 . 1 . . . . . 121 GLU N . 51178 1 27 . 1 . 1 126 126 SER H H 1 8.3560 0.0000 . 1 . . . . . 122 SER H . 51178 1 28 . 1 . 1 126 126 SER N N 15 117.5800 0.0000 . 1 . . . . . 122 SER N . 51178 1 29 . 1 . 1 129 129 LYS H H 1 8.2690 0.0000 . 1 . . . . . 125 LYS H . 51178 1 30 . 1 . 1 129 129 LYS N N 15 123.3330 0.0000 . 1 . . . . . 125 LYS N . 51178 1 31 . 1 . 1 130 130 ALA H H 1 8.3140 0.0000 . 1 . . . . . 126 ALA H . 51178 1 32 . 1 . 1 130 130 ALA N N 15 125.9430 0.0000 . 1 . . . . . 126 ALA N . 51178 1 33 . 1 . 1 131 131 LYS H H 1 8.3330 0.0000 . 1 . . . . . 127 LYS H . 51178 1 34 . 1 . 1 131 131 LYS N N 15 121.4080 0.0000 . 1 . . . . . 127 LYS N . 51178 1 35 . 1 . 1 132 132 GLY H H 1 8.3980 0.0000 . 1 . . . . . 128 GLY H . 51178 1 36 . 1 . 1 132 132 GLY N N 15 111.1160 0.0000 . 1 . . . . . 128 GLY N . 51178 1 37 . 1 . 1 133 133 LYS H H 1 7.7910 0.0000 . 1 . . . . . 129 LYS H . 51178 1 38 . 1 . 1 133 133 LYS N N 15 126.2590 0.0000 . 1 . . . . . 129 LYS N . 51178 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 51178 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 51178 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 . . 51178 2 2 $software_2 . . 51178 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 3 3 GLY H H 1 8.6600 0.0000 . 1 . . . . . -1 GLY H . 51178 2 2 . 1 . 1 3 3 GLY N N 15 110.1860 0.0000 . 1 . . . . . -1 GLY N . 51178 2 3 . 1 . 1 7 7 ARG H H 1 8.1840 0.0000 . 1 . . . . . 3 ARG H . 51178 2 4 . 1 . 1 7 7 ARG N N 15 120.7970 0.0000 . 1 . . . . . 3 ARG N . 51178 2 5 . 1 . 1 131 131 LYS H H 1 8.4040 0.0000 . 1 . . . . . 127 LYS H . 51178 2 6 . 1 . 1 131 131 LYS N N 15 121.5780 0.0000 . 1 . . . . . 127 LYS N . 51178 2 7 . 1 . 1 132 132 GLY H H 1 8.4400 0.0000 . 1 . . . . . 128 GLY H . 51178 2 8 . 1 . 1 132 132 GLY N N 15 111.1820 0.0000 . 1 . . . . . 128 GLY N . 51178 2 9 . 1 . 1 133 133 LYS H H 1 7.8150 0.0000 . 1 . . . . . 129 LYS H . 51178 2 10 . 1 . 1 133 133 LYS N N 15 126.3000 0.0000 . 1 . . . . . 129 LYS N . 51178 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 51178 3 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 . . 51178 3 2 $software_2 . . 51178 3 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 5 5 SER H H 1 8.4110 0.0000 . 1 . . . . . 1 SER H . 51178 3 2 . 1 . 1 5 5 SER N N 15 117.2300 0.0000 . 1 . . . . . 1 SER N . 51178 3 3 . 1 . 1 7 7 ARG H H 1 8.1540 0.0000 . 1 . . . . . 3 ARG H . 51178 3 4 . 1 . 1 7 7 ARG N N 15 120.6900 0.0000 . 1 . . . . . 3 ARG N . 51178 3 5 . 1 . 1 8 8 GLY H H 1 8.4720 0.0000 . 1 . . . . . 4 GLY H . 51178 3 6 . 1 . 1 8 8 GLY N N 15 110.0170 0.0000 . 1 . . . . . 4 GLY N . 51178 3 7 . 1 . 1 9 9 LYS H H 1 8.2080 0.0000 . 1 . . . . . 5 LYS H . 51178 3 8 . 1 . 1 9 9 LYS N N 15 121.2290 0.0000 . 1 . . . . . 5 LYS N . 51178 3 9 . 1 . 1 10 10 GLN H H 1 8.4710 0.0000 . 1 . . . . . 6 GLN H . 51178 3 10 . 1 . 1 10 10 GLN N N 15 121.2800 0.0000 . 1 . . . . . 6 GLN N . 51178 3 11 . 1 . 1 11 11 GLY H H 1 8.3630 0.0000 . 1 . . . . . 7 GLY H . 51178 3 12 . 1 . 1 11 11 GLY N N 15 110.1780 0.0000 . 1 . . . . . 7 GLY N . 51178 3 13 . 1 . 1 12 12 GLY H H 1 8.2450 0.0000 . 1 . . . . . 8 GLY H . 51178 3 14 . 1 . 1 12 12 GLY N N 15 109.1780 0.0000 . 1 . . . . . 8 GLY N . 51178 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 51178 4 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 . . 51178 4 2 $software_2 . . 51178 4 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 . 3 . 2 3 3 GLY H H 1 8.5830 0.0000 . 1 . . . . . -1 GLY H . 51178 4 2 . 3 . 2 3 3 GLY N N 15 110.3940 0.0000 . 1 . . . . . -1 GLY N . 51178 4 3 . 3 . 2 4 4 MET H H 1 8.0950 0.0000 . 1 . . . . . 0 MET H . 51178 4 4 . 3 . 2 4 4 MET N N 15 121.5180 0.0000 . 1 . . . . . 0 MET N . 51178 4 5 . 3 . 2 6 6 GLU H H 1 8.4520 0.0000 . 1 . . . . . 2 GLU H . 51178 4 6 . 3 . 2 6 6 GLU N N 15 123.0380 0.0000 . 1 . . . . . 2 GLU N . 51178 4 7 . 3 . 2 8 8 ALA H H 1 8.3800 0.0000 . 1 . . . . . 4 ALA H . 51178 4 8 . 3 . 2 8 8 ALA N N 15 124.5030 0.0000 . 1 . . . . . 4 ALA N . 51178 4 9 . 3 . 2 9 9 LYS H H 1 8.2990 0.0000 . 1 . . . . . 5 LYS H . 51178 4 10 . 3 . 2 9 9 LYS N N 15 121.2580 0.0000 . 1 . . . . . 5 LYS N . 51178 4 11 . 3 . 2 10 10 SER H H 1 8.2680 0.0000 . 1 . . . . . 6 SER H . 51178 4 12 . 3 . 2 10 10 SER N N 15 117.6730 0.0000 . 1 . . . . . 6 SER N . 51178 4 13 . 3 . 2 11 11 ALA H H 1 8.3010 0.0000 . 1 . . . . . 7 ALA H . 51178 4 14 . 3 . 2 11 11 ALA N N 15 127.4760 0.0000 . 1 . . . . . 7 ALA N . 51178 4 15 . 3 . 2 13 13 ALA H H 1 8.3960 0.0000 . 1 . . . . . 9 ALA H . 51178 4 16 . 3 . 2 13 13 ALA N N 15 126.1980 0.0000 . 1 . . . . . 9 ALA N . 51178 4 17 . 3 . 2 15 15 LYS H H 1 8.4340 0.0000 . 1 . . . . . 11 LYS H . 51178 4 18 . 3 . 2 15 15 LYS N N 15 122.5210 0.0000 . 1 . . . . . 11 LYS N . 51178 4 19 . 3 . 2 16 16 LYS H H 1 8.4730 0.0000 . 1 . . . . . 12 LYS H . 51178 4 20 . 3 . 2 16 16 LYS N N 15 123.7670 0.0000 . 1 . . . . . 12 LYS N . 51178 4 21 . 3 . 2 17 17 GLY H H 1 8.5360 0.0000 . 1 . . . . . 13 GLY H . 51178 4 22 . 3 . 2 17 17 GLY N N 15 111.1750 0.0000 . 1 . . . . . 13 GLY N . 51178 4 23 . 3 . 2 18 18 SER H H 1 8.2070 0.0000 . 1 . . . . . 14 SER H . 51178 4 24 . 3 . 2 18 18 SER N N 15 116.1560 0.0000 . 1 . . . . . 14 SER N . 51178 4 25 . 3 . 2 19 19 LYS H H 1 8.5040 0.0000 . 1 . . . . . 15 LYS H . 51178 4 26 . 3 . 2 19 19 LYS N N 15 123.9990 0.0000 . 1 . . . . . 15 LYS N . 51178 4 27 . 3 . 2 20 20 LYS H H 1 8.3020 0.0000 . 1 . . . . . 16 LYS H . 51178 4 28 . 3 . 2 20 20 LYS N N 15 122.8590 0.0000 . 1 . . . . . 16 LYS N . 51178 4 29 . 3 . 2 21 21 ALA H H 1 8.2920 0.0000 . 1 . . . . . 17 ALA H . 51178 4 30 . 3 . 2 21 21 ALA N N 15 125.7820 0.0000 . 1 . . . . . 17 ALA N . 51178 4 31 . 3 . 2 22 22 VAL H H 1 8.1350 0.0000 . 1 . . . . . 18 VAL H . 51178 4 32 . 3 . 2 22 22 VAL N N 15 120.1130 0.0000 . 1 . . . . . 18 VAL N . 51178 4 33 . 3 . 2 23 23 THR H H 1 8.1910 0.0000 . 1 . . . . . 19 THR H . 51178 4 34 . 3 . 2 23 23 THR N N 15 118.5400 0.0000 . 1 . . . . . 19 THR N . 51178 4 35 . 3 . 2 24 24 LYS H H 1 8.3930 0.0000 . 1 . . . . . 20 LYS H . 51178 4 36 . 3 . 2 24 24 LYS N N 15 124.6360 0.0000 . 1 . . . . . 20 LYS N . 51178 4 37 . 3 . 2 25 25 ALA H H 1 8.2770 0.0000 . 1 . . . . . 21 ALA H . 51178 4 38 . 3 . 2 25 25 ALA N N 15 125.0170 0.0000 . 1 . . . . . 21 ALA N . 51178 4 39 . 3 . 2 26 26 GLN H H 1 8.2510 0.0000 . 1 . . . . . 22 GLN H . 51178 4 40 . 3 . 2 26 26 GLN N N 15 119.8560 0.0000 . 1 . . . . . 22 GLN N . 51178 4 41 . 3 . 2 27 27 LYS H H 1 8.3320 0.0000 . 1 . . . . . 23 LYS H . 51178 4 42 . 3 . 2 27 27 LYS N N 15 123.1790 0.0000 . 1 . . . . . 23 LYS N . 51178 4 43 . 3 . 2 28 28 LYS H H 1 8.4060 0.0000 . 1 . . . . . 24 LYS H . 51178 4 44 . 3 . 2 28 28 LYS N N 15 123.0240 0.0000 . 1 . . . . . 24 LYS N . 51178 4 45 . 3 . 2 29 29 ASP H H 1 8.3110 0.0000 . 1 . . . . . 25 ASP H . 51178 4 46 . 3 . 2 29 29 ASP N N 15 121.4330 0.0000 . 1 . . . . . 25 ASP N . 51178 4 47 . 3 . 2 30 30 GLY H H 1 8.2560 0.0000 . 1 . . . . . 26 GLY H . 51178 4 48 . 3 . 2 30 30 GLY N N 15 109.2740 0.0000 . 1 . . . . . 26 GLY N . 51178 4 49 . 3 . 2 31 31 LYS H H 1 8.1200 0.0000 . 1 . . . . . 27 LYS H . 51178 4 50 . 3 . 2 31 31 LYS N N 15 121.4720 0.0000 . 1 . . . . . 27 LYS N . 51178 4 51 . 3 . 2 129 129 LYS H H 1 7.7400 0.0000 . 1 . . . . . 125 LYS H . 51178 4 52 . 3 . 2 129 129 LYS N N 15 126.2030 0.0000 . 1 . . . . . 125 LYS N . 51178 4 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name 5 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 51178 5 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 . . 51178 5 2 $software_2 . . 51178 5 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 . 3 . 2 10 10 SER H H 1 8.2950 0.0000 . 1 . . . . . 6 SER H . 51178 5 2 . 3 . 2 10 10 SER N N 15 117.8370 0.0000 . 1 . . . . . 6 SER N . 51178 5 3 . 3 . 2 20 20 LYS H H 1 8.3290 0.0000 . 1 . . . . . 16 LYS H . 51178 5 4 . 3 . 2 20 20 LYS N N 15 123.0380 0.0000 . 1 . . . . . 16 LYS N . 51178 5 5 . 3 . 2 21 21 ALA H H 1 8.3250 0.0000 . 1 . . . . . 17 ALA H . 51178 5 6 . 3 . 2 21 21 ALA N N 15 125.9230 0.0000 . 1 . . . . . 17 ALA N . 51178 5 7 . 3 . 2 22 22 VAL H H 1 8.1670 0.0000 . 1 . . . . . 18 VAL H . 51178 5 8 . 3 . 2 22 22 VAL N N 15 120.2820 0.0000 . 1 . . . . . 18 VAL N . 51178 5 9 . 3 . 2 23 23 THR H H 1 8.2300 0.0000 . 1 . . . . . 19 THR H . 51178 5 10 . 3 . 2 23 23 THR N N 15 118.8990 0.0000 . 1 . . . . . 19 THR N . 51178 5 11 . 3 . 2 25 25 ALA H H 1 8.3090 0.0000 . 1 . . . . . 21 ALA H . 51178 5 12 . 3 . 2 25 25 ALA N N 15 125.2340 0.0000 . 1 . . . . . 21 ALA N . 51178 5 13 . 3 . 2 26 26 GLN H H 1 8.3040 0.0000 . 1 . . . . . 22 GLN H . 51178 5 14 . 3 . 2 26 26 GLN N N 15 120.1260 0.0000 . 1 . . . . . 22 GLN N . 51178 5 15 . 3 . 2 27 27 LYS H H 1 8.3700 0.0000 . 1 . . . . . 23 LYS H . 51178 5 16 . 3 . 2 27 27 LYS N N 15 123.4330 0.0000 . 1 . . . . . 23 LYS N . 51178 5 17 . 3 . 2 28 28 LYS H H 1 8.4960 0.0000 . 1 . . . . . 24 LYS H . 51178 5 18 . 3 . 2 28 28 LYS N N 15 123.5920 0.0000 . 