################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_Ac-GGAGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGAGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 ALA H H 1 8.35 . . 1 . . . . . . . . 4747 1 2 . 1 1 4 4 ALA HA H 1 4.35 . . 1 . . . . . . . . 4747 1 3 . 1 1 4 4 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4747 1 4 . 1 1 4 4 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4747 1 5 . 1 1 4 4 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4747 1 6 . 1 1 4 4 ALA C C 13 178.5 . . 1 . . . . . . . . 4747 1 7 . 1 1 4 4 ALA CA C 13 52.82 . . 1 . . . . . . . . 4747 1 8 . 1 1 4 4 ALA CB C 13 19.26 . . 1 . . . . . . . . 4747 1 9 . 1 1 4 4 ALA N N 15 125 . . 1 . . . . . . . . 4747 1 10 . 1 1 7 7 NH2 HN1 H 1 7.51 . . 1 . . . . . . . . 4747 1 11 . 1 1 7 7 NH2 HN2 H 1 7.16 . . 1 . . . . . . . . 4747 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_Ac-GGC-CGG-NH2_monomer _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGC-CGG-NH2_monomer _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 4 4 CYS H H 1 8.54 . . 1 . . . . . . . . 4747 2 2 . 2 2 4 4 CYS HA H 1 4.76 . . 1 . . . . . . . . 4747 2 3 . 2 2 4 4 CYS HB2 H 1 3.29 . . 1 . . . . . . . . 4747 2 4 . 2 2 4 4 CYS HB3 H 1 3.02 . . 1 . . . . . . . . 4747 2 5 . 2 2 4 4 CYS C C 13 175.5 . . 1 . . . . . . . . 4747 2 6 . 2 2 4 4 CYS CA C 13 55.63 . . 1 . . . . . . . . 4747 2 7 . 2 2 4 4 CYS CB C 13 41.22 . . 1 . . . . . . . . 4747 2 8 . 2 2 4 4 CYS N N 15 118.7 . . 1 . . . . . . . . 4747 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_Ac-GGCGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGCGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 4 3 4 4 CYS H H 1 8.44 . . 1 . . . . . . . . 4747 3 2 . 4 3 4 4 CYS HA H 1 4.59 . . 1 . . . . . . . . 4747 3 3 . 4 3 4 4 CYS HB2 H 1 2.98 . . 1 . . . . . . . . 4747 3 4 . 4 3 4 4 CYS HB3 H 1 2.98 . . 1 . . . . . . . . 4747 3 5 . 4 3 4 4 CYS C C 13 175.3 . . 1 . . . . . . . . 4747 3 6 . 4 3 4 4 CYS CA C 13 58.63 . . 1 . . . . . . . . 4747 3 7 . 4 3 4 4 CYS CB C 13 28.34 . . 1 . . . . . . . . 4747 3 8 . 4 3 4 4 CYS N N 15 118.8 . . 1 . . . . . . . . 4747 3 9 . 4 3 7 7 NH2 HN1 H 1 7.53 . . 1 . . . . . . . . 4747 3 10 . 4 3 7 7 NH2 HN2 H 1 7.16 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGDGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGDGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 5 4 4 4 ASP H H 1 8.56 . . 1 . . . . . . . . 4747 4 2 . 5 4 4 4 ASP HA H 1 4.82 . . 1 . . . . . . . . 4747 4 3 . 5 4 4 4 ASP HB2 H 1 2.98 . . 1 . . . . . . . . 4747 4 4 . 5 4 4 4 ASP HB3 H 1 2.91 . . 1 . . . . . . . . 4747 4 5 . 5 4 4 4 ASP C C 13 175.9 . . 1 . . . . . . . . 4747 4 6 . 5 4 4 4 ASP CA C 13 52.99 . . 1 . . . . . . . . 4747 4 7 . 5 4 4 4 ASP CB C 13 38.33 . . 1 . . . . . . . . 4747 4 8 . 5 4 4 4 ASP CG C 13 177.4 . . 1 . . . . . . . . 4747 4 9 . 5 4 4 4 ASP N N 15 119.1 . . 1 . . . . . . . . 4747 4 10 . 5 4 7 7 NH2 HN1 H 1 7.51 . . 1 . . . . . . . . 4747 4 11 . 5 4 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGEGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGEGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 5 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 6 5 4 4 GLU H H 1 8.4 . . 