################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_cis_pH2_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_cis_pH2_3 _Assigned_chem_shift_list.Entry_ID 28129 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'cis NFK shifts' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 28129 1 7 '2D 1H-13C HMBC' . . . 28129 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY HA2 H 1 3.892 0.005 . 5 . . . . . 2 GLY HA . 28129 1 2 . 1 . 1 2 2 GLY HA3 H 1 3.892 0.005 . 5 . . . . . 2 GLY HA . 28129 1 3 . 1 . 1 2 2 GLY CA C 13 45.270 0.100 . 5 . . . . . 2 GLY CA . 28129 1 4 . 1 . 1 3 3 GLY HA2 H 1 4.000 0.005 . 5 . . . . . 3 GLY HA . 28129 1 5 . 1 . 1 3 3 GLY HA3 H 1 4.000 0.005 . 5 . . . . . 3 GLY HA . 28129 1 6 . 1 . 1 3 3 GLY CA C 13 45.263 0.100 . 5 . . . . . 3 GLY CA . 28129 1 7 . 1 . 1 4 4 NFK H2 H 1 5.002 0.005 . 1 . . . . . 4 NFK H2 . 28129 1 8 . 1 . 1 4 4 NFK H6 H 1 3.706 0.005 . 1 . . . . . 4 NFK H6 . 28129 1 9 . 1 . 1 4 4 NFK H7 H 1 3.706 0.005 . 1 . . . . . 4 NFK H7 . 28129 1 10 . 1 . 1 4 4 NFK H8 H 1 8.051 0.005 . 1 . . . . . 4 NFK H8 . 28129 1 11 . 1 . 1 4 4 NFK H9 H 1 7.371 0.005 . 1 . . . . . 4 NFK H9 . 28129 1 12 . 1 . 1 4 4 NFK H10 H 1 7.683 0.005 . 1 . . . . . 4 NFK H10 . 28129 1 13 . 1 . 1 4 4 NFK H11 H 1 7.551 0.005 . 1 . . . . . 4 NFK H11 . 28129 1 14 . 1 . 1 4 4 NFK H13 H 1 8.888 0.005 . 1 . . . . . 4 NFK H13 . 28129 1 15 . 1 . 1 4 4 NFK CA C 13 52.500 0.100 . 1 . . . . . 4 NFK CA . 28129 1 16 . 1 . 1 4 4 NFK CB C 13 43.774 0.100 . 1 . . . . . 4 NFK CB . 28129 1 17 . 1 . 1 4 4 NFK CG C 13 204.475 0.100 . 1 . . . . . 4 NFK CG . 28129 1 18 . 1 . 1 4 4 NFK CAF C 13 167.816 0.100 . 1 . . . . . 4 NFK CAF . 28129 1 19 . 1 . 1 4 4 NFK CAG C 13 138.280 0.100 . 1 . . . . . 4 NFK CAG . 28129 1 20 . 1 . 1 4 4 NFK CAH C 13 127.665 0.100 . 1 . . . . . 4 NFK CAH . 28129 1 21 . 1 . 1 4 4 NFK CAI C 13 120.556 0.100 . 1 . . . . . 4 NFK CAI . 28129 1 22 . 1 . 1 4 4 NFK CAJ C 13 134.505 0.100 . 1 . . . . . 4 NFK CAJ . 28129 1 23 . 1 . 1 5 5 GLY HA2 H 1 3.784 0.005 . 5 . . . . . 5 GLY HA . 28129 1 24 . 1 . 1 5 5 GLY HA3 H 1 3.784 0.005 . 5 . . . . . 5 GLY HA . 28129 1 25 . 1 . 1 5 5 GLY CA C 13 44.705 0.100 . 5 . . . . . 5 GLY CA . 28129 1 26 . 1 . 1 6 6 GLY HA2 H 1 3.942 0.005 . 5 . . . . . 6 GLY HA . 28129 1 27 . 1 . 1 6 6 GLY HA3 H 1 3.942 0.005 . 5 . . . . . 6 GLY HA . 28129 1 28 . 1 . 1 6 6 GLY CA C 13 44.832 0.100 . 5 . . . . . 6 GLY CA . 28129 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_trans_pH2_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_trans_pH2_3 _Assigned_chem_shift_list.Entry_ID 28129 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'trans NFK' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 28129 2 7 '2D 1H-13C HMBC' . . . 