1 . . . . . 24 LYS N . 51178 5 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name 6 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N HSQC' . . . 51178 6 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 . . 51178 6 2 $software_2 . . 51178 6 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 3 3 GLY H H 1 8.6130 0.0000 . 1 . . . . . -1 GLY H . 51178 6 2 . 1 . 1 3 3 GLY N N 15 110.1200 0.0000 . 1 . . . . . -1 GLY N . 51178 6 3 . 1 . 1 4 4 MET H H 1 8.2980 0.0000 . 1 . . . . . 0 MET H . 51178 6 4 . 1 . 1 4 4 MET N N 15 120.4640 0.0000 . 1 . . . . . 0 MET N . 51178 6 5 . 1 . 1 5 5 SER H H 1 8.4080 0.0000 . 1 . . . . . 1 SER H . 51178 6 6 . 1 . 1 5 5 SER N N 15 117.4690 0.0000 . 1 . . . . . 1 SER N . 51178 6 7 . 1 . 1 6 6 GLY H H 1 8.4620 0.0000 . 1 . . . . . 2 GLY H . 51178 6 8 . 1 . 1 6 6 GLY N N 15 111.2200 0.0000 . 1 . . . . . 2 GLY N . 51178 6 9 . 1 . 1 7 7 ARG H H 1 8.1770 0.0000 . 1 . . . . . 3 ARG H . 51178 6 10 . 1 . 1 7 7 ARG N N 15 120.7080 0.0000 . 1 . . . . . 3 ARG N . 51178 6 11 . 1 . 1 8 8 GLY H H 1 8.4750 0.0000 . 1 . . . . . 4 GLY H . 51178 6 12 . 1 . 1 8 8 GLY N N 15 110.1220 0.0000 . 1 . . . . . 4 GLY N . 51178 6 13 . 1 . 1 9 9 LYS H H 1 8.2580 0.0000 . 1 . . . . . 5 LYS H . 51178 6 14 . 1 . 1 9 9 LYS N N 15 121.4100 0.0000 . 1 . . . . . 5 LYS N . 51178 6 15 . 1 . 1 10 10 GLN H H 1 8.5370 0.0000 . 1 . . . . . 6 GLN H . 51178 6 16 . 1 . 1 10 10 GLN N N 15 121.8900 0.0000 . 1 . . . . . 6 GLN N . 51178 6 17 . 1 . 1 11 11 GLY H H 1 8.4260 0.0000 . 1 . . . . . 7 GLY H . 51178 6 18 . 1 . 1 11 11 GLY N N 15 110.5020 0.0000 . 1 . . . . . 7 GLY N . 51178 6 19 . 1 . 1 12 12 GLY H H 1 8.2870 0.0000 . 1 . . . . . 8 GLY H . 51178 6 20 . 1 . 1 12 12 GLY N N 15 109.2990 0.0000 . 1 . . . . . 8 GLY N . 51178 6 21 . 1 . 1 13 13 LYS H H 1 8.1670 0.0000 . 1 . . . . . 9 LYS H . 51178 6 22 . 1 . 1 13 13 LYS N N 15 121.4240 0.0000 . 1 . . . . . 9 LYS N . 51178 6 23 . 1 . 1 124 124 THR H H 1 8.3780 0.0000 . 1 . . . . . 120 THR H . 51178 6 24 . 1 . 1 124 124 THR N N 15 116.9550 0.0000 . 1 . . . . . 120 THR N . 51178 6 25 . 1 . 1 125 125 GLU H H 1 8.5490 0.0000 . 1 . . . . . 121 GLU H . 51178 6 26 . 1 . 1 125 125 GLU N N 15 123.9180 0.0000 . 1 . . . . . 121 GLU N . 51178 6 27 . 1 . 1 126 126 SER H H 1 8.3640 0.0000 . 1 . . . . . 122 SER H . 51178 6 28 . 1 . 1 126 126 SER N N 15 117.4780 0.0000 . 1 . . . . . 122 SER N . 51178 6 29 . 1 . 1 129 129 LYS H H 1 8.2080 0.0000 . 1 . . . . . 125 LYS H . 51178 6 30 . 1 . 1 129 129 LYS N N 15 123.2390 0.0000 . 1 . . . . . 125 LYS N . 51178 6 31 . 1 . 1 130 130 ALA H H 1 8.2830 0.0000 . 1 . . . . . 126 ALA H . 51178 6 32 . 1 . 1 130 130 ALA N N 15 125.8260 0.0000 . 1 . . . . . 126 ALA N . 51178 6 33 . 1 . 1 131 131 LYS H H 1 8.3250 0.0000 . 1 . . . . . 127 LYS H . 51178 6 34 . 1 . 1 131 131 LYS N N 15 121.3000 0.0000 . 1 . . . . . 127 LYS N . 51178 6 35 . 1 . 1 132 132 GLY H H 1 8.3920 0.0000 . 1 . . . . . 128 GLY H . 51178 6 36 . 1 . 1 132 132 GLY N N 15 111.1160 0.0000 . 1 . . . . . 128 GLY N . 51178 6 37 . 1 . 1 133 133 LYS H H 1 7.7910 0.0000 . 1 . . . . . 129 LYS H . 51178 6 38 . 1 . 1 133 133 LYS N N 15 126.2720 0.0000 . 1 . . . . . 129 LYS N . 51178 6 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name 7 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N HSQC' . . . 51178 7 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 . . 51178 7 2 $software_2 . . 51178 7 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 3 3 GLY H H 1 8.6530 0.0000 . 1 . . . . . -1 GLY H . 51178 7 2 . 1 . 1 3 3 GLY N N 15 110.1640 0.0000 . 1 . . . . . -1 GLY N . 51178 7 3 . 1 . 1 7 7 ARG H H 1 8.2140 0.0000 . 1 . . . . . 3 ARG H . 51178 7 4 . 1 . 1 7 7 ARG N N 15 120.8070 0.0000 . 1 . . . . . 3 ARG N . 51178 7 5 . 1 . 1 131 131 LYS H H 1 8.3870 0.0000 . 1 . . . . . 127 LYS H . 51178 7 6 . 1 . 1 131 131 LYS N N 15 121.5020 0.0000 . 1 . . . . . 127 LYS N . 51178 7 7 . 1 . 1 132 132 GLY H H 1 8.4350 0.0000 . 1 . . . . . 128 GLY H . 51178 7 8 . 1 . 1 132 132 GLY N N 15 111.1980 0.0000 . 1 . . . . . 128 GLY N . 51178 7 9 . 1 . 1 133 133 LYS H H 1 7.8230 0.0000 . 1 . . . . . 129 LYS H . 51178 7 10 . 1 . 1 133 133 LYS N N 15 126.3030 0.0000 . 1 . . . . . 129 LYS N . 51178 7 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name 8 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N HSQC' . . . 51178 8 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 . . 51178 8 2 $software_2 . . 51178 8 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 5 5 SER H H 1 8.4030 0.0000 . 1 . . . . . 1 SER H . 51178 8 2 . 1 . 1 5 5 SER N N 15 117.1510 0.0000 . 1 . . . . . 1 SER N . 51178 8 3 . 1 . 1 9 9 LYS H H 1 8.2170 0.0000 . 1 . . . . . 5 LYS H . 51178 8 4 . 1 . 1 9 9 LYS N N 15 121.3070 0.0000 . 1 . . . . . 5 LYS N . 51178 8 5 . 1 . 1 10 10 GLN H H 1 8.4760 0.0000 . 1 . . . . . 6 GLN H . 51178 8 6 . 1 . 1 10 10 GLN N N 15 121.3290 0.0000 . 1 . . . . . 6 GLN N . 51178 8 7 . 1 . 1 11 11 GLY H H 1 8.3750 0.0000 . 1 . . . . . 7 GLY H . 51178 8 8 . 1 . 1 11 11 GLY N N 15 110.2760 0.0000 . 1 . . . . . 7 GLY N . 51178 8 9 . 1 . 1 12 12 GLY H H 1 8.2600 0.0000 . 1 . . . . . 8 GLY H . 51178 8 10 . 1 . 1 12 12 GLY N N 15 109.3510 0.0000 . 1 . . . . . 8 GLY N . 51178 8 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_9 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_9 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Name 9 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N HSQC' . . . 51178 9 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 . . 51178 9 2 $software_2 . . 51178 9 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 . 3 . 2 3 3 GLY H H 1 8.5830 0.0000 . 1 . . . . . -1 GLY H . 51178 9 2 . 3 . 2 3 3 GLY N N 15 110.3940 0.0000 . 1 . . . . . -1 GLY N . 51178 9 3 . 3 . 2 4 4 MET H H 1 8.1200 0.0000 . 1 . . . . . 0 MET H . 51178 9 4 . 3 . 2 4 4 MET N N 15 121.4310 0.0000 . 1 . . . . . 0 MET N . 51178 9 5 . 3 . 2 6 6 GLU H H 1 8.4590 0.0000 . 1 . . . . . 2 GLU H . 51178 9 6 . 3 . 2 6 6 GLU N N 15 123.0930 0.0000 . 1 . . . . . 2 GLU N . 51178 9 7 . 3 . 2 8 8 ALA H H 1 8.3850 0.0000 . 1 . . . . . 4 ALA H . 51178 9 8 . 3 . 2 8 8 ALA N N 15 124.5140 0.0000 . 1 . . . . . 4 ALA N . 51178 9 9 . 3 . 2 9 9 LYS H H 1 8.3040 0.0000 . 1 . . . . . 5 LYS H . 51178 9 10 . 3 . 2 9 9 LYS N N 15 121.2560 0.0000 . 1 . . . . . 5 LYS N . 51178 9 11 . 3 . 2 10 10 SER H H 1 8.2630 0.0000 . 1 . . . . . 6 SER H . 51178 9 12 . 3 . 2 10 10 SER N N 15 117.6060 0.0000 . 1 . . . . . 6 SER N . 51178 9 13 . 3 . 2 11 11 ALA H H 1 8.3020 0.0000 . 1 . . . . . 7 ALA H . 51178 9 14 . 3 . 2 11 11 ALA N N 15 127.4880 0.0000 . 1 . . . . . 7 ALA N . 51178 9 15 . 3 . 2 13 13 ALA H H 1 8.3950 0.0000 . 1 . . . . . 9 ALA H . 51178 9 16 . 3 . 2 13 13 ALA N N 15 126.1990 0.0000 . 1 . . . . . 9 ALA N . 51178 9 17 . 3 . 2 15 15 LYS H H 1 8.4320 0.0000 . 1 . . . . . 11 LYS H . 51178 9 18 . 3 . 2 15 15 LYS N N 15 122.5420 0.0000 . 1 . . . . . 11 LYS N . 51178 9 19 . 3 . 2 16 16 LYS H H 1 8.4660 0.0000 . 1 . . . . . 12 LYS H . 51178 9 20 . 3 . 2 16 16 LYS N N 15 123.7940 0.0000 . 1 . . . . . 12 LYS N . 51178 9 21 . 3 . 2 17 17 GLY H H 1 8.5290 0.0000 . 1 . . . . . 13 GLY H . 51178 9 22 . 3 . 2 17 17 GLY N N 15 111.1800 0.0000 . 1 . . . . . 13 GLY N . 51178 9 23 . 3 . 2 18 18 SER H H 1 8.2040 0.0000 . 1 . . . . . 14 SER H . 51178 9 24 . 3 . 2 18 18 SER N N 15 116.1160 0.0000 . 1 . . . . . 14 SER N . 51178 9 25 . 3 . 2 19 19 LYS H H 1 8.4900 0.0000 . 1 . . . . . 15 LYS H . 51178 9 26 . 3 . 2 19 19 LYS N N 15 124.0080 0.0000 . 1 . . . . . 15 LYS N . 51178 9 27 . 3 . 2 20 20 LYS H H 1 8.2930 0.0000 . 1 . . . . . 16 LYS H . 51178 9 28 . 3 . 2 20 20 LYS N N 15 122.8650 0.0000 . 1 . . . . . 16 LYS N . 51178 9 29 . 3 . 2 21 21 ALA H H 1 8.2910 0.0000 . 1 . . . . . 17 ALA H . 51178 9 30 . 3 . 2 21 21 ALA N N 15 125.7910 0.0000 . 1 . . . . . 17 ALA N . 51178 9 31 . 3 . 2 22 22 VAL H H 1 8.1320 0.0000 . 1 . . . . . 18 VAL H . 51178 9 32 . 3 . 2 22 22 VAL N N 15 120.1330 0.0000 . 1 . . . . . 18 VAL N . 51178 9 33 . 3 . 2 23 23 THR H H 1 8.2380 0.0000 . 1 . . . . . 19 THR H . 51178 9 34 . 3 . 2 23 23 THR N N 15 119.0010 0.0000 . 1 . . . . . 19 THR N . 51178 9 35 . 3 . 2 24 24 LYS H H 1 8.3770 0.0000 . 1 . . . . . 20 LYS H . 51178 9 36 . 3 . 2 24 24 LYS N N 15 124.4170 0.0000 . 1 . . . . . 20 LYS N . 51178 9 37 . 3 . 2 25 25 ALA H H 1 8.2850 0.0000 . 1 . . . . . 21 ALA H . 51178 9 38 . 3 . 2 25 25 ALA N N 15 125.0900 0.0000 . 1 . . . . . 21 ALA N . 51178 9 39 . 3 . 2 26 26 GLN H H 1 8.3040 0.0000 . 1 . . . . . 22 GLN H . 51178 9 40 . 3 . 2 26 26 GLN N N 15 120.1260 0.0000 . 1 . . . . . 22 GLN N . 51178 9 41 . 3 . 2 27 27 LYS H H 1 8.3410 0.0000 . 1 . . . . . 23 LYS H . 51178 9 42 . 3 . 2 27 27 LYS N N 15 123.2710 0.0000 . 1 . . . . . 23 LYS N . 51178 9 43 . 3 . 2 28 28 LYS H H 1 8.4940 0.0000 . 1 . . . . . 24 LYS H . 51178 9 44 . 3 . 2 28 28 LYS N N 15 123.4780 0.0000 . 1 . . . . . 24 LYS N . 