1 . . . . . . . . 4747 5 2 . 6 5 4 4 GLU HA H 1 4.42 . . 1 . . . . . . . . 4747 5 3 . 6 5 4 4 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 4747 5 4 . 6 5 4 4 GLU HB3 H 1 2.01 . . 1 . . . . . . . . 4747 5 5 . 6 5 4 4 GLU HG2 H 1 2.5 . . 1 . . . . . . . . 4747 5 6 . 6 5 4 4 GLU HG3 H 1 2.5 . . 1 . . . . . . . . 4747 5 7 . 6 5 4 4 GLU C C 13 176.8 . . 1 . . . . . . . . 4747 5 8 . 6 5 4 4 GLU CA C 13 56.09 . . 1 . . . . . . . . 4747 5 9 . 6 5 4 4 GLU CB C 13 28.88 . . 1 . . . . . . . . 4747 5 10 . 6 5 4 4 GLU CG C 13 32.88 . . 1 . . . . . . . . 4747 5 11 . 6 5 4 4 GLU CD C 13 180 . . 1 . . . . . . . . 4747 5 12 . 6 5 4 4 GLU N N 15 120.2 . . 1 . . . . . . . . 4747 5 13 . 6 5 7 7 NH2 HN1 H 1 7.52 . . 1 . . . . . . . . 4747 5 14 . 6 5 7 7 NH2 HN2 H 1 7.16 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGFGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGFGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 6 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 7 6 4 4 PHE H H 1 8.31 . . 1 . . . . . . . . 4747 6 2 . 7 6 4 4 PHE HA H 1 4.65 . . 1 . . . . . . . . 4747 6 3 . 7 6 4 4 PHE HB2 H 1 3.19 . . 1 . . . . . . . . 4747 6 4 . 7 6 4 4 PHE HB3 H 1 3.04 . . 1 . . . . . . . . 4747 6 5 . 7 6 4 4 PHE HD1 H 1 7.28 . . 1 . . . . . . . . 4747 6 6 . 7 6 4 4 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 4747 6 7 . 7 6 4 4 PHE HZ H 1 7.33 . . 1 . . . . . . . . 4747 6 8 . 7 6 4 4 PHE HE2 H 1 7.38 . . 1 . . . . . . . . 4747 6 9 . 7 6 4 4 PHE HD2 H 1 7.28 . . 1 . . . . . . . . 4747 6 10 . 7 6 4 4 PHE C C 13 176.6 . . 1 . . . . . . . . 4747 6 11 . 7 6 4 4 PHE CA C 13 58.09 . . 1 . . . . . . . . 4747 6 12 . 7 6 4 4 PHE CB C 13 39.75 . . 1 . . . . . . . . 4747 6 13 . 7 6 4 4 PHE CG C 13 139.2 . . 1 . . . . . . . . 4747 6 14 . 7 6 4 4 PHE CD1 C 13 132 . . 1 . . . . . . . . 4747 6 15 . 7 6 4 4 PHE CE1 C 13 131.5 . . 1 . . . . . . . . 4747 6 16 . 7 6 4 4 PHE CZ C 13 130 . . 1 . . . . . . . . 4747 6 17 . 7 6 4 4 PHE CE2 C 13 131.5 . . 1 . . . . . . . . 4747 6 18 . 7 6 4 4 PHE CD2 C 13 132 . . 1 . . . . . . . . 4747 6 19 . 7 6 4 4 PHE N N 15 120.7 . . 1 . . . . . . . . 4747 6 20 . 7 6 7 7 NH2 HN1 H 1 7.51 . . 1 . . . . . . . . 4747 6 21 . 7 6 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGGGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGGGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 7 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 8 7 4 4 GLY H H 1 8.41 . . 1 . . . . . . . . 4747 7 2 . 8 7 4 4 GLY HA2 H 1 4.02 . . 2 . . . . . . . . 4747 7 3 . 8 7 4 4 GLY C C 13 174.9 . . 1 . . . . . . . . 4747 7 4 . 8 7 4 4 GLY CA C 13 45.39 . . 1 . . . . . . . . 4747 7 5 . 8 7 4 4 GLY N N 15 107.5 . . 1 . . . . . . . . 4747 7 6 . 8 7 7 7 NH2 HN1 H 1 7.53 . . 1 . . . . . . . . 4747 7 7 . 8 7 7 7 NH2 HN2 H 1 7.15 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGHGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGHGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 8 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 9 8 4 4 HIS H H 1 8.56 . . 