28129 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY HA2 H 1 3.892 0.005 . 5 . . . . . 2 GLY HA . 28129 2 2 . 1 . 1 2 2 GLY HA3 H 1 3.892 0.005 . 5 . . . . . 2 GLY HA . 28129 2 3 . 1 . 1 2 2 GLY CA C 13 45.270 0.100 . 5 . . . . . 2 GLY CA . 28129 2 4 . 1 . 1 3 3 GLY HA2 H 1 4.000 0.005 . 5 . . . . . 3 GLY HA . 28129 2 5 . 1 . 1 3 3 GLY HA3 H 1 4.000 0.005 . 5 . . . . . 3 GLY HA . 28129 2 6 . 1 . 1 3 3 GLY CA C 13 45.263 0.100 . 5 . . . . . 3 GLY CA . 28129 2 7 . 1 . 1 4 4 NFK H2 H 1 5.002 0.005 . 1 . . . . . 4 NFK H2 . 28129 2 8 . 1 . 1 4 4 NFK H6 H 1 3.706 0.005 . 1 . . . . . 4 NFK H6 . 28129 2 9 . 1 . 1 4 4 NFK H7 H 1 3.706 0.005 . 1 . . . . . 4 NFK H7 . 28129 2 10 . 1 . 1 4 4 NFK H8 H 1 8.010 0.005 . 1 . . . . . 4 NFK H8 . 28129 2 11 . 1 . 1 4 4 NFK H9 H 1 7.364 0.005 . 1 . . . . . 4 NFK H9 . 28129 2 12 . 1 . 1 4 4 NFK H10 H 1 7.679 0.005 . 1 . . . . . 4 NFK H10 . 28129 2 13 . 1 . 1 4 4 NFK H11 H 1 8.246 0.005 . 1 . . . . . 4 NFK H11 . 28129 2 14 . 1 . 1 4 4 NFK H13 H 1 8.387 0.005 . 1 . . . . . 4 NFK H13 . 28129 2 15 . 1 . 1 4 4 NFK CA C 13 52.500 0.100 . 1 . . . . . 4 NFK CA . 28129 2 16 . 1 . 1 4 4 NFK CB C 13 43.774 0.100 . 1 . . . . . 4 NFK CB . 28129 2 17 . 1 . 1 4 4 NFK CG C 13 204.475 0.100 . 1 . . . . . 4 NFK CG . 28129 2 18 . 1 . 1 4 4 NFK CAF C 13 198.706 0.100 . 1 . . . . . 4 NFK CAF . 28129 2 19 . 1 . 1 4 4 NFK CAG C 13 137.676 0.100 . 1 . . . . . 4 NFK CAG . 28129 2 20 . 1 . 1 4 4 NFK CAH C 13 127.665 0.100 . 1 . . . . . 4 NFK CAH . 28129 2 21 . 1 . 1 4 4 NFK CAI C 13 125.434 0.100 . 1 . . . . . 4 NFK CAI . 28129 2 22 . 1 . 1 4 4 NFK CAJ C 13 133.715 0.100 . 1 . . . . . 4 NFK CAJ . 28129 2 23 . 1 . 1 5 5 GLY HA2 H 1 3.784 0.005 . 5 . . . . . 5 GLY HA . 28129 2 24 . 1 . 1 5 5 GLY HA3 H 1 3.784 0.005 . 5 . . . . . 5 GLY HA . 28129 2 25 . 1 . 1 5 5 GLY CA C 13 44.705 0.100 . 5 . . . . . 5 GLY CA . 28129 2 26 . 1 . 1 6 6 GLY HA2 H 1 3.942 0.100 . 5 . . . . . 6 GLY HA . 28129 2 27 . 1 . 1 6 6 GLY HA3 H 1 3.942 0.100 . 5 . . . . . 6 GLY HA . 28129 2 28 . 1 . 1 6 6 GLY CA C 13 44.832 0.100 . 5 . . . . . 6 GLY CA . 28129 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_cis_pH7_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_cis_pH7_4 _Assigned_chem_shift_list.Entry_ID 28129 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'cis NFK' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '2D 1H-13C HSQC' . . . 28129 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY HA2 H 1 3.790 0.005 . 1 . . . . . 2 GLY HA . 28129 3 2 . 1 . 1 2 2 GLY HA3 H 1 3.790 0.005 . 1 . . . . . 2 GLY HA . 28129 3 3 . 1 . 1 2 2 GLY CA C 13 44.712 0.100 . 1 . . . . . 2 GLY CA . 