51178 9 45 . 3 . 2 29 29 ASP H H 1 8.3180 0.0000 . 1 . . . . . 25 ASP H . 51178 9 46 . 3 . 2 29 29 ASP N N 15 121.3850 0.0000 . 1 . . . . . 25 ASP N . 51178 9 47 . 3 . 2 30 30 GLY H H 1 8.2700 0.0000 . 1 . . . . . 26 GLY H . 51178 9 48 . 3 . 2 30 30 GLY N N 15 109.4990 0.0000 . 1 . . . . . 26 GLY N . 51178 9 49 . 3 . 2 31 31 LYS H H 1 8.1280 0.0000 . 1 . . . . . 27 LYS H . 51178 9 50 . 3 . 2 31 31 LYS N N 15 121.4930 0.0000 . 1 . . . . . 27 LYS N . 51178 9 51 . 3 . 2 129 129 LYS H H 1 7.7450 0.0000 . 1 . . . . . 125 LYS H . 51178 9 52 . 3 . 2 129 129 LYS N N 15 126.1530 0.0000 . 1 . . . . . 125 LYS N . 51178 9 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_10 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_10 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 10 _Assigned_chem_shift_list.Name 10 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N HSQC' . . . 51178 10 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 . . 51178 10 2 $software_2 . . 51178 10 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 . 3 . 2 20 20 LYS H H 1 8.3320 0.0000 . 1 . . . . . 16 LYS H . 51178 10 2 . 3 . 2 20 20 LYS N N 15 123.1620 0.0000 . 1 . . . . . 16 LYS N . 51178 10 3 . 3 . 2 21 21 ALA H H 1 8.3280 0.0000 . 1 . . . . . 17 ALA H . 51178 10 4 . 3 . 2 21 21 ALA N N 15 126.0190 0.0000 . 1 . . . . . 17 ALA N . 51178 10 5 . 3 . 2 22 22 VAL H H 1 8.1720 0.0000 . 1 . . . . . 18 VAL H . 51178 10 6 . 3 . 2 22 22 VAL N N 15 120.3000 0.0000 . 1 . . . . . 18 VAL N . 51178 10 7 . 3 . 2 25 25 ALA H H 1 8.3150 0.0000 . 1 . . . . . 21 ALA H . 51178 10 8 . 3 . 2 25 25 ALA N N 15 125.3450 0.0000 . 1 . . . . . 21 ALA N . 51178 10 9 . 3 . 2 27 27 LYS H H 1 8.3710 0.0000 . 1 . . . . . 23 LYS H . 51178 10 10 . 3 . 2 27 27 LYS N N 15 123.5140 0.0000 . 1 . . . . . 23 LYS N . 51178 10 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_11 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_11 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 11 _Assigned_chem_shift_list.Name 11 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N HSQC' . . . 51178 11 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 . . 51178 11 2 $software_2 . . 51178 11 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 3 3 GLY H H 1 8.6070 0.0000 . 1 . . . . . -1 GLY H . 51178 11 2 . 1 . 1 3 3 GLY N N 15 110.1420 0.0000 . 1 . . . . . -1 GLY N . 51178 11 3 . 1 . 1 4 4 MET H H 1 8.2950 0.0000 . 1 . . . . . 0 MET H . 51178 11 4 . 1 . 1 4 4 MET N N 15 120.4980 0.0000 . 1 . . . . . 0 MET N . 51178 11 5 . 1 . 1 5 5 SER H H 1 8.4200 0.0000 . 1 . . . . . 1 SER H . 51178 11 6 . 1 . 1 5 5 SER N N 15 117.4020 0.0000 . 1 . . . . . 1 SER N . 51178 11 7 . 1 . 1 6 6 GLY H H 1 8.4490 0.0000 . 1 . . . . . 2 GLY H . 51178 11 8 . 1 . 1 6 6 GLY N N 15 111.2620 0.0000 . 1 . . . . . 2 GLY N . 51178 11 9 . 1 . 1 7 7 ARG H H 1 8.1910 0.0000 . 1 . . . . . 3 ARG H . 51178 11 10 . 1 . 1 7 7 ARG N N 15 120.7920 0.0000 . 1 . . . . . 3 ARG N . 51178 11 11 . 1 . 1 8 8 GLY H H 1 8.4710 0.0000 . 1 . . . . . 4 GLY H . 51178 11 12 . 1 . 1 8 8 GLY N N 15 110.1910 0.0000 . 1 . . . . . 4 GLY N . 51178 11 13 . 1 . 1 9 9 LYS H H 1 8.2550 0.0000 . 1 . . . . . 5 LYS H . 51178 11 14 . 1 . 1 9 9 LYS N N 15 121.5170 0.0000 . 1 . . . . . 5 LYS N . 51178 11 15 . 1 . 1 10 10 GLN H H 1 8.5290 0.0000 . 1 . . . . . 6 GLN H . 51178 11 16 . 1 . 1 10 10 GLN N N 15 121.9220 0.0000 . 1 . . . . . 6 GLN N . 51178 11 17 . 1 . 1 11 11 GLY H H 1 8.4290 0.0000 . 1 . . . . . 7 GLY H . 51178 11 18 . 1 . 1 11 11 GLY N N 15 110.6500 0.0000 . 1 . . . . . 7 GLY N . 51178 11 19 . 1 . 1 12 12 GLY H H 1 8.2780 0.0000 . 1 . . . . . 8 GLY H . 51178 11 20 . 1 . 1 12 12 GLY N N 15 109.2780 0.0000 . 1 . . . . . 8 GLY N . 51178 11 21 . 1 . 1 13 13 LYS H H 1 8.1750 0.0000 . 1 . . . . . 9 LYS H . 51178 11 22 . 1 . 1 13 13 LYS N N 15 121.5130 0.0000 . 1 . . . . . 9 LYS N . 51178 11 23 . 1 . 1 126 126 SER H H 1 8.3810 0.0000 . 1 . . . . . 122 SER H . 51178 11 24 . 1 . 1 126 126 SER N N 15 117.5300 0.0000 . 1 . . . . . 122 SER N . 51178 11 25 . 1 . 1 129 129 LYS H H 1 8.1620 0.0000 . 1 . . . . . 125 LYS H . 51178 11 26 . 1 . 1 129 129 LYS N N 15 123.1400 0.0000 . 1 . . . . . 125 LYS N . 51178 11 27 . 1 . 1 130 130 ALA H H 1 8.2600 0.0000 . 1 . . . . . 126 ALA H . 51178 11 28 . 1 . 1 130 130 ALA N N 15 125.8200 0.0000 . 1 . . . . . 126 ALA N . 51178 11 29 . 1 . 1 131 131 LYS H H 1 8.3250 0.0000 . 1 . . . . . 127 LYS H . 51178 11 30 . 1 . 1 131 131 LYS N N 15 121.2210 0.0000 . 1 . . . . . 127 LYS N . 51178 11 31 . 1 . 1 132 132 GLY H H 1 8.3890 0.0000 . 1 . . . . . 128 GLY H . 51178 11 32 . 1 . 1 132 132 GLY N N 15 111.1110 0.0000 . 1 . . . . . 128 GLY N . 51178 11 33 . 1 . 1 133 133 LYS H H 1 7.8020 0.0000 . 1 . . . . . 129 LYS H . 51178 11 34 . 1 . 1 133 133 LYS N N 15 126.3040 0.0000 . 1 . . . . . 129 LYS N . 51178 11 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_12 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_12 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 12 _Assigned_chem_shift_list.Name 12 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N HSQC' . . . 51178 12 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 . . 51178 12 2 $software_2 . . 51178 12 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 3 3 GLY H H 1 8.6390 0.0000 . 1 . . . . . -1 GLY H . 51178 12 2 . 1 . 1 3 3 GLY N N 15 110.1590 0.0000 . 1 . . . . . -1 GLY N . 51178 12 3 . 1 . 1 131 131 LYS H H 1 8.3630 0.0000 . 1 . . . . . 127 LYS H . 51178 12 4 . 1 . 1 131 131 LYS N N 15 121.3730 0.0000 . 1 . . . . . 127 LYS N . 51178 12 5 . 1 . 1 132 132 GLY H H 1 8.4310 0.0000 . 1 . . . . . 128 GLY H . 51178 12 6 . 1 . 1 132 132 GLY N N 15 111.1250 0.0000 . 1 . . . . . 128 GLY N . 51178 12 7 . 1 . 1 133 133 LYS H H 1 7.8340 0.0000 . 1 . . . . . 129 LYS H . 51178 12 8 . 1 . 1 133 133 LYS N N 15 126.3160 0.0000 . 1 . . . . . 129 LYS N . 51178 12 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_13 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_13 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 13 _Assigned_chem_shift_list.Name 13 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N HSQC' . . . 51178 13 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 . . 51178 13 2 $software_2 . . 51178 13 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 9 9 LYS H H 1 8.2240 0.0000 . 1 . . . . . 5 LYS H . 51178 13 2 . 1 . 1 9 9 LYS N N 15 121.4050 0.0000 . 1 . . . . . 5 LYS N . 51178 13 3 . 1 . 1 10 10 GLN H H 1 8.4930 0.0000 . 1 . . . . . 6 GLN H . 51178 13 4 . 1 . 1 10 10 GLN N N 15 121.4850 0.0000 . 1 . . . . . 6 GLN N . 51178 13 5 . 1 . 1 11 11 GLY H H 1 8.4140 0.0000 . 1 . . . . . 7 GLY H . 51178 13 6 . 1 . 1 11 11 GLY N N 15 110.5340 0.0000 . 1 . . . . . 7 GLY N . 51178 13 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_14 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_14 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 14 _Assigned_chem_shift_list.Name 14 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N HSQC' . . . 51178 14 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 . . 51178 14 2 $software_2 . . 51178 14 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 . 3 . 2 3 3 GLY H H 1 8.5840 0.0000 . 1 . . . . . -1 GLY H . 51178 14 2 . 3 . 2 3 3 GLY N N 15 110.4190 0.0000 . 1 . . . . . -1 GLY N . 51178 14 3 . 3 . 2 4 4 MET H H 1 8.1410 0.0000 . 1 . . . . . 0 MET H . 51178 14 4 . 3 . 2 4 4 MET N N 15 121.5270 0.0000 . 1 . . . . . 0 MET N . 51178 14 5 . 3 . 2 6 6 GLU H H 1 8.4740 0.0000 . 1 . . . . . 2 GLU H . 51178 14 6 . 3 . 2 6 6 GLU N N 15 123.1130 0.0000 . 1 . . . . . 2 GLU N . 51178 14 7 . 3 . 2 8 8 ALA H H 1 8.3950 0.0000 . 1 . . . . . 4 ALA H . 51178 14 8 . 3 . 2 8 8 ALA N N 15 124.5800 0.0000 . 1 . . . . . 4 ALA N . 51178 14 9 . 3 . 2 9 9 LYS H H 1 8.3150 0.0000 . 1 . . . . . 5 LYS H . 51178 14 10 . 3 . 2 9 9 LYS N N 15 121.2450 0.0000 . 1 . . . . . 5 LYS N . 51178 14 11 . 3 . 2 10 10 SER H H 1 8.2570 0.0000 . 1 . . . . . 6 SER H . 51178 14 12 . 3 . 2 10 10 SER N N 15 117.5100 0.0000 . 1 . . . . . 6 SER N . 51178 14 13 . 3 . 2 11 11 ALA H H 1 8.3100 0.0000 . 1 . . . . . 7 ALA H . 51178 14 14 . 3 . 2 11 11 ALA N N 15 127.5630 0.0000 . 1 . . . . . 7 ALA N . 51178 14 15 . 3 . 2 13 13 ALA H H 1 8.3960 0.0000 . 1 . . . . . 9 ALA H . 51178 14 16 . 3 . 2 13 13 ALA N N 15 126.2070 0.0000 . 1 . . . . . 9 ALA N . 51178 14 17 . 3 . 2 15 15 LYS H H 1 8.4320 0.0000 . 1 . . . . . 11 LYS H . 51178 14 18 . 3 . 2 15 15 LYS N N 15 122.5210 0.0000 . 1 . . . . . 11 LYS N . 51178 14 19 . 3 . 2 16 16 LYS H H 1 8.4510 0.0000 . 1 . . . . . 12 LYS H . 51178 14 20 . 3 . 2 16 16 LYS N N 15 123.8210 0.0000 . 1 . . . . . 12 LYS N . 51178 14 21 . 3 . 2 17 17 GLY H H 1 8.5150 0.0000 . 1 . . . . . 13 GLY H . 51178 14 22 . 3 . 2 17 17 GLY N N 15 111.2250 0.0000 . 1 . . . . . 13 GLY N . 51178 14 23 . 3 . 2 18 18 SER H H 1 8.1990 0.0000 . 1 . . . . . 14 SER H . 51178 14 24 . 3 . 