1 . . . . . . . . 4747 8 2 . 9 8 4 4 HIS HA H 1 4.79 . . 1 . . . . . . . . 4747 8 3 . 9 8 4 4 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4747 8 4 . 9 8 4 4 HIS HB3 H 1 3.19 . . 1 . . . . . . . . 4747 8 5 . 9 8 4 4 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 4747 8 6 . 9 8 4 4 HIS HD2 H 1 7.31 . . 1 . . . . . . . . 4747 8 7 . 9 8 4 4 HIS C C 13 175.1 . . 1 . . . . . . . . 4747 8 8 . 9 8 4 4 HIS CA C 13 55.39 . . 1 . . . . . . . . 4747 8 9 . 9 8 4 4 HIS CB C 13 29.12 . . 1 . . . . . . . . 4747 8 10 . 9 8 4 4 HIS CE1 C 13 136.4 . . 1 . . . . . . . . 4747 8 11 . 9 8 4 4 HIS CD2 C 13 120.2 . . 1 . . . . . . . . 4747 8 12 . 9 8 4 4 HIS CG C 13 131.4 . . 1 . . . . . . . . 4747 8 13 . 9 8 4 4 HIS N N 15 118.1 . . 1 . . . . . . . . 4747 8 14 . 9 8 7 7 NH2 HN1 H 1 7.55 . . 1 . . . . . . . . 4747 8 15 . 9 8 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGIGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGIGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 9 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 10 9 4 4 ILE H H 1 8.17 . . 1 . . . . . . . . 4747 9 2 . 10 9 4 4 ILE HA H 1 4.21 . . 1 . . . . . . . . 4747 9 3 . 10 9 4 4 ILE HB H 1 1.89 . . 1 . . . . . . . . 4747 9 4 . 10 9 4 4 ILE HG12 H 1 1.48 . . 1 . . . . . . . . 4747 9 5 . 10 9 4 4 ILE HG13 H 1 1.19 . . 1 . . . . . . . . 4747 9 6 . 10 9 4 4 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 4747 9 7 . 10 9 4 4 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 4747 9 8 . 10 9 4 4 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 4747 9 9 . 10 9 4 4 ILE HD11 H 1 0.88 . . 1 . . . . . . . . 4747 9 10 . 10 9 4 4 ILE HD12 H 1 0.88 . . 1 . . . . . . . . 4747 9 11 . 10 9 4 4 ILE HD13 H 1 0.88 . . 1 . . . . . . . . 4747 9 12 . 10 9 4 4 ILE C C 13 177.1 . . 1 . . . . . . . . 4747 9 13 . 10 9 4 4 ILE CA C 13 61.62 . . 1 . . . . . . . . 4747 9 14 . 10 9 4 4 ILE CB C 13 38.91 . . 1 . . . . . . . . 4747 9 15 . 10 9 4 4 ILE CG1 C 13 27.46 . . 1 . . . . . . . . 4747 9 16 . 10 9 4 4 ILE CG2 C 13 17.47 . . 1 . . . . . . . . 4747 9 17 . 10 9 4 4 ILE CD1 C 13 13.16 . . 1 . . . . . . . . 4747 9 18 . 10 9 4 4 ILE N N 15 120.4 . . 1 . . . . . . . . 4747 9 19 . 10 9 7 7 NH2 HN1 H 1 7.52 . . 1 . . . . . . . . 4747 9 20 . 10 9 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGKGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGKGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 10 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 10 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 11 10 4 4 LYS H H 1 8.36 . . 1 . . . . . . . . 4747 10 2 . 11 10 4 4 LYS HA H 1 4.36 . . 1 . . . . . . . . 4747 10 3 . 11 10 4 4 LYS HB2 H 1 1.89 . . 1 . . . . . . . . 4747 10 4 . 11 10 4 4 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 4747 10 5 . 11 10 4 4 LYS HG2 H 1 1.47 . . 1 . . . . . . . . 4747 10 6 . 11 10 4 4 LYS HG3 H 1 1.42 . . 1 . . . . . . . . 4747 10 7 . 11 10 4 4 LYS HD2 H 1 1.68 . . 1 . . . . . . . . 4747 10 8 . 11 10 4 4 LYS HD3 H 1 1.68 . . 1 . . . . . . . . 4747 10 9 . 11 10 4 4 LYS C C 13 177.4 . . 1 . . . . . . . . 4747 10 10 . 11 10 4 4 LYS CA C 13 56.71 . . 1 . . . . . . . . 4747 10 11 . 11 10 4 4 LYS CB C 13 33.21 . . 1 . . . . . . . . 4747 10 12 . 11 10 4 4 LYS CG C 13 25.01 . . 1 . . . . . . . . 4747 10 13 . 11 10 4 4 LYS CD C 13 29.33 . . 1 . . . . . . . . 4747 10 14 . 11 10 4 4 LYS CE C 13 42.35 . . 1 . . . . . . . . 4747 10 15 . 11 10 4 4 LYS N N 15 121.6 . . 1 . . . . . . . . 4747 10 16 . 11 10 7 7 NH2 HN1 H 1 7.53 . . 1 . . . . . . . . 4747 10 17 . 11 10 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGLGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGLGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 11 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 11 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 12 11 4 4 LEU H H 1 8.28 . . 1 . . . . . . . . 4747 11 2 . 12 11 4 4 LEU HA H 1 4.38 . . 1 . . . . . . . . 4747 11 3 . 12 11 4 4 LEU HB2 H 1 1.67 . . 1 . . . . . . . . 4747 11 4 . 12 11 4 4 LEU HB3 H 1 1.62 . . 1 . . . . . . . . 4747 11 5 . 12 11 4 4 LEU HG H 1 1.62 . . 1 . . . . . . . . 4747 11 6 . 12 11 4 4 LEU HD11 H 1 0.93 . . 1 . . . . . . . . 4747 11 7 . 12 11 4 4 LEU HD12 H 1 0.93 . . 1 . . . . . . . . 4747 11 8 . 12 11 4 4 LEU HD13 H 1 0.93 . . 1 . . . . . . . . 4747 11 9 . 12 11 4 4 LEU HD21 H 1 0.88 . . 1 . . . . . . . . 4747 11 10 . 12 11 4 4 LEU HD22 H 1 0.88 . . 1 . . . . . . . . 4747 11 11 . 12 11 4 4 LEU HD23 H 1 0.88 . . 1 . . . . . . . . 4747 11 12 . 12 11 4 4 LEU C C 13 178.2 . . 1 . . . . . . . . 4747 11 13 . 12 11 4 4 LEU CA C 13 55.47 . . 1 . . . . . . . . 4747 11 14 . 12 11 4 4 LEU CB C 13 42.46 . . 1 . . . . . . . . 4747 11 15 . 12 11 4 4 LEU CG C 13 27.11 . . 1 . . . . . . . . 4747 11 16 . 12 11 4 4 LEU CD1 C 13 24.99 . . 1 . . . . . . . . 4747 11 17 . 12 11 4 4 LEU CD2 C 13 23.32 . . 1 . . . . . . . . 4747 11 18 . 12 11 4 4 LEU N N 15 122.4 . . 1 . . . . . . . . 4747 11 19 . 12 11 7 7 NH2 HN1 H 1 7.52 . . 1 . . . . . . . . 4747 11 20 . 12 11 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGMGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGMGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 12 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 12 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 13 12 4 4 MET H H 1 8.42 . . 1 . . . . . . . . 4747 12 2 . 13 12 4 4 MET HA H 1 4.52 . . 1 . . . . . . . . 4747 12 3 . 13 12 4 4 MET HB2 H 1 2.15 . . 1 . . . . . . . . 4747 12 4 . 13 12 4 4 MET HB3 H 1 2.03 . . 1 . . . . . . . . 4747 12 5 . 13 12 4 4 MET HG2 H 1 2.63 . . 1 . . . . . . . . 4747 12 6 . 13 12 4 4 MET HG3 H 1 2.64 . . 1 . . . . . . . . 4747 12 7 . 13 12 4 4 MET HE1 H 1 2.11 . . 1 . . . . . . . . 4747 12 8 . 13 12 4 4 MET HE2 H 1 2.11 . . 1 . . . . . . . . 4747 12 9 . 13 12 4 4 MET HE3 H 1 2.11 . . 1 . . . . . . . . 4747 12 10 . 13 12 4 4 MET C C 13 177.1 . . 1 . . . . . . . . 4747 12 11 . 13 12 4 4 MET CA C 13 55.77 . . 1 . . . . . . . . 4747 12 12 . 13 12 4 4 MET CB C 13 32.94 . . 1 . . . . . . . . 4747 12 13 . 13 12 4 4 MET CG C 13 32.25 . . 1 . . . . . . . . 4747 12 14 . 13 12 4 4 MET CE C 13 16.96 . . 1 . . . . . . . . 4747 12 15 . 13 12 4 4 MET N N 15 120.3 . . 