2 18 18 SER N N 15 116.1230 0.0000 . 1 . . . . . 14 SER N . 51178 14 25 . 3 . 2 19 19 LYS H H 1 8.4590 0.0000 . 1 . . . . . 15 LYS H . 51178 14 26 . 3 . 2 19 19 LYS N N 15 123.9200 0.0000 . 1 . . . . . 15 LYS N . 51178 14 27 . 3 . 2 20 20 LYS H H 1 8.3020 0.0000 . 1 . . . . . 16 LYS H . 51178 14 28 . 3 . 2 20 20 LYS N N 15 123.1460 0.0000 . 1 . . . . . 16 LYS N . 51178 14 29 . 3 . 2 21 21 ALA H H 1 8.3070 0.0000 . 1 . . . . . 17 ALA H . 51178 14 30 . 3 . 2 21 21 ALA N N 15 126.0120 0.0000 . 1 . . . . . 17 ALA N . 51178 14 31 . 3 . 2 22 22 VAL H H 1 8.1600 0.0000 . 1 . . . . . 18 VAL H . 51178 14 32 . 3 . 2 22 22 VAL N N 15 120.2990 0.0000 . 1 . . . . . 18 VAL N . 51178 14 33 . 3 . 2 23 23 THR H H 1 8.2180 0.0000 . 1 . . . . . 19 THR H . 51178 14 34 . 3 . 2 23 23 THR N N 15 118.7390 0.0000 . 1 . . . . . 19 THR N . 51178 14 35 . 3 . 2 24 24 LYS H H 1 8.3680 0.0000 . 1 . . . . . 20 LYS H . 51178 14 36 . 3 . 2 24 24 LYS N N 15 124.2630 0.0000 . 1 . . . . . 20 LYS N . 51178 14 37 . 3 . 2 25 25 ALA H H 1 8.2940 0.0000 . 1 . . . . . 21 ALA H . 51178 14 38 . 3 . 2 25 25 ALA N N 15 125.1280 0.0000 . 1 . . . . . 21 ALA N . 51178 14 39 . 3 . 2 26 26 GLN H H 1 8.2750 0.0000 . 1 . . . . . 22 GLN H . 51178 14 40 . 3 . 2 26 26 GLN N N 15 120.0360 0.0000 . 1 . . . . . 22 GLN N . 51178 14 41 . 3 . 2 27 27 LYS H H 1 8.3660 0.0000 . 1 . . . . . 23 LYS H . 51178 14 42 . 3 . 2 27 27 LYS N N 15 123.5260 0.0000 . 1 . . . . . 23 LYS N . 51178 14 43 . 3 . 2 28 28 LYS H H 1 8.4340 0.0000 . 1 . . . . . 24 LYS H . 51178 14 44 . 3 . 2 28 28 LYS N N 15 123.2060 0.0000 . 1 . . . . . 24 LYS N . 51178 14 45 . 3 . 2 29 29 ASP H H 1 8.3250 0.0000 . 1 . . . . . 25 ASP H . 51178 14 46 . 3 . 2 29 29 ASP N N 15 121.5980 0.0000 . 1 . . . . . 25 ASP N . 51178 14 47 . 3 . 2 30 30 GLY H H 1 8.2800 0.0000 . 1 . . . . . 26 GLY H . 51178 14 48 . 3 . 2 30 30 GLY N N 15 109.4020 0.0000 . 1 . . . . . 26 GLY N . 51178 14 49 . 3 . 2 31 31 LYS H H 1 8.1570 0.0000 . 1 . . . . . 27 LYS H . 51178 14 50 . 3 . 2 31 31 LYS N N 15 121.5230 0.0000 . 1 . . . . . 27 LYS N . 51178 14 51 . 3 . 2 129 129 LYS H H 1 7.7640 0.0000 . 1 . . . . . 125 LYS H . 51178 14 52 . 3 . 2 129 129 LYS N N 15 126.2090 0.0000 . 1 . . . . . 125 LYS N . 51178 14 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_15 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_15 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 15 _Assigned_chem_shift_list.Name 15 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N HSQC' . . . 51178 15 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 . . 51178 15 2 $software_2 . . 51178 15 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 . 3 . 2 20 20 LYS H H 1 8.3250 0.0000 . 1 . . . . . 16 LYS H . 51178 15 2 . 3 . 2 20 20 LYS N N 15 123.3510 0.0000 . 1 . . . . . 16 LYS N . 51178 15 3 . 3 . 2 21 21 ALA H H 1 8.3370 0.0000 . 1 . . . . . 17 ALA H . 51178 15 4 . 3 . 2 21 21 ALA N N 15 126.2090 0.0000 . 1 . . . . . 17 ALA N . 51178 15 5 . 3 . 2 22 22 VAL H H 1 8.1910 0.0000 . 1 . . . . . 18 VAL H . 51178 15 6 . 3 . 2 22 22 VAL N N 15 120.4410 0.0000 . 1 . . . . . 18 VAL N . 51178 15 7 . 3 . 2 23 23 THR H H 1 8.2460 0.0000 . 1 . . . . . 19 THR H . 51178 15 8 . 3 . 2 23 23 THR N N 15 119.1100 0.0000 . 1 . . . . . 19 THR N . 51178 15 9 . 3 . 2 24 24 LYS H H 1 8.3810 0.0000 . 1 . . . . . 20 LYS H . 51178 15 10 . 3 . 2 24 24 LYS N N 15 124.4420 0.0000 . 1 . . . . . 20 LYS N . 51178 15 11 . 3 . 2 25 25 ALA H H 1 8.3260 0.0000 . 1 . . . . . 21 ALA H . 51178 15 12 . 3 . 2 25 25 ALA N N 15 125.4810 0.0000 . 1 . . . . . 21 ALA N . 51178 15 13 . 3 . 2 26 26 GLN H H 1 8.3190 0.0000 . 1 . . . . . 22 GLN H . 51178 15 14 . 3 . 2 26 26 GLN N N 15 120.2270 0.0000 . 1 . . . . . 22 GLN N . 51178 15 15 . 3 . 2 27 27 LYS H H 1 8.3880 0.0000 . 1 . . . . . 23 LYS H . 51178 15 16 . 3 . 2 27 27 LYS N N 15 123.8020 0.0000 . 1 . . . . . 23 LYS N . 51178 15 17 . 3 . 2 28 28 LYS H H 1 8.4860 0.0000 . 1 . . . . . 24 LYS H . 51178 15 18 . 3 . 2 28 28 LYS N N 15 123.5160 0.0000 . 1 . . . . . 24 LYS N . 51178 15 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_16 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_16 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 16 _Assigned_chem_shift_list.Name 16 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 5 '2D 1H-15N HSQC' . . . 51178 16 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 . . 51178 16 2 $software_2 . . 51178 16 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 4 4 MET H H 1 8.2970 0.0000 . 1 . . . . . 0 MET H . 51178 16 2 . 1 . 1 4 4 MET N N 15 120.5410 0.0000 . 1 . . . . . 0 MET N . 51178 16 3 . 1 . 1 5 5 SER H H 1 8.4290 0.0000 . 1 . . . . . 1 SER H . 51178 16 4 . 1 . 1 5 5 SER N N 15 117.5440 0.0000 . 1 . . . . . 1 SER N . 51178 16 5 . 1 . 1 6 6 GLY H H 1 8.4580 0.0000 . 1 . . . . . 2 GLY H . 51178 16 6 . 1 . 1 6 6 GLY N N 15 111.2350 0.0000 . 1 . . . . . 2 GLY N . 51178 16 7 . 1 . 1 7 7 ARG H H 1 8.2000 0.0000 . 1 . . . . . 3 ARG H . 51178 16 8 . 1 . 1 7 7 ARG N N 15 120.7600 0.0000 . 1 . . . . . 3 ARG N . 51178 16 9 . 1 . 1 8 8 GLY H H 1 8.4750 0.0000 . 1 . . . . . 4 GLY H . 51178 16 10 . 1 . 1 8 8 GLY N N 15 110.2710 0.0000 . 1 . . . . . 4 GLY N . 51178 16 11 . 1 . 1 9 9 LYS H H 1 8.2570 0.0000 . 1 . . . . . 5 LYS H . 51178 16 12 . 1 . 1 9 9 LYS N N 15 121.5650 0.0000 . 1 . . . . . 5 LYS N . 51178 16 13 . 1 . 1 10 10 GLN H H 1 8.5290 0.0000 . 1 . . . . . 6 GLN H . 51178 16 14 . 1 . 1 10 10 GLN N N 15 121.8270 0.0000 . 1 . . . . . 6 GLN N . 51178 16 15 . 1 . 1 11 11 GLY H H 1 8.4310 0.0000 . 1 . . . . . 7 GLY H . 51178 16 16 . 1 . 1 11 11 GLY N N 15 110.5970 0.0000 . 1 . . . . . 7 GLY N . 51178 16 17 . 1 . 1 12 12 GLY H H 1 8.2840 0.0000 . 1 . . . . . 8 GLY H . 51178 16 18 . 1 . 1 12 12 GLY N N 15 109.3070 0.0000 . 1 . . . . . 8 GLY N . 51178 16 19 . 1 . 1 13 13 LYS H H 1 8.1980 0.0000 . 1 . . . . . 9 LYS H . 51178 16 20 . 1 . 1 13 13 LYS N N 15 121.5690 0.0000 . 1 . . . . . 9 LYS N . 51178 16 21 . 1 . 1 125 125 GLU H H 1 8.5750 0.0000 . 1 . . . . . 121 GLU H . 51178 16 22 . 1 . 1 125 125 GLU N N 15 124.0570 0.0000 . 1 . . . . . 121 GLU N . 51178 16 23 . 1 . 1 126 126 SER H H 1 8.3960 0.0000 . 1 . . . . . 122 SER H . 51178 16 24 . 1 . 1 126 126 SER N N 15 117.4890 0.0000 . 1 . . . . . 122 SER N . 51178 16 25 . 1 . 1 129 129 LYS H H 1 8.3120 0.0000 . 1 . . . . . 125 LYS H . 51178 16 26 . 1 . 1 129 129 LYS N N 15 123.4120 0.0000 . 1 . . . . . 125 LYS N . 51178 16 27 . 1 . 1 130 130 ALA H H 1 8.2610 0.0000 . 1 . . . . . 126 ALA H . 51178 16 28 . 1 . 1 130 130 ALA N N 15 125.8080 0.0000 . 1 . . . . . 126 ALA N . 51178 16 29 . 1 . 1 131 131 LYS H H 1 8.3480 0.0000 . 1 . . . . . 127 LYS H . 51178 16 30 . 1 . 1 131 131 LYS N N 15 121.3970 0.0000 . 1 . . . . . 127 LYS N . 51178 16 31 . 1 . 1 132 132 GLY H H 1 8.4410 0.0000 . 1 . . . . . 128 GLY H . 51178 16 32 . 1 . 1 132 132 GLY N N 15 111.3340 0.0000 . 1 . . . . . 128 GLY N . 51178 16 33 . 1 . 1 133 133 LYS H H 1 7.8160 0.0000 . 1 . . . . . 129 LYS H . 51178 16 34 . 1 . 1 133 133 LYS N N 15 126.3380 0.0000 . 1 . . . . . 129 LYS N . 51178 16 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_17 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_17 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 17 _Assigned_chem_shift_list.Name 17 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 5 '2D 1H-15N HSQC' . . . 51178 17 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 . . 51178 17 2 $software_2 . . 51178 17 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 . 1 131 131 LYS H H 1 8.2990 0.0000 . 1 . . . . . 127 LYS H . 51178 17 2 . 1 . 1 131 131 LYS N N 15 121.3110 0.0000 . 1 . . . . . 127 LYS N . 51178 17 3 . 1 . 1 132 132 GLY H H 1 8.3960 0.0000 . 1 . . . . . 128 GLY H . 51178 17 4 . 1 . 1 132 132 GLY N N 15 111.1240 0.0000 . 1 . . . . . 128 GLY N . 51178 17 5 . 1 . 1 133 133 LYS H H 1 7.8450 0.0000 . 1 . . . . . 129 LYS H . 51178 17 6 . 1 . 1 133 133 LYS N N 15 126.3560 0.0000 . 1 . . . . . 129 LYS N . 51178 17 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_18 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_18 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 18 _Assigned_chem_shift_list.Name 18 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 5 '2D 1H-15N HSQC' . . . 51178 18 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 . . 51178 18 2 $software_2 . . 51178 18 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 10 10 GLN H H 1 8.5060 0.0000 . 1 . . . . . 6 GLN H . 51178 18 2 . 1 . 1 10 10 GLN N N 15 121.5840 0.0000 . 1 . . . . . 6 GLN N . 51178 18 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_19 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_19 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 19 _Assigned_chem_shift_list.Name 19 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 5 '2D 1H-15N HSQC' . . . 51178 19 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 . . 51178 19 2 $software_2 . . 51178 19 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 . 3 . 2 3 3 GLY H H 1 8.5860 0.0000 . 1 . . . . . -1 GLY H . 51178 19 2 . 3 . 2 3 3 GLY N N 15 110.4210 0.0000 . 1 . . . . . -1 GLY N . 51178 19 3 . 3 . 2 4 4 MET H H 1 8.1510 0.0000 . 1 . . . . . 0 MET H . 51178 19 4 . 3 . 2 4 4 MET N N 15 121.5290 0.0000 . 1 . . . . . 0 MET N . 51178 19 5 . 3 . 2 6 6 GLU H H 1 8.4810 0.0000 . 1 . . . . . 2 GLU H . 51178 19 6 . 3 . 2 6 6 GLU N N 15 123.1070 0.0000 . 1 . . . . . 2 GLU N . 51178 19 7 . 3 . 2 8 8 ALA H H 1 8.4090 0.0000 . 1 . . . . . 4 ALA H . 51178 19 8 . 3 . 2 8 8 ALA N N 15 124.5820 0.0000 . 1 . . . . . 4 ALA N . 51178 19 9 . 3 . 2 9 9 LYS H H 1 8.3220 0.0000 . 1 . . . . . 5 LYS H . 51178 19 10 . 3 . 2 9 9 LYS N N 15 121.2190 0.0000 . 1 . . . . . 5 LYS N . 51178 19 11 . 3 . 2 10 10 SER H H 1 8.2630 0.0000 . 1 . . . . . 6 SER H . 51178 19 12 . 3 . 2 10 10 SER N N 15 117.4770 0.0000 . 1 . . . . . 6 SER N . 51178 19 13 . 3 . 2 11 11 ALA H H 1 8.3100 0.0000 . 1 . . . . . 7 ALA H . 51178 19 14 . 3 . 2 11 11 ALA N N 15 127.5190 0.0000 . 1 . . . . . 7 ALA N . 51178 19 15 . 3 . 2 13 13 ALA H H 1 8.4020 0.0000 . 1 . . . . . 9 ALA H . 51178 19 16 . 3 . 2 13 13 ALA N N 15 126.2200 0.0000 . 1 . . . . . 9 ALA N . 51178 19 17 . 3 . 2 15 15 LYS H H 1 8.4380 0.0000 . 1 . . . . . 11 LYS H . 51178 19 18 . 3 . 2 15 15 LYS N N 15 122.5130 0.0000 . 1 . . . . . 11 LYS N . 51178 19 19 . 3 . 2 16 16 LYS H H 1 8.4450 0.0000 . 1 . . . . . 12 LYS H . 51178 19 20 . 3 . 2 16 16 LYS N N 15 123.8260 0.0000 . 1 . . . . . 12 LYS N . 51178 19 21 . 3 . 2 17 17 GLY H H 1 8.5090 0.0000 . 1 . . . . . 13 GLY H . 51178 19 22 . 3 . 2 17 17 GLY N N 15 111.2620 0.0000 . 1 . . . . . 13 GLY N . 51178 19 23 . 3 . 2 18 18 SER H H 1 8.2050 0.0000 . 1 . . . . . 14 SER H . 51178 19 24 . 3 . 2 18 18 SER N N 15 116.1680 0.0000 . 1 . . . . . 14 SER N . 51178 19 25 . 3 . 2 19 19 LYS H H 1 8.4380 0.0000 . 1 . . . . . 15 LYS H . 51178 19 26 . 3 . 2 19 19 LYS N N 15 123.9250 0.0000 . 1 . . . . . 15 LYS N . 51178 19 27 . 3 . 2 20 20 LYS H H 1 8.3010 0.0000 . 1 . . . . . 16 LYS H . 51178 19 28 . 3 . 2 20 20 LYS N N 15 123.3130 0.0000 . 1 . . . . . 16 LYS N . 51178 19 29 . 3 . 2 21 21 ALA H H 1 8.3410 0.0000 . 1 . . . . . 17 ALA H . 51178 19 30 . 3 . 2 21 21 ALA N N 15 126.3070 0.0000 . 1 . . . . . 17 ALA N . 51178 19 31 . 3 . 2 22 22 VAL H H 1 8.1990 0.0000 . 1 . . . . . 18 VAL H . 51178 19 32 . 3 . 2 22 22 VAL N N 15 120.5180 0.0000 . 1 . . . . . 18 VAL N . 51178 19 33 . 3 . 2 23 23 THR H H 1 8.2330 0.0000 . 1 . . . . . 19 THR H . 51178 19 34 . 3 . 2 23 23 THR N N 15 118.8830 0.0000 . 1 . . . . . 19 THR N . 51178 19 35 . 3 . 2 24 24 LYS H H 1 8.3800 0.0000 . 1 . . . . . 20 LYS H . 51178 19 36 . 3 . 2 24 24 LYS N N 15 124.4940 0.0000 . 1 . . . . . 20 LYS N . 51178 19 37 . 3 . 2 25 25 ALA H H 1 8.3150 0.0000 . 1 . . . . . 21 ALA H . 51178 19 38 . 3 . 2 25 25 ALA N N 15 125.3170 0.0000 . 1 . . . . . 21 ALA N . 51178 19 39 . 3 . 2 26 26 GLN H H 1 8.3190 0.0000 . 1 . . . . . 22 GLN H . 51178 19 40 . 3 . 2 26 26 GLN N N 15 120.3750 0.0000 . 1 . . . . . 22 GLN N . 51178 19 41 . 3 . 2 27 27 LYS H H 1 8.3570 0.0000 . 1 . . . . . 23 LYS H . 51178 19 42 . 3 . 2 27 27 LYS N N 15 123.4760 0.0000 . 1 . . . . . 23 LYS N . 51178 19 43 . 3 . 2 28 28 LYS H H 1 8.4380 0.0000 . 1 . . . . . 24 LYS H . 51178 19 44 . 3 . 2 28 28 LYS N N 15 123.2980 0.0000 . 1 . . . . . 24 LYS N . 51178 19 45 . 3 . 2 29 29 ASP H H 1 8.3450 0.0000 . 1 . . . . . 25 ASP H . 51178 19 46 . 3 . 2 29 29 ASP N N 15 121.7800 0.0000 . 1 . . . . . 25 ASP N . 51178 19 47 . 3 . 2 30 30 GLY H H 1 8.3270 0.0000 . 1 . . . . . 26 GLY H . 51178 19 48 . 3 . 2 30 30 GLY N N 15 109.6890 0.0000 . 1 . . . . . 26 GLY N . 51178 19 49 . 3 . 2 31 31 LYS H H 1 8.1680 0.0000 . 1 . . . . . 27 LYS H . 51178 19 50 . 3 . 2 31 31 LYS N N 15 121.6110 0.0000 . 1 . . . . . 27 LYS N . 51178 19 51 . 3 . 2 129 129 LYS H H 1 7.7790 0.0000 . 1 . . . . . 125 LYS H . 51178 19 52 . 3 . 2 129 129 LYS N N 15 126.2010 0.0000 . 1 . . . . . 125 LYS N . 51178 19 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_20 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_20 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 20 _Assigned_chem_shift_list.Name 20 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 5 '2D 1H-15N HSQC' . . . 51178 20 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 . . 51178 20 2 $software_2 . . 51178 20 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 . 3 . 2 20 20 LYS H H 1 8.3150 0.0000 . 1 . . . . . 16 LYS H . 51178 20 2 . 3 . 2 20 20 LYS N N 15 123.4640 0.0000 . 1 . . . . . 16 LYS N . 51178 20 3 . 3 . 2 21 21 ALA H H 1 8.3180 0.0000 . 1 . . . . . 17 ALA H . 51178 20 4 . 3 . 2 21 21 ALA N N 15 126.1110 0.0000 . 1 . . . . . 17 ALA N . 51178 20 5 . 3 . 2 22 22 VAL H H 1 8.1740 0.0000 . 1 . . . . . 18 VAL H . 51178 20 6 . 3 . 2 22 22 VAL N N 15 120.4300 0.0000 . 1 . . . . . 18 VAL N . 51178 20 7 . 3 . 2 23 23 THR H H 1 8.2490 0.0000 . 1 . . . . . 19 THR H . 51178 20 8 . 3 . 2 23 23 THR N N 15 119.1400 0.0000 . 1 . . . . . 19 THR N . 51178 20 9 . 3 . 2 25 25 ALA H H 1 8.3310 0.0000 . 1 . . . . . 21 ALA H . 51178 20 10 . 3 . 2 25 25 ALA N N 15 125.5720 0.0000 . 1 . . . . . 21 ALA N . 51178 20 11 . 3 . 2 27 27 LYS H H 1 8.3690 0.0000 . 1 . . . . . 23 LYS H . 51178 20 12 . 3 . 2 27 27 LYS N N 15 123.6090 0.0000 . 1 . . . . . 23 LYS N . 51178 20 13 . 3 . 2 28 28 LYS H H 1 8.4740 0.0000 . 1 . . . . . 24 LYS H . 51178 20 14 . 3 . 2 28 28 LYS N N 15 123.5020 0.0000 . 1 . . . . . 24 LYS N . 51178 20 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_21 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_21 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 21 _Assigned_chem_shift_list.Name 21 _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' . . . 51178 21 6 '3D HNCO' . . . 51178 21 7 '3D HN(CA)CO' . . . 51178 21 8 '3D HNCACB' . . . 51178 21 9 '3D HN(CO)CACB' . . . 51178 21 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 . . 51178 21 2 $software_2 . . 51178 21 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 PRO C C 13 177.54 0.028 . 1 . . . . . -2 PRO C . 51178 21 2 . 1 . 1 2 2 PRO CA C 13 62.888 0.008 . 1 . . . . . -2 PRO CA . 51178 21 3 . 1 . 1 2 2 PRO CB C 13 31.448 0.001 . 1 . . . . . -2 PRO CB . 51178 21 4 . 1 . 1 3 3 GLY H H 1 8.63 0.005 . 1 . . . . . -1 GLY H . 51178 21 5 . 1 . 1 3 3 GLY C C 13 174.371 0.013 . 1 . . . . . -1 GLY C . 51178 21 6 . 1 . 1 3 3 GLY CA C 13 45.035 0.014 . 1 . . . . . -1 GLY CA . 51178 21 7 . 1 . 1 3 3 GLY N N 15 110.153 0.019 . 1 . . . . . -1 GLY N . 51178 21 8 . 1 . 1 4 4 MET H H 1 8.3 0.002 . 1 . . . . . 0 MET H . 51178 21 9 . 1 . 1 4 4 MET C C 13 176.665 0.015 . 1 . . . . . 0 MET C . 51178 21 10 . 1 . 1 4 4 MET CA C 13 55.19 0.025 . 1 . . . . . 0 MET CA . 51178 21 11 . 1 . 1 4 4 MET CB C 13 32.093 0.022 . 1 . . . . . 0 MET CB . 51178 21 12 . 1 . 1 4 4 MET N N 15 120.393 0.045 . 1 . . . . . 0 MET N . 51178 21 13 . 1 . 1 5 5 SER H H 1 8.395 0.006 . 1 . . . . . 1 SER H . 51178 21 14 . 1 . 1 5 5 SER C C 13 175.249 0.039 . 1 . . . . . 1 SER C . 51178 21 15 . 1 . 1 5 5 SER CA C 13 58.402 0.068 . 1 . . . . . 1 SER CA . 51178 21 16 . 1 . 1 5 5 SER CB C 13 63.49 0.033 . 1 . . . . . 1 SER CB . 51178 21 17 . 1 . 1 5 5 SER N N 15 117.317 0.035 . 1 . . . . . 1 SER N . 51178 21 18 . 1 . 1 6 6 GLY H H 1 8.471 0.002 . 1 . . . . . 2 GLY H . 51178 21 19 . 1 . 1 6 6 GLY C C 13 174.318 0.006 . 1 . . . . . 2 GLY C . 51178 21 20 . 1 . 1 6 6 GLY CA C 13 45.021 0.142 . 1 . . . . . 2 GLY CA . 51178 21 21 . 1 . 1 6 6 GLY N N 15 111.198 0.042 . 1 . . . . . 2 GLY N . 51178 21 22 . 1 . 1 7 7 ARG H H 1 8.174 0.002 . 1 . . . . . 3 ARG H . 51178 21 23 . 1 . 1 7 7 ARG C C 13 177.045 0.008 . 1 . . . . . 3 ARG C . 51178 21 24 . 1 . 1 7 7 ARG CA C 13 55.865 0.014 . 1 . . . . . 3 ARG CA . 51178 21 25 . 1 . 1 7 7 ARG CB C 13 29.802 0.095 . 1 . . . . . 3 ARG CB . 51178 21 26 . 1 . 1 7 7 ARG N N 15 120.688 0.019 . 1 . . . . . 3 ARG N . 51178 21 27 . 1 . 1 8 8 GLY H H 1 8.496 0.003 . 1 . . . . . 4 GLY H . 51178 21 28 . 1 . 1 8 8 GLY C C 13 174.276 0.003 . 1 . . . . . 4 GLY C . 51178 21 29 . 1 . 1 8 8 GLY CA C 13 44.888 0.018 . 1 . . . . . 4 GLY CA . 51178 21 30 . 1 . 1 8 8 GLY N N 15 110.174 0.039 . 1 . . . . . 4 GLY N . 51178 21 31 . 1 . 1 9 9 LYS H H 1 8.261 0.004 . 1 . . . . . 5 LYS H . 51178 21 32 . 1 . 1 9 9 LYS C C 13 177.034 0.024 . 1 . . . . . 5 LYS C . 51178 21 33 . 1 . 1 9 9 LYS CA C 13 56.148 0.296 . 1 . . . . . 5 LYS CA . 51178 21 34 . 1 . 1 9 9 LYS CB C 13 31.916 0.204 . 1 . . . . . 5 LYS CB . 51178 21 35 . 1 . 1 9 9 LYS N N 15 121.363 0.035 . 1 . . . . . 5 LYS N . 51178 21 36 . 1 . 1 10 10 GLN H H 1 8.549 0.004 . 1 . . . . . 6 GLN H . 51178 21 37 . 1 . 1 10 10 GLN C C 13 176.659 0.021 . 1 . . . . . 6 GLN C . 51178 21 38 . 1 . 1 10 10 GLN CA C 13 55.42 0.263 . 1 . . . . . 6 GLN CA . 51178 21 39 . 1 . 1 10 10 GLN CB C 13 28.445 0.053 . 