1 . . . . . . . . 4747 12 16 . 13 12 7 7 NH2 HN1 H 1 7.53 . . 1 . . . . . . . . 4747 12 17 . 13 12 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGNGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGNGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 13 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 13 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 14 13 4 4 ASN H H 1 8.51 . . 1 . . . . . . . . 4747 13 2 . 14 13 4 4 ASN HA H 1 4.79 . . 1 . . . . . . . . 4747 13 3 . 14 13 4 4 ASN HB2 H 1 2.88 . . 1 . . . . . . . . 4747 13 4 . 14 13 4 4 ASN HB3 H 1 2.81 . . 1 . . . . . . . . 4747 13 5 . 14 13 4 4 ASN HD21 H 1 7.59 . . 1 . . . . . . . . 4747 13 6 . 14 13 4 4 ASN HD22 H 1 7.01 . . 1 . . . . . . . . 4747 13 7 . 14 13 4 4 ASN C C 13 176.1 . . 1 . . . . . . . . 4747 13 8 . 14 13 4 4 ASN CA C 13 53.33 . . 1 . . . . . . . . 4747 13 9 . 14 13 4 4 ASN CB C 13 39.09 . . 1 . . . . . . . . 4747 13 10 . 14 13 4 4 ASN CG C 13 177.3 . . 1 . . . . . . . . 4747 13 11 . 14 13 4 4 ASN N N 15 119 . . 1 . . . . . . . . 4747 13 12 . 14 13 7 7 NH2 HN1 H 1 7.51 . . 1 . . . . . . . . 4747 13 13 . 14 13 7 7 NH2 HN2 H 1 7.18 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGPtGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGPtGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 14 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 14 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 15 14 4 4 PRO HA H 1 4.45 . . 1 . . . . . . . . 4747 14 2 . 15 14 4 4 PRO HB2 H 1 2.29 . . 1 . . . . . . . . 4747 14 3 . 15 14 4 4 PRO HB3 H 1 1.99 . . 1 . . . . . . . . 4747 14 4 . 15 14 4 4 PRO HG2 H 1 2.04 . . 1 . . . . . . . . 4747 14 5 . 15 14 4 4 PRO HG3 H 1 2.04 . . 1 . . . . . . . . 4747 14 6 . 15 14 4 4 PRO HD2 H 1 3.67 . . 1 . . . . . . . . 4747 14 7 . 15 14 4 4 PRO HD3 H 1 3.61 . . 1 . . . . . . . . 4747 14 8 . 15 14 4 4 PRO C C 13 177.8 . . 1 . . . . . . . . 4747 14 9 . 15 14 4 4 PRO CA C 13 63.7 . . 1 . . . . . . . . 4747 14 10 . 15 14 4 4 PRO CB C 13 32.22 . . 1 . . . . . . . . 4747 14 11 . 15 14 4 4 PRO CG C 13 27.32 . . 1 . . . . . . . . 4747 14 12 . 15 14 4 4 PRO CD C 13 49.81 . . 1 . . . . . . . . 4747 14 13 . 15 14 7 7 NH2 HN1 H 1 7.5 . . 1 . . . . . . . . 4747 14 14 . 15 14 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGPcGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGPcGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 15 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 15 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 16 15 4 4 PRO HA H 1 4.6 . . 1 . . . . . . . . 4747 15 2 . 16 15 4 4 PRO HB2 H 1 2.39 . . 1 . . . . . . . . 4747 15 3 . 16 15 4 4 PRO HB3 H 1 2.18 . . 1 . . . . . . . . 4747 15 4 . 16 15 4 4 PRO HG2 H 1 1.95 . . 1 . . . . . . . . 4747 15 5 . 16 15 4 4 PRO HG3 H 1 1.88 . . 1 . . . . . . . . 4747 15 6 . 16 15 4 4 PRO HD2 H 1 3.6 . . 1 . . . . . . . . 4747 15 7 . 16 15 4 4 PRO HD3 H 1 3.54 . . 1 . . . . . . . . 4747 15 8 . 16 15 4 4 PRO CA C 13 63 . . 1 . . . . . . . . 4747 15 9 . 16 15 4 4 PRO CB C 13 34.8 . . 1 . . . . . . . . 4747 15 10 . 16 15 4 4 PRO CG C 13 24.9 . . 1 . . . . . . . . 4747 15 11 . 16 15 4 4 PRO CD C 13 50.4 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGQGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGQGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 16 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 16 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 17 16 4 4 GLN H H 1 8.44 . . 1 . . . . . . . . 4747 16 2 . 17 16 4 4 GLN HA H 1 4.38 . . 1 . . . . . . . . 4747 16 3 . 17 16 4 4 GLN HB2 H 1 2.17 . . 1 . . . . . . . . 4747 16 4 . 17 16 4 4 GLN HB3 H 1 2.01 . . 1 . . . . . . . . 4747 16 5 . 17 16 4 4 GLN HG2 H 1 2.39 . . 1 . . . . . . . . 4747 16 6 . 17 16 4 4 GLN HG3 H 1 2.39 . . 1 . . . . . . . . 4747 16 7 . 17 16 4 4 GLN HE21 H 1 7.5 . . 1 . . . . . . . . 4747 16 8 . 17 16 4 4 GLN HE22 H 1 6.91 . . 1 . . . . . . . . 4747 16 9 . 17 16 4 4 GLN C C 13 176.8 . . 1 . . . . . . . . 4747 16 10 . 17 16 4 4 GLN CA C 13 56.22 . . 1 . . . . . . . . 4747 16 11 . 17 16 4 4 GLN CB C 13 29.53 . . 1 . . . . . . . . 4747 16 12 . 17 16 4 4 GLN CG C 13 33.96 . . 1 . . . . . . . . 4747 16 13 . 17 16 4 4 GLN CD C 13 180.5 . . 1 . . . . . . . . 4747 16 14 . 17 16 4 4 GLN N N 15 120.5 . . 1 . . . . . . . . 4747 16 15 . 17 16 7 7 NH2 HN1 H 1 7.53 . . 1 . . . . . . . . 4747 16 16 . 17 16 7 7 NH2 HN2 H 1 7.16 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGRGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGRGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 17 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 17 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 18 17 4 4 ARG H H 1 8.39 . . 1 . . . . . . . . 4747 17 2 . 18 17 4 4 ARG HA H 1 4.38 . . 1 . . . . . . . . 4747 17 3 . 18 17 4 4 ARG HB2 H 1 1.91 . . 1 . . . . . . . . 4747 17 4 . 18 17 4 4 ARG HB3 H 1 1.79 . . 1 . . . . . . . . 4747 17 5 . 18 17 4 4 ARG HG2 H 1 1.68 . . 1 . . . . . . . . 4747 17 6 . 18 17 4 4 ARG HG3 H 1 1.64 . . 1 . . . . . . . . 4747 17 7 . 18 17 4 4 ARG HD2 H 1 3.2 . . 1 . . . . . . . . 4747 17 8 . 18 17 4 4 ARG HD3 H 1 3.2 . . 1 . . . . . . . . 4747 17 9 . 18 17 4 4 ARG HE H 1 7.2 . . 1 . . . . . . . . 4747 17 10 . 18 17 4 4 ARG C C 13 177.1 . . 1 . . . . . . . . 4747 17 11 . 18 17 4 4 ARG CA C 13 56.48 . . 1 . . . . . . . . 4747 17 12 . 18 17 4 4 ARG CB C 13 30.93 . . 1 . . . . . . . . 4747 17 13 . 18 17 4 4 ARG CG C 13 27.33 . . 1 . . . . . . . . 4747 17 14 . 18 17 4 4 ARG CD C 13 43.55 . . 1 . . . . . . . . 4747 17 15 . 18 17 4 4 ARG CZ C 13 159.7 . . 1 . . . . . . . . 4747 17 16 . 18 17 4 4 ARG N N 15 121.2 . . 1 . . . . . . . . 4747 17 17 . 18 17 7 7 NH2 HN1 H 1 7.53 . . 1 . . . . . . . . 4747 17 18 . 18 17 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGSGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGSGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 18 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 18 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 19 18 4 4 SER H H 1 8.43 . . 1 . . . . . . . . 4747 18 2 . 19 18 4 4 SER HA H 1 4.51 . . 1 . . . . . . . . 4747 18 3 . 19 18 4 4 SER HB2 H 1 3.95 . . 1 . . . . . . . . 4747 18 4 . 19 18 4 4 SER HB3 H 1 3.9 . . 