1 . . . . . 6 GLN CB . 51178 21 40 . 1 . 1 10 10 GLN N N 15 121.81 0.054 . 1 . . . . . 6 GLN N . 51178 21 41 . 1 . 1 11 11 GLY H H 1 8.423 0.002 . 1 . . . . . 7 GLY H . 51178 21 42 . 1 . 1 11 11 GLY C C 13 174.754 0.008 . 1 . . . . . 7 GLY C . 51178 21 43 . 1 . 1 11 11 GLY CA C 13 45.133 0.052 . 1 . . . . . 7 GLY CA . 51178 21 44 . 1 . 1 11 11 GLY N N 15 110.397 0.102 . 1 . . . . . 7 GLY N . 51178 21 45 . 1 . 1 12 12 GLY H H 1 8.305 0.003 . 1 . . . . . 8 GLY H . 51178 21 46 . 1 . 1 12 12 GLY C C 13 174.025 0.000 . 1 . . . . . 8 GLY C . 51178 21 47 . 1 . 1 12 12 GLY CA C 13 44.972 0.000 . 1 . . . . . 8 GLY CA . 51178 21 48 . 1 . 1 12 12 GLY N N 15 109.297 0.032 . 1 . . . . . 8 GLY N . 51178 21 49 . 1 . 1 13 13 LYS H H 1 8.174 0.000 . 1 . . . . . 9 LYS H . 51178 21 50 . 1 . 1 13 13 LYS N N 15 121.308 0.000 . 1 . . . . . 9 LYS N . 51178 21 51 . 1 . 1 123 123 LYS C C 13 176.892 0.000 . 1 . . . . . 119 LYS C . 51178 21 52 . 1 . 1 123 123 LYS CA C 13 56.048 0.000 . 1 . . . . . 119 LYS CA . 51178 21 53 . 1 . 1 123 123 LYS CB C 13 31.979 0.000 . 1 . . . . . 119 LYS CB . 51178 21 54 . 1 . 1 124 124 THR H H 1 8.231 0.004 . 1 . . . . . 120 THR H . 51178 21 55 . 1 . 1 124 124 THR C C 13 174.503 0.009 . 1 . . . . . 120 THR C . 51178 21 56 . 1 . 1 124 124 THR CA C 13 61.329 0.104 . 1 . . . . . 120 THR CA . 51178 21 57 . 1 . 1 124 124 THR CB C 13 69.534 0.026 . 1 . . . . . 120 THR CB . 51178 21 58 . 1 . 1 124 124 THR N N 15 116.315 0.072 . 1 . . . . . 120 THR N . 51178 21 59 . 1 . 1 125 125 GLU H H 1 8.504 0.004 . 1 . . . . . 121 GLU H . 51178 21 60 . 1 . 1 125 125 GLU C C 13 176.417 0.020 . 1 . . . . . 121 GLU C . 51178 21 61 . 1 . 1 125 125 GLU CA C 13 56.075 0.167 . 1 . . . . . 121 GLU CA . 51178 21 62 . 1 . 1 125 125 GLU CB C 13 29.528 0.037 . 1 . . . . . 121 GLU CB . 51178 21 63 . 1 . 1 125 125 GLU N N 15 123.745 0.072 . 1 . . . . . 121 GLU N . 51178 21 64 . 1 . 1 126 126 SER H H 1 8.35 0.002 . 1 . . . . . 122 SER H . 51178 21 65 . 1 . 1 126 126 SER C C 13 174.568 0.009 . 1 . . . . . 122 SER C . 51178 21 66 . 1 . 1 126 126 SER CA C 13 58.239 0.148 . 1 . . . . . 122 SER CA . 51178 21 67 . 1 . 1 126 126 SER CB C 13 63.707 0.271 . 1 . . . . . 122 SER CB . 51178 21 68 . 1 . 1 126 126 SER N N 15 117.491 0.050 . 1 . . . . . 122 SER N . 51178 21 69 . 1 . 1 127 127 HIS H H 1 8.58 0.004 . 1 . . . . . 123 HIS H . 51178 21 70 . 1 . 1 127 127 HIS C C 13 174.348 0.031 . 1 . . . . . 123 HIS C . 51178 21 71 . 1 . 1 127 127 HIS CA C 13 55.087 0.022 . 1 . . . . . 123 HIS CA . 51178 21 72 . 1 . 1 127 127 HIS CB C 13 28.338 0.148 . 1 . . . . . 123 HIS CB . 51178 21 73 . 1 . 1 127 127 HIS N N 15 120.884 0.074 . 1 . . . . . 123 HIS N . 51178 21 74 . 1 . 1 128 128 HIS H H 1 8.461 0.003 . 1 . . . . . 124 HIS H . 51178 21 75 . 1 . 1 128 128 HIS C C 13 174.313 0.000 . 1 . . . . . 124 HIS C . 51178 21 76 . 1 . 1 128 128 HIS CA C 13 55.167 0.000 . 1 . . . . . 124 HIS CA . 51178 21 77 . 1 . 1 128 128 HIS CB C 13 28.732 0.000 . 1 . . . . . 124 HIS CB . 51178 21 78 . 1 . 1 128 128 HIS N N 15 119.977 0.061 . 1 . . . . . 124 HIS N . 51178 21 79 . 1 . 1 129 129 LYS H H 1 8.425 0.000 . 1 . . . . . 125 LYS H . 51178 21 80 . 1 . 1 129 129 LYS C C 13 176.205 0.028 . 1 . . . . . 125 LYS C . 51178 21 81 . 1 . 1 129 129 LYS CA C 13 55.858 0.033 . 1 . . . . . 125 LYS CA . 51178 21 82 . 1 . 1 129 129 LYS CB C 13 32.148 0.022 . 1 . . . . . 125 LYS CB . 51178 21 83 . 1 . 1 129 129 LYS N N 15 123.945 0.000 . 1 . . . . . 125 LYS N . 51178 21 84 . 1 . 1 130 130 ALA H H 1 8.434 0.005 . 1 . . . . . 126 ALA H . 51178 21 85 . 1 . 1 130 130 ALA C C 13 177.733 0.015 . 1 . . . . . 126 ALA C . 51178 21 86 . 1 . 1 130 130 ALA CA C 13 51.99 0.019 . 1 . . . . . 126 ALA CA . 51178 21 87 . 1 . 1 130 130 ALA CB C 13 18.451 0.010 . 1 . . . . . 126 ALA CB . 51178 21 88 . 1 . 1 130 130 ALA N N 15 126.4 0.068 . 1 . . . . . 126 ALA N . 51178 21 89 . 1 . 1 131 131 LYS H H 1 8.383 0.002 . 1 . . . . . 127 LYS H . 51178 21 90 . 1 . 1 131 131 LYS C C 13 177.322 0.057 . 1 . . . . . 127 LYS C . 51178 21 91 . 1 . 1 131 131 LYS CA C 13 56.326 0.045 . 1 . . . . . 127 LYS CA . 51178 21 92 . 1 . 1 131 131 LYS CB C 13 32.065 0.010 . 1 . . . . . 127 LYS CB . 51178 21 93 . 1 . 1 131 131 LYS N N 15 121.551 0.036 . 1 . . . . . 127 LYS N . 51178 21 94 . 1 . 1 132 132 GLY H H 1 8.449 0.002 . 1 . . . . . 128 GLY H . 51178 21 95 . 1 . 1 132 132 GLY C C 13 173.222 0.012 . 1 . . . . . 128 GLY C . 51178 21 96 . 1 . 1 132 132 GLY CA C 13 44.956 0.040 . 1 . . . . . 128 GLY CA . 51178 21 97 . 1 . 1 132 132 GLY N N 15 111.14 0.027 . 1 . . . . . 128 GLY N . 51178 21 98 . 1 . 1 133 133 LYS H H 1 7.798 0.002 . 1 . . . . . 129 LYS H . 51178 21 99 . 1 . 1 133 133 LYS C C 13 181.527 0.000 . 1 . . . . . 129 LYS C . 51178 21 100 . 1 . 1 133 133 LYS CA C 13 57.01 0.000 . 1 . . . . . 129 LYS CA . 51178 21 101 . 1 . 1 133 133 LYS CB C 13 32.701 0.000 . 1 . . . . . 129 LYS CB . 51178 21 102 . 1 . 1 133 133 LYS N N 15 126.215 0.067 . 1 . . . . . 129 LYS N . 51178 21 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_22 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_22 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 22 _Assigned_chem_shift_list.Name 22 _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' . . . 51178 22 6 '3D HNCO' . . . 51178 22 7 '3D HN(CA)CO' . . . 51178 22 8 '3D HNCACB' . . . 51178 22 9 '3D HN(CO)CACB' . . . 51178 22 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 . . 51178 22 2 $software_2 . . 51178 22 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 PRO C C 13 177.534 0.000 . 1 . . . . . -2 PRO C . 51178 22 2 . 1 . 1 2 2 PRO CA C 13 62.994 0.008 . 1 . . . . . -2 PRO CA . 51178 22 3 . 1 . 1 2 2 PRO CB C 13 31.266 0.000 . 1 . . . . . -2 PRO CB . 51178 22 4 . 1 . 1 3 3 GLY H H 1 8.665 0.002 . 1 . . . . . -1 GLY H . 51178 22 5 . 1 . 1 3 3 GLY C C 13 174.392 0.000 . 1 . . . . . -1 GLY C . 51178 22 6 . 1 . 1 3 3 GLY CA C 13 44.961 0.000 . 1 . . . . . -1 GLY CA . 51178 22 7 . 1 . 1 3 3 GLY N N 15 110.165 0.017 . 1 . . . . . -1 GLY N . 51178 22 8 . 1 . 1 5 5 SER C C 13 175.19 0.000 . 1 . . . . . 1 SER C . 51178 22 9 . 1 . 1 5 5 SER CA C 13 58.343 0.000 . 1 . . . . . 1 SER CA . 51178 22 10 . 1 . 1 5 5 SER CB C 13 63.571 0.000 . 1 . . . . . 1 SER CB . 51178 22 11 . 1 . 1 6 6 GLY H H 1 8.512 0.007 . 1 . . . . . 2 GLY H . 51178 22 12 . 1 . 1 6 6 GLY C C 13 174.366 0.000 . 1 . . . . . 2 GLY C . 51178 22 13 . 1 . 1 6 6 GLY CA C 13 45.275 0.000 . 1 . . . . . 2 GLY CA . 51178 22 14 . 1 . 1 6 6 GLY N N 15 111.325 0.017 . 1 . . . . . 2 GLY N . 51178 22 15 . 1 . 1 7 7 ARG H H 1 8.186 0.002 . 1 . . . . . 3 ARG H . 51178 22 16 . 1 . 1 7 7 ARG N N 15 120.739 0.017 . 1 . . . . . 3 ARG N . 51178 22 17 . 1 . 1 8 8 GLY H H 1 8.537 0.000 . 1 . . . . . 4 GLY H . 51178 22 18 . 1 . 1 8 8 GLY C C 13 174.387 0.000 . 1 . . . . . 4 GLY C . 51178 22 19 . 1 . 1 8 8 GLY CA C 13 45.058 0.011 . 1 . . . . . 4 GLY CA . 51178 22 20 . 1 . 1 8 8 GLY N N 15 110.355 0.000 . 1 . . . . . 4 GLY N . 51178 22 21 . 1 . 1 9 9 LYS H H 1 8.205 0.002 . 1 . . . . . 5 LYS H . 51178 22 22 . 1 . 1 9 9 LYS C C 13 177.062 0.000 . 1 . . . . . 5 LYS C . 51178 22 23 . 1 . 1 9 9 LYS CA C 13 56.213 0.000 . 1 . . . . . 5 LYS CA . 51178 22 24 . 1 . 1 9 9 LYS CB C 13 31.907 0.000 . 1 . . . . . 5 LYS CB . 51178 22 25 . 1 . 1 9 9 LYS N N 15 121.191 0.069 . 1 . . . . . 5 LYS N . 51178 22 26 . 1 . 1 11 11 GLY H H 1 8.449 0.000 . 1 . . . . . 7 GLY H . 51178 22 27 . 1 . 1 11 11 GLY N N 15 110.497 0.000 . 1 . . . . . 7 GLY N . 51178 22 28 . 1 . 1 129 129 LYS C C 13 176.107 0.000 . 1 . . . . . 125 LYS C . 51178 22 29 . 1 . 1 129 129 LYS CA C 13 55.804 0.019 . 1 . . . . . 125 LYS CA . 51178 22 30 . 1 . 1 129 129 LYS CB C 13 32.102 0.000 . 1 . . . . . 125 LYS CB . 51178 22 31 . 1 . 1 130 130 ALA H H 1 8.38 0.006 . 1 . . . . . 126 ALA H . 51178 22 32 . 1 . 1 130 130 ALA C C 13 177.717 0.074 . 1 . . . . . 126 ALA C . 51178 22 33 . 1 . 1 130 130 ALA CA C 13 52.023 0.034 . 1 . . . . . 126 ALA CA . 51178 22 34 . 1 . 1 130 130 ALA CB C 13 18.448 0.047 . 1 . . . . . 126 ALA CB . 51178 22 35 . 1 . 1 130 130 ALA N N 15 126.279 0.017 . 1 . . . . . 126 ALA N . 51178 22 36 . 1 . 1 131 131 LYS H H 1 8.441 0.002 . 1 . . . . . 127 LYS H . 51178 22 37 . 1 . 1 131 131 LYS C C 13 177.294 0.053 . 1 . . . . . 127 LYS C . 51178 22 38 . 1 . 1 131 131 LYS CA C 13 56.337 0.166 . 1 . . . . . 127 LYS CA . 51178 22 39 . 1 . 1 131 131 LYS CB C 13 32.018 0.110 . 1 . . . . . 127 LYS CB . 51178 22 40 . 1 . 1 131 131 LYS N N 15 121.739 0.085 . 1 . . . . . 127 LYS N . 51178 22 41 . 1 . 1 132 132 GLY H H 1 8.418 0.002 . 1 . . . . . 128 GLY H . 51178 22 42 . 1 . 1 132 132 GLY C C 13 173.187 0.000 . 1 . . . . . 128 GLY C . 51178 22 43 . 1 . 1 132 132 GLY CA C 13 44.857 0.000 . 1 . . . . . 128 GLY CA . 51178 22 44 . 1 . 1 132 132 GLY N N 15 111.139 0.019 . 1 . . . . . 128 GLY N . 