1 . . . . . . . . 4747 18 5 . 19 18 4 4 SER C C 13 175.4 . . 1 . . . . . . . . 4747 18 6 . 19 18 4 4 SER CA C 13 58.67 . . 1 . . . . . . . . 4747 18 7 . 19 18 4 4 SER CB C 13 64.06 . . 1 . . . . . . . . 4747 18 8 . 19 18 4 4 SER N N 15 115.5 . . 1 . . . . . . . . 4747 18 9 . 19 18 7 7 NH2 HN1 H 1 7.52 . . 1 . . . . . . . . 4747 18 10 . 19 18 7 7 NH2 HN2 H 1 7.16 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGTGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGTGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 19 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 19 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 20 19 4 4 THR H H 1 8.25 . . 1 . . . . . . . . 4747 19 2 . 20 19 4 4 THR HA H 1 4.43 . . 1 . . . . . . . . 4747 19 3 . 20 19 4 4 THR HB H 1 4.33 . . 1 . . . . . . . . 4747 19 4 . 20 19 4 4 THR HG21 H 1 1.22 . . 1 . . . . . . . . 4747 19 5 . 20 19 4 4 THR HG22 H 1 1.22 . . 1 . . . . . . . . 4747 19 6 . 20 19 4 4 THR HG23 H 1 1.22 . . 1 . . . . . . . . 4747 19 7 . 20 19 4 4 THR C C 13 175.6 . . 1 . . . . . . . . 4747 19 8 . 20 19 4 4 THR CA C 13 62.01 . . 1 . . . . . . . . 4747 19 9 . 20 19 4 4 THR CB C 13 70.01 . . 1 . . . . . . . . 4747 19 10 . 20 19 4 4 THR CG2 C 13 21.6 . . 1 . . . . . . . . 4747 19 11 . 20 19 4 4 THR N N 15 112 . . 1 . . . . . . . . 4747 19 12 . 20 19 7 7 NH2 HN1 H 1 7.53 . . 1 . . . . . . . . 4747 19 13 . 20 19 7 7 NH2 HN2 H 1 7.16 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGVGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGVGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 20 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 20 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 21 20 4 4 VAL H H 1 8.16 . . 1 . . . . . . . . 4747 20 2 . 21 20 4 4 VAL HA H 1 4.16 . . 1 . . . . . . . . 4747 20 3 . 21 20 4 4 VAL HB H 1 2.11 . . 1 . . . . . . . . 4747 20 4 . 21 20 4 4 VAL HG11 H 1 0.96 . . 1 . . . . . . . . 4747 20 5 . 21 20 4 4 VAL HG12 H 1 0.96 . . 1 . . . . . . . . 4747 20 6 . 21 20 4 4 VAL HG13 H 1 0.96 . . 1 . . . . . . . . 4747 20 7 . 21 20 4 4 VAL HG21 H 1 0.96 . . 1 . . . . . . . . 4747 20 8 . 21 20 4 4 VAL HG22 H 1 0.96 . . 1 . . . . . . . . 4747 20 9 . 21 20 4 4 VAL HG23 H 1 0.96 . . 1 . . . . . . . . 4747 20 10 . 21 20 4 4 VAL C C 13 177 . . 1 . . . . . . . . 4747 20 11 . 21 20 4 4 VAL CA C 13 62.61 . . 1 . . . . . . . . 4747 20 12 . 21 20 4 4 VAL CB C 13 32.82 . . 1 . . . . . . . . 4747 20 13 . 21 20 4 4 VAL CG1 C 13 21.11 . . 1 . . . . . . . . 4747 20 14 . 21 20 4 4 VAL CG2 C 13 20.34 . . 1 . . . . . . . . 4747 20 15 . 21 20 4 4 VAL N N 15 119.3 . . 1 . . . . . . . . 4747 20 16 . 21 20 7 7 NH2 HN1 H 1 7.52 . . 1 . . . . . . . . 4747 20 17 . 21 20 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGWGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGWGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 21 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 21 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 22 21 4 4 TRP H H 1 8.22 . . 1 . . . . . . . . 4747 21 2 . 22 21 4 4 TRP HA H 1 4.7 . . 1 . . . . . . . . 4747 21 3 . 22 21 4 4 TRP HB2 H 1 3.34 . . 1 . . . . . . . . 4747 21 4 . 22 21 4 4 TRP HB3 H 1 3.25 . . 1 . . . . . . . . 4747 21 5 . 22 21 4 4 TRP HE1 H 1 10.63 . . 1 . . . . . . . . 4747 21 6 . 22 21 4 4 TRP HD1 H 1 7.28 . . 1 . . . . . . . . 4747 21 7 . 22 21 4 4 TRP HE3 H 1 7.65 . . 1 . . . . . . . . 4747 21 8 . 22 21 4 4 TRP HZ3 H 1 7.18 . . 1 . . . . . . . . 4747 21 9 . 22 21 4 4 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 4747 21 10 . 22 21 4 4 TRP HZ2 H 1 7.51 . . 1 . . . . . . . . 4747 21 11 . 22 21 4 4 TRP C C 13 177.1 . . 1 . . . . . . . . 4747 21 12 . 22 21 4 4 TRP CA C 13 57.6 . . 1 . . . . . . . . 4747 21 13 . 22 21 4 4 TRP CB C 13 29.75 . . 1 . . . . . . . . 4747 21 14 . 22 21 4 4 TRP CD1 C 13 127.4 . . 1 . . . . . . . . 4747 21 15 . 22 21 4 4 TRP CG C 13 111.7 . . 1 . . . . . . . . 4747 21 16 . 22 21 4 4 TRP CE3 C 13 122.2 . . 1 . . . . . . . . 4747 21 17 . 22 21 4 4 TRP CZ3 C 13 124.8 . . 1 . . . . . . . . 4747 21 18 . 22 21 4 4 TRP CH2 C 13 121.1 . . 1 . . . . . . . . 4747 21 19 . 22 21 4 4 TRP CZ2 C 13 114.8 . . 1 . . . . . . . . 4747 21 20 . 22 21 4 4 TRP CE2 C 13 139 . . 1 . . . . . . . . 4747 21 21 . 22 21 4 4 TRP CD2 C 13 129.6 . . 1 . . . . . . . . 4747 21 22 . 22 21 4 4 TRP N N 15 122.1 . . 1 . . . . . . . . 4747 21 23 . 22 21 7 7 NH2 HN1 H 1 7.44 . . 1 . . . . . . . . 4747 21 24 . 22 21 7 7 NH2 HN2 H 1 7.14 . . 1 . . . . . . . . 4747 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_chemical_shift_Ac-GGYGG-NH2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Ac-GGYGG-NH2 _Assigned_chem_shift_list.Entry_ID 4747 _Assigned_chem_shift_list.ID 22 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_GGXGG _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_GGXGG _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 6 '13C-HSQC (natural abundance)' 1 $sample_GGXGG . 4747 22 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 23 22 4 4 TYR H H 1 8.26 . . 1 . . . . . . . . 4747 22 2 . 23 22 4 4 TYR HA H 1 4.58 . . 1 . . . . . . . . 4747 22 3 . 23 22 4 4 TYR HB2 H 1 3.09 . . 1 . . . . . . . . 4747 22 4 . 23 22 4 4 TYR HB3 H 1 2.97 . . 1 . . . . . . . . 4747 22 5 . 23 22 4 4 TYR HD1 H 1 7.15 . . 1 . . . . . . . . 4747 22 6 . 23 22 4 4 TYR HE1 H 1 6.86 . . 1 . . . . . . . . 4747 22 7 . 23 22 4 4 TYR HE2 H 1 6.86 . . 1 . . . . . . . . 4747 22 8 . 23 22 4 4 TYR HD2 H 1 7.15 . . 1 . . . . . . . . 4747 22 9 . 23 22 4 4 TYR C C 13 176.7 . . 1 . . . . . . . . 4747 22 10 . 23 22 4 4 TYR CA C 13 58.28 . . 1 . . . . . . . . 4747 22 11 . 23 22 4 4 TYR CB C 13 38.94 . . 1 . . . . . . . . 4747 22 12 . 23 22 4 4 TYR CG C 13 130.8 . . 1 . . . . . . . . 4747 22 13 . 23 22 4 4 TYR CD1 C 13 133.3 . . 1 . . . . . . . . 4747 22 14 . 23 22 4 4 TYR CE1 C 13 118.3 . . 1 . . . . . . . . 4747 22 15 . 23 22 4 4 TYR CZ C 13 157.5 . . 1 . . . . . . . . 4747 22 16 . 23 22 4 4 TYR CE2 C 13 118.3 . . 1 . . . . . . . . 4747 22 17 . 23 22 4 4 TYR CD2 C 13 133.3 . . 1 . . . . . . . . 4747 22 18 . 23 22 4 4 TYR N N 15 120.9 . . 1 . . . . . . . . 4747 22 19 . 23 22 7 7 NH2 HN1 H 1 7.5 . . 1 . . . . . . . . 4747 22 20 . 23 22 7 7 NH2 HN2 H 1 7.17 . . 1 . . . . . . . . 4747 22 stop_ save_