51178 22 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_23 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_23 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 23 _Assigned_chem_shift_list.Name 23 _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' . . . 51178 23 6 '3D HNCO' . . . 51178 23 7 '3D HN(CA)CO' . . . 51178 23 8 '3D HNCACB' . . . 51178 23 9 '3D HN(CO)CACB' . . . 51178 23 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 . . 51178 23 2 $software_2 . . 51178 23 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 4 4 MET C C 13 176.67 0.000 . 1 . . . . . 0 MET C . 51178 23 2 . 1 . 1 4 4 MET CA C 13 55.312 0.000 . 1 . . . . . 0 MET CA . 51178 23 3 . 1 . 1 4 4 MET CB C 13 31.998 0.000 . 1 . . . . . 0 MET CB . 51178 23 4 . 1 . 1 5 5 SER H H 1 8.404 0.002 . 1 . . . . . 1 SER H . 51178 23 5 . 1 . 1 5 5 SER CA C 13 58.343 0.000 . 1 . . . . . 1 SER CA . 51178 23 6 . 1 . 1 5 5 SER CB C 13 63.466 0.000 . 1 . . . . . 1 SER CB . 51178 23 7 . 1 . 1 5 5 SER N N 15 117.159 0.017 . 1 . . . . . 1 SER N . 51178 23 8 . 1 . 1 7 7 ARG C C 13 177.102 0.019 . 1 . . . . . 3 ARG C . 51178 23 9 . 1 . 1 7 7 ARG CA C 13 56.096 0.074 . 1 . . . . . 3 ARG CA . 51178 23 10 . 1 . 1 7 7 ARG CB C 13 29.488 0.148 . 1 . . . . . 3 ARG CB . 51178 23 11 . 1 . 1 8 8 GLY H H 1 8.473 0.003 . 1 . . . . . 4 GLY H . 51178 23 12 . 1 . 1 8 8 GLY C C 13 174.418 0.000 . 1 . . . . . 4 GLY C . 51178 23 13 . 1 . 1 8 8 GLY CA C 13 44.961 0.000 . 1 . . . . . 4 GLY CA . 51178 23 14 . 1 . 1 8 8 GLY N N 15 109.97 0.023 . 1 . . . . . 4 GLY N . 51178 23 15 . 1 . 1 9 9 LYS C C 13 177.115 0.000 . 1 . . . . . 5 LYS C . 51178 23 16 . 1 . 1 9 9 LYS CA C 13 55.987 0.000 . 1 . . . . . 5 LYS CA . 51178 23 17 . 1 . 1 10 10 GLN H H 1 8.466 0.002 . 1 . . . . . 6 GLN H . 51178 23 18 . 1 . 1 10 10 GLN C C 13 176.702 0.028 . 1 . . . . . 6 GLN C . 51178 23 19 . 1 . 1 10 10 GLN CA C 13 55.765 0.038 . 1 . . . . . 6 GLN CA . 51178 23 20 . 1 . 1 10 10 GLN N N 15 121.153 0.067 . 1 . . . . . 6 GLN N . 51178 23 21 . 1 . 1 11 11 GLY H H 1 8.347 0.004 . 1 . . . . . 7 GLY H . 51178 23 22 . 1 . 1 11 11 GLY C C 13 174.784 0.000 . 1 . . . . . 7 GLY C . 51178 23 23 . 1 . 1 11 11 GLY CA C 13 45.035 0.105 . 1 . . . . . 7 GLY CA . 51178 23 24 . 1 . 1 11 11 GLY N N 15 110.078 0.057 . 1 . . . . . 7 GLY N . 51178 23 25 . 1 . 1 12 12 GLY H H 1 8.237 0.002 . 1 . . . . . 8 GLY H . 51178 23 26 . 1 . 1 12 12 GLY CA C 13 45.066 0.000 . 1 . . . . . 8 GLY CA . 51178 23 27 . 1 . 1 12 12 GLY N N 15 109.106 0.038 . 1 . . . . . 8 GLY N . 51178 23 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_24 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_24 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 24 _Assigned_chem_shift_list.Name 24 _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' . . . 51178 24 6 '3D HNCO' . . . 51178 24 7 '3D HN(CA)CO' . . . 51178 24 8 '3D HNCACB' . . . 51178 24 9 '3D HN(CO)CACB' . . . 51178 24 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 . . 51178 24 2 $software_2 . . 51178 24 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 . 3 . 2 2 2 PRO C C 13 177.455 0.000 . 1 . . . . . -2 PRO C . 51178 24 2 . 3 . 2 2 2 PRO CA C 13 62.906 0.018 . 1 . . . . . -2 PRO CA . 51178 24 3 . 3 . 2 2 2 PRO CB C 13 31.386 0.022 . 1 . . . . . -2 PRO CB . 51178 24 4 . 3 . 2 3 3 GLY H H 1 8.589 0.002 . 1 . . . . . -1 GLY H . 51178 24 5 . 3 . 2 3 3 GLY C C 13 173.783 0.028 . 1 . . . . . -1 GLY C . 51178 24 6 . 3 . 2 3 3 GLY CA C 13 44.668 0.016 . 1 . . . . . -1 GLY CA . 51178 24 7 . 3 . 2 3 3 GLY N N 15 110.409 0.058 . 1 . . . . . -1 GLY N . 51178 24 8 . 3 . 2 4 4 MET H H 1 8.103 0.004 . 1 . . . . . 0 MET H . 51178 24 9 . 3 . 2 4 4 MET C C 13 174.208 0.000 . 1 . . . . . 0 MET C . 51178 24 10 . 3 . 2 4 4 MET CA C 13 52.846 0.000 . 1 . . . . . 0 MET CA . 51178 24 11 . 3 . 2 4 4 MET CB C 13 31.869 0.000 . 1 . . . . . 0 MET CB . 51178 24 12 . 3 . 2 4 4 MET N N 15 121.398 0.066 . 1 . . . . . 0 MET N . 51178 24 13 . 3 . 2 5 5 PRO C C 13 176.67 0.000 . 1 . . . . . 1 PRO C . 51178 24 14 . 3 . 2 5 5 PRO CA C 13 62.615 0.000 . 1 . . . . . 1 PRO CA . 51178 24 15 . 3 . 2 5 5 PRO CB C 13 31.214 0.000 . 1 . . . . . 1 PRO CB . 51178 24 16 . 3 . 2 6 6 GLU H H 1 8.439 0.002 . 1 . . . . . 2 GLU H . 51178 24 17 . 3 . 2 6 6 GLU C C 13 174.667 0.000 . 1 . . . . . 2 GLU C . 51178 24 18 . 3 . 2 6 6 GLU CA C 13 53.931 0.000 . 1 . . . . . 2 GLU CA . 51178 24 19 . 3 . 2 6 6 GLU CB C 13 28.933 0.000 . 1 . . . . . 2 GLU CB . 51178 24 20 . 3 . 2 6 6 GLU N N 15 122.918 0.023 . 1 . . . . . 2 GLU N . 51178 24 21 . 3 . 2 7 7 PRO C C 13 176.744 0.031 . 1 . . . . . 3 PRO C . 51178 24 22 . 3 . 2 7 7 PRO CA C 13 62.655 0.026 . 1 . . . . . 3 PRO CA . 51178 24 23 . 3 . 2 7 7 PRO CB C 13 31.292 0.024 . 1 . . . . . 3 PRO CB . 51178 24 24 . 3 . 2 8 8 ALA H H 1 8.373 0.004 . 1 . . . . . 4 ALA H . 51178 24 25 . 3 . 2 8 8 ALA C C 13 177.894 0.028 . 1 . . . . . 4 ALA C . 51178 24 26 . 3 . 2 8 8 ALA CA C 13 52.03 0.001 . 1 . . . . . 4 ALA CA . 51178 24 27 . 3 . 2 8 8 ALA CB C 13 18.352 0.014 . 1 . . . . . 4 ALA CB . 51178 24 28 . 3 . 2 8 8 ALA N N 15 124.425 0.059 . 1 . . . . . 4 ALA N . 51178 24 29 . 3 . 2 9 9 LYS H H 1 8.284 0.002 . 1 . . . . . 5 LYS H . 51178 24 30 . 3 . 2 9 9 LYS C C 13 176.674 0.020 . 1 . . . . . 5 LYS C . 51178 24 31 . 3 . 2 9 9 LYS CA C 13 55.77 0.035 . 1 . . . . . 5 LYS CA . 51178 24 32 . 3 . 2 9 9 LYS CB C 13 32.198 0.016 . 1 . . . . . 5 LYS CB . 51178 24 33 . 3 . 2 9 9 LYS N N 15 121.201 0.038 . 1 . . . . . 5 LYS N . 51178 24 34 . 3 . 2 10 10 SER H H 1 8.271 0.002 . 1 . . . . . 6 SER H . 51178 24 35 . 3 . 2 10 10 SER C C 13 173.667 0.015 . 1 . . . . . 6 SER C . 51178 24 36 . 3 . 2 10 10 SER CA C 13 57.736 0.043 . 1 . . . . . 6 SER CA . 51178 24 37 . 3 . 2 10 10 SER CB C 13 63.785 0.003 . 1 . . . . . 6 SER CB . 51178 24 38 . 3 . 2 10 10 SER N N 15 117.707 0.017 . 1 . . . . . 6 SER N . 51178 24 39 . 3 . 2 11 11 ALA H H 1 8.291 0.002 . 1 . . . . . 7 ALA H . 51178 24 40 . 3 . 2 11 11 ALA C C 13 175.308 0.000 . 1 . . . . . 7 ALA C . 51178 24 41 . 3 . 2 11 11 ALA CA C 13 50.154 0.000 . 1 . . . . . 7 ALA CA . 51178 24 42 . 3 . 2 11 11 ALA CB C 13 17.555 0.000 . 1 . . . . . 7 ALA CB . 51178 24 43 . 3 . 2 11 11 ALA N N 15 127.389 0.042 . 1 . . . . . 7 ALA N . 51178 24 44 . 3 . 2 12 12 PRO C C 13 176.362 0.009 . 1 . . . . . 8 PRO C . 51178 24 45 . 3 . 2 12 12 PRO CA C 13 62.297 0.035 . 1 . . . . . 8 PRO CA . 51178 24 46 . 3 . 2 12 12 PRO CB C 13 31.24 0.016 . 1 . . . . . 8 PRO CB . 51178 24 47 . 3 . 2 13 13 ALA H H 1 8.394 0.002 . 1 . . . . . 9 ALA H . 51178 24 48 . 3 . 2 13 13 ALA C C 13 175.583 0.000 . 1 . . . . . 9 ALA C . 51178 24 49 . 3 . 2 13 13 ALA CA C 13 49.986 0.000 . 1 . . . . . 9 ALA CA . 51178 24 50 . 3 . 2 13 13 ALA CB C 13 17.21 0.000 . 1 . . . . . 9 ALA CB . 51178 24 51 . 3 . 2 13 13 ALA N N 15 126.153 0.017 . 1 . . . . . 9 ALA N . 51178 24 52 . 3 . 2 14 14 PRO C C 13 176.945 0.000 . 1 . . . . . 10 PRO C . 51178 24 53 . 3 . 2 15 15 LYS H H 1 8.439 0.002 . 1 . . . . . 11 LYS H . 51178 24 54 . 3 . 2 15 15 LYS C C 13 176.884 0.020 . 1 . . . . . 11 LYS C . 51178 24 55 . 3 . 2 15 15 LYS CA C 13 55.806 0.016 . 1 . . . . . 11 LYS CA . 51178 24 56 . 3 . 2 15 15 LYS CB C 13 32.163 0.061 . 1 . . . . . 11 LYS CB . 51178 24 57 . 3 . 2 15 15 LYS N N 15 122.568 0.088 . 1 . . . . . 11 LYS N . 51178 24 58 . 3 . 2 16 16 LYS H H 1 8.479 0.005 . 1 . . . . . 12 LYS H . 51178 24 59 . 3 . 2 16 16 LYS C C 13 177.198 0.008 . 1 . . . . . 12 LYS C . 51178 24 60 . 3 . 2 16 16 LYS CA C 13 56.317 0.107 . 1 . . . . . 12 LYS CA . 51178 24 61 . 3 . 2 16 16 LYS CB C 13 32.092 0.008 . 1 . . . . . 12 LYS CB . 51178 24 62 . 3 . 2 16 16 LYS N N 15 123.698 0.030 . 1 . . . . . 12 LYS N . 51178 24 63 . 3 . 2 17 17 GLY H H 1 8.541 0.002 . 1 . . . . . 13 GLY H . 51178 24 64 . 3 . 2 17 17 GLY C C 13 174.157 0.024 . 1 . . . . . 13 GLY C . 51178 24 65 . 3 . 2 17 17 GLY CA C 13 44.832 0.050 . 1 . . . . . 13 GLY CA . 51178 24 66 . 3 . 2 17 17 GLY N N 15 111.087 0.019 . 1 . . . . . 13 GLY N . 51178 24 67 . 3 . 2 18 18 SER H H 1 8.205 0.002 . 1 . . . . . 14 SER H . 51178 24 68 . 3 . 2 18 18 SER C C 13 174.824 0.037 . 1 . . . . . 14 SER C . 51178 24 69 . 3 . 2 18 18 SER CA C 13 58.128 0.106 . 1 . . . . . 14 SER CA . 51178 24 70 . 3 . 2 18 18 SER CB C 13 63.86 0.035 . 1 . . . . . 14 SER CB . 51178 24 71 . 3 . 2 18 18 SER N N 15 116.132 0.058 . 1 . . . . . 14 SER N . 51178 24 72 . 3 . 2 19 19 LYS H H 1 8.513 0.004 . 1 . . . . . 15 LYS H . 51178 24 73 . 3 . 2 19 19 LYS C C 13 176.857 0.013 . 1 . . . . . 15 LYS C . 51178 24 74 . 3 . 2 19 19 LYS CA C 13 56.192 0.008 . 1 . . . . . 15 LYS CA . 51178 24 75 . 3 . 2 19 19 LYS CB C 13 31.995 0.065 . 1 . . . . . 15 LYS CB . 51178 24 76 . 3 . 2 19 19 LYS N N 15 124.008 0.055 . 1 . . . . . 15 LYS N . 51178 24 77 . 3 . 2 20 20 LYS H H 1 8.324 0.005 . 1 . . . . . 16 LYS H . 51178 24 78 . 3 . 2 20 20 LYS C C 13 176.462 0.002 . 1 . . . . . 16 LYS C . 51178 24 79 . 3 . 2 20 20 LYS CA C 13 56.201 0.130 . 1 . . . . . 16 LYS CA . 51178 24 80 . 3 . 2 20 20 LYS CB C 13 32.08 0.012 . 1 . . . . . 16 LYS CB . 51178 24 81 . 3 . 2 20 20 LYS N N 15 122.837 0.097 . 1 . . . . . 16 LYS N . 51178 24 82 . 3 . 2 21 21 ALA H H 1 8.3 0.002 . 1 . . . . . 17 ALA H . 51178 24 83 . 3 . 2 21 21 ALA C C 13 177.9 0.019 . 1 . . . . . 17 ALA C . 51178 24 84 . 3 . 2 21 21 ALA CA C 13 52.126 0.024 . 1 . . . . . 17 ALA CA . 51178 24 85 . 3 . 2 21 21 ALA CB C 13 18.464 0.133 . 1 . . . . . 17 ALA CB . 51178 24 86 . 3 . 2 21 21 ALA N N 15 125.697 0.099 . 1 . . . . . 17 ALA N . 51178 24 87 . 3 . 2 22 22 VAL H H 1 8.152 0.003 . 1 . . . . . 18 VAL H . 51178 24 88 . 3 . 2 22 22 VAL C C 13 176.643 0.000 . 1 . . . . . 18 VAL C . 51178 24 89 . 3 . 2 22 22 VAL CA C 13 62.043 0.030 . 1 . . . . . 18 VAL CA . 51178 24 90 . 3 . 2 22 22 VAL CB C 13 31.96 0.006 . 1 . . . . . 18 VAL CB . 51178 24 91 . 3 . 2 22 22 VAL N N 15 120.116 0.062 . 1 . . . . . 18 VAL N . 51178 24 92 . 3 . 2 23 23 THR H H 1 8.216 0.002 . 1 . . . . . 19 THR H . 51178 24 93 . 3 . 2 23 23 THR C C 13 174.667 0.037 . 1 . . . . . 19 THR C . 51178 24 94 . 3 . 2 23 23 THR CA C 13 61.922 0.000 . 1 . . . . . 19 THR CA . 51178 24 95 . 3 . 2 23 23 THR CB C 13 69.382 0.000 . 1 . . . . . 19 THR CB . 51178 24 96 . 3 . 2 23 23 THR N N 15 118.688 0.040 . 1 . . . . . 19 THR N . 51178 24 97 . 3 . 2 24 24 LYS H H 1 8.388 0.007 . 1 . . . . . 20 LYS H . 51178 24 98 . 3 . 2 24 24 LYS C C 13 176.617 0.037 . 1 . . . . . 20 LYS C . 51178 24 99 . 3 . 2 24 24 LYS CA C 13 56.078 0.050 . 1 . . . . . 20 LYS CA . 51178 24 100 . 3 . 2 24 24 LYS CB C 13 32.207 0.105 . 1 . . . . . 20 LYS CB . 51178 24 101 . 3 . 2 24 24 LYS N N 15 124.615 0.022 . 1 . . . . . 20 LYS N . 51178 24 102 . 3 . 2 25 25 ALA H H 1 8.287 0.006 . 1 . . . . . 21 ALA H . 51178 24 103 . 3 . 2 25 25 ALA C C 13 177.841 0.046 . 1 . . . . . 21 ALA C . 51178 24 104 . 3 . 2 25 25 ALA CA C 13 52.384 0.000 . 1 . . . . . 21 ALA CA . 51178 24 105 . 3 . 2 25 25 ALA CB C 13 18.34 0.000 . 1 . . . . . 21 ALA CB . 51178 24 106 . 3 . 2 25 25 ALA N N 15 125.069 0.170 . 1 . . . . . 21 ALA N . 51178 24 107 . 3 . 2 26 26 GLN H H 1 8.288 0.002 . 1 . . . . . 22 GLN H . 51178 24 108 . 3 . 2 26 26 GLN C C 13 176.316 0.000 . 1 . . . . . 22 GLN C . 51178 24 109 . 3 . 2 26 26 GLN CA C 13 55.416 0.148 . 1 . . . . . 22 GLN CA . 51178 24 110 . 3 . 2 26 26 GLN CB C 13 28.757 0.148 . 1 . . . . . 22 GLN CB . 51178 24 111 . 3 . 2 26 26 GLN N N 15 120.017 0.017 . 1 . . . . . 22 GLN N . 51178 24 112 . 3 . 2 27 27 LYS H H 1 8.341 0.002 . 1 . . . . . 23 LYS H . 51178 24 113 . 3 . 2 27 27 LYS C C 13 176.892 0.000 . 1 . . . . . 23 LYS C . 51178 24 114 . 3 . 2 27 27 LYS CA C 13 56.148 0.000 . 1 . . . . . 23 LYS CA . 51178 24 115 . 3 . 2 27 27 LYS CB C 13 32.102 0.000 . 1 . . . . . 23 LYS CB . 51178 24 116 . 3 . 2 27 27 LYS N N 15 123.284 0.017 . 1 . . . . . 23 LYS N . 51178 24 117 . 3 . 2 28 28 LYS H H 1 8.41 0.002 . 1 . . . . . 24 LYS H . 51178 24 118 . 3 . 2 28 28 LYS C C 13 176.473 0.000 . 1 . . . . . 24 LYS C . 51178 24 119 . 3 . 2 28 28 LYS CA C 13 56.462 0.000 . 1 . . . . . 24 LYS CA . 51178 24 120 . 3 . 2 28 28 LYS CB C 13 32.102 0.000 . 1 . . . . . 24 LYS CB . 51178 24 121 . 3 . 2 28 28 LYS N N 15 123.019 0.017 . 1 . . . . . 24 LYS N . 51178 24 122 . 3 . 2 29 29 ASP H H 1 8.304 0.003 . 1 . . . . . 25 ASP H . 51178 24 123 . 3 . 2 29 29 ASP C C 13 176.827 0.000 . 1 . . . . . 25 ASP C . 51178 24 124 . 3 . 2 29 29 ASP CA C 13 54.041 0.000 . 1 . . . . . 25 ASP CA . 51178 24 125 . 3 . 2 29 29 ASP CB C 13 40.756 0.052 . 1 . . . . . 25 ASP CB . 51178 24 126 . 3 . 2 29 29 ASP N N 15 121.334 0.025 . 1 . . . . . 25 ASP N . 51178 24 127 . 3 . 2 30 30 GLY H H 1 8.323 0.002 . 1 . . . . . 26 GLY H . 51178 24 128 . 3 . 2 30 30 GLY C C 13 174.326 0.000 . 1 . . . . . 26 GLY C . 51178 24 129 . 3 . 2 30 30 GLY CA C 13 44.892 0.160 . 1 . . . . . 26 GLY CA . 51178 24 130 . 3 . 2 30 30 GLY N N 15 109.614 0.041 . 1 . . . . . 26 GLY N . 51178 24 131 . 3 . 2 31 31 LYS H H 1 8.129 0.006 . 1 . . . . . 27 LYS H . 51178 24 132 . 3 . 2 31 31 LYS C C 13 176.801 0.000 . 1 . . . . . 27 LYS C . 51178 24 133 . 3 . 2 31 31 LYS CA C 13 55.57 0.000 . 1 . . . . . 27 LYS CA . 51178 24 134 . 3 . 2 31 31 LYS CB C 13 31.684 0.000 . 1 . . . . . 27 LYS CB . 51178 24 135 . 3 . 2 31 31 LYS N N 15 121.492 0.041 . 1 . . . . . 27 LYS N . 51178 24 136 . 3 . 2 128 128 ALA C C 13 176.329 0.000 . 1 . . . . . 124 ALA C . 51178 24 137 . 3 . 2 128 128 ALA CA C 13 52.046 0.005 . 1 . . . . . 124 ALA CA . 51178 24 138 . 3 . 2 128 128 ALA CB C 13 18.354 0.009 . 1 . . . . . 124 ALA CB . 51178 24 139 . 3 . 2 129 129 LYS H H 1 7.727 0.002 . 1 . . . . . 125 LYS H . 51178 24 140 . 3 . 2 129 129 LYS C C 13 181.534 0.000 . 1 . . . . . 125 LYS C . 51178 24 141 . 3 . 2 129 129 LYS CA C 13 57.5 0.000 . 1 . . . . . 125 LYS CA . 51178 24 142 . 3 . 2 129 129 LYS CB C 13 32.718 0.000 . 1 . . . . . 125 LYS CB . 51178 24 143 . 3 . 2 129 129 LYS N N 15 126.142 0.057 . 1 . . . . . 125 LYS N . 51178 24 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_25 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_25 _Assigned_chem_shift_list.Entry_ID 51178 _Assigned_chem_shift_list.ID 25 _Assigned_chem_shift_list.Name 25 _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' . . . 51178 25 6 '3D HNCO' . . . 51178 25 7 '3D HN(CA)CO' . . . 51178 25 8 '3D HNCACB' . . . 51178 25 9 '3D HN(CO)CACB' . . . 51178 25 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 . . 51178 25 2 $software_2 . . 51178 25 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 . 3 . 2 9 9 LYS C C 13 176.604 0.000 . 1 . . . . . 5 LYS C . 51178 25 2 . 3 . 2 9 9 LYS CA C 13 55.769 0.000 . 1 . . . . . 5 LYS CA . 51178 25 3 . 3 . 2 9 9 LYS CB C 13 32.263 0.000 . 1 . . . . . 5 LYS CB . 51178 25 4 . 3 . 2 10 10 SER H H 1 8.305 0.003 . 1 . . . . . 6 SER H . 51178 25 5 . 3 . 2 10 10 SER C C 13 173.685 0.000 . 1 . . . . . 6 SER C . 51178 25 6 . 3 . 2 10 10 SER CA C 13 57.925 0.000 . 1 . . . . . 6 SER CA . 51178 25 7 . 3 . 2 10 10 SER CB C 13 63.571 0.000 . 1 . . . . . 6 SER CB . 51178 25 8 . 3 . 2 10 10 SER N N 15 117.921 0.048 . 1 . . . . . 6 SER N . 51178 25 9 . 3 . 2 19 19 LYS C C 13 176.853 0.000 . 1 . . . . . 15 LYS C . 51178 25 10 . 3 . 2 19 19 LYS CA C 13 55.834 0.000 . 1 . . . . . 15 LYS CA . 51178 25 11 . 3 . 2 19 19 LYS CB C 13 32.102 0.000 . 1 . . . . . 15 LYS CB . 51178 25 12 . 3 . 2 20 20 LYS H H 1 8.338 0.002 . 1 . . . . . 16 LYS H . 51178 25 13 . 3 . 2 20 20 LYS C C 13 176.467 0.009 . 1 . . . . . 16 LYS C . 51178 25 14 . 3 . 2 20 20 LYS CA C 13 56.2 0.074 . 1 . . . . . 16 LYS CA . 51178 25 15 . 3 . 2 20 20 LYS CB C 13 32.05 0.074 . 1 . . . . . 16 LYS CB . 51178 25 16 . 3 . 2 20 20 LYS N N 15 122.895 0.017 . 1 . . . . . 16 LYS N . 51178 25 17 . 3 . 2 21 21 ALA H H 1 8.313 0.002 . 1 . . . . . 17 ALA H . 51178 25 18 . 3 . 2 21 21 ALA C C 13 177.92 0.046 . 1 . . . . . 17 ALA C . 51178 25 19 . 3 . 2 21 21 ALA CA C 13 52.175 0.000 . 1 . . . . . 17 ALA CA . 51178 25 20 . 3 . 2 21 21 ALA CB C 13 18.406 0.000 . 1 . . . . . 17 ALA CB . 51178 25 21 . 3 . 2 21 21 ALA N N 15 125.699 0.017 . 1 . . . . . 17 ALA N . 51178 25 22 . 3 . 2 22 22 VAL H H 1 8.161 0.002 . 1 . . . . . 18 VAL H . 51178 25 23 . 3 . 2 22 22 VAL C C 13 176.657 0.000 . 1 . . . . . 18 VAL C . 51178 25 24 . 3 . 2 22 22 VAL N N 15 120.197 0.017 . 1 . . . . . 18 VAL N . 51178 25 25 . 3 . 2 26 26 GLN C C 13 176.264 0.000 . 1 . . . . . 22 GLN C . 51178 25 26 . 3 . 2 26 26 GLN CA C 13 55.416 0.000 . 1 . . . . . 22 GLN CA . 51178 25 27 . 3 . 2 26 26 GLN CB C 13 28.717 0.026 . 1 . . . . . 22 GLN CB . 51178 25 28 . 3 . 2 27 27 LYS H H 1 8.355 0.004 . 1 . . . . . 23 LYS H . 51178 25 29 . 3 . 2 27 27 LYS C C 13 176.903 0.004 . 1 . . . . . 23 LYS C . 51178 25 30 . 3 . 2 27 27 LYS CA C 13 56.231 0.117 . 1 . . . . . 23 LYS CA . 51178 25 31 . 3 . 2 27 27 LYS CB C 13 32.249 0.088 . 1 . . . . . 23 LYS CB . 51178 25 32 . 3 . 2 27 27 LYS N N 15 123.37 0.058 . 1 . . . . . 23 LYS N . 51178 25 33 . 3 . 2 28 28 LYS H H 1 8.417 0.003 . 1 . . . . . 24 LYS H . 51178 25 34 . 3 . 2 28 28 LYS C C 13 176.499 0.019 . 1 . . . . . 24 LYS C . 51178 25 35 . 3 . 2 28 28 LYS CA C 13 56.462 0.000 . 1 . . . . . 24 LYS CA . 51178 25 36 . 3 . 2 28 28 LYS CB C 13 31.998 0.000 . 1 . . . . . 24 LYS CB . 51178 25 37 . 3 . 2 28 28 LYS N N 15 123.096 0.055 . 1 . . . . . 24 LYS N . 51178 25 38 . 3 . 2 29 29 ASP H H 1 8.324 0.005 . 1 . . . . . 25 ASP H . 51178 25 39 . 3 . 2 29 29 ASP C C 13 176.643 0.000 . 1 . . . . . 25 ASP C . 51178 25 40 . 3 . 2 29 29 ASP CA C 13 54.014 0.000 . 1 . . . . . 25 ASP CA . 51178 25 41 . 3 . 2 29 29 ASP CB C 13 40.587 0.196 . 1 . . . . . 25 ASP CB . 51178 25 42 . 3 . 2 29 29 ASP N N 15 121.528 0.083 . 1 . . . . . 25 ASP N . 51178 25 43 . 3 . 2 30 30 GLY H H 1 8.242 0.002 . 1 . . . . . 26 GLY H . 51178 25 44 . 3 . 2 30 30 GLY CA C 13 44.961 0.000 . 1 . . . . . 26 GLY CA . 51178 25 45 . 3 . 2 30 30 GLY N N 15 109.244 0.049 . 1 . . . . . 26 GLY N . 51178 25 stop_ save_