28129 3 4 . 1 . 1 3 3 GLY HA2 H 1 3.874 0.005 . 1 . . . . . 3 GLY HA . 28129 3 5 . 1 . 1 3 3 GLY HA3 H 1 3.874 0.005 . 1 . . . . . 3 GLY HA . 28129 3 6 . 1 . 1 3 3 GLY CA C 13 45.344 0.100 . 1 . . . . . 3 GLY CA . 28129 3 7 . 1 . 1 4 4 NFK H2 H 1 5.005 0.005 . 1 . . . . . 4 NFK H2 . 28129 3 8 . 1 . 1 4 4 NFK H6 H 1 3.711 0.005 . 1 . . . . . 4 NFK H6 . 28129 3 9 . 1 . 1 4 4 NFK H7 H 1 3.711 0.005 . 1 . . . . . 4 NFK H7 . 28129 3 10 . 1 . 1 4 4 NFK H8 H 1 8.054 0.005 . 1 . . . . . 4 NFK H8 . 28129 3 11 . 1 . 1 4 4 NFK H9 H 1 7.375 0.005 . 1 . . . . . 4 NFK H9 . 28129 3 12 . 1 . 1 4 4 NFK H10 H 1 7.683 0.005 . 1 . . . . . 4 NFK H10 . 28129 3 13 . 1 . 1 4 4 NFK H11 H 1 7.555 0.005 . 1 . . . . . 4 NFK H11 . 28129 3 14 . 1 . 1 4 4 NFK H13 H 1 8.890 0.005 . 1 . . . . . 4 NFK H13 . 28129 3 15 . 1 . 1 4 4 NFK CA C 13 52.428 0.100 . 1 . . . . . 4 NFK CA . 28129 3 16 . 1 . 1 4 4 NFK CB C 13 43.771 0.100 . 1 . . . . . 4 NFK CB . 28129 3 17 . 1 . 1 4 4 NFK CAF C 13 167.760 0.100 . 1 . . . . . 4 NFK CAF . 28129 3 18 . 1 . 1 4 4 NFK CAG C 13 138.355 0.100 . 1 . . . . . 4 NFK CAG . 28129 3 19 . 1 . 1 4 4 NFK CAH C 13 127.635 0.100 . 1 . . . . . 4 NFK CAH . 28129 3 20 . 1 . 1 4 4 NFK CAI C 13 120.458 0.100 . 1 . . . . . 4 NFK CAI . 28129 3 21 . 1 . 1 4 4 NFK CAJ C 13 134.538 0.100 . 1 . . . . . 4 NFK CAJ . 28129 3 22 . 1 . 1 5 5 GLY HA2 H 1 4.001 0.005 . 1 . . . . . 5 GLY HA . 28129 3 23 . 1 . 1 5 5 GLY HA3 H 1 4.001 0.005 . 1 . . . . . 5 GLY HA . 28129 3 24 . 1 . 1 5 5 GLY CA C 13 45.255 0.100 . 1 . . . . . 5 GLY CA . 28129 3 25 . 1 . 1 6 6 GLY HA2 H 1 3.951 0.001 . 1 . . . . . 6 GLY HA . 28129 3 26 . 1 . 1 6 6 GLY HA3 H 1 3.951 0.001 . 1 . . . . . 6 GLY HA . 28129 3 27 . 1 . 1 6 6 GLY CA C 13 44.791 0.100 . 1 . . . . . 6 GLY CA . 28129 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_trans_pH7_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_trans_pH7_4 _Assigned_chem_shift_list.Entry_ID 28129 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'trans NFK' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '2D 1H-13C HSQC' . . . 28129 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY HA2 H 1 3.790 0.001 . 1 . . . . . 2 GLY HA . 28129 4 2 . 1 . 1 2 2 GLY HA3 H 1 3.790 0.001 . 1 . . . . . 2 GLY HA . 28129 4 3 . 1 . 1 2 2 GLY CA C 13 44.712 0.100 . 1 . . . . . 2 GLY CA . 28129 4 4 . 1 . 1 3 3 GLY HA2 H 1 3.874 0.005 . 1 . . . . . 3 GLY HA . 28129 4 5 . 1 . 1 3 3 GLY HA3 H 1 3.874 0.005 . 1 . . . . . 3 GLY HA . 28129 4 6 . 1 . 1 3 3 GLY CA C 13 45.344 0.100 . 1 . . . . . 3 GLY CA . 28129 4 7 . 1 . 1 4 4 NFK H2 H 1 5.005 0.005 . 1 . . . . . 4 NFK H2 . 28129 4 8 . 1 . 1 4 4 NFK H6 H 1 3.711 0.005 . 1 . . . . . 4 NFK H6 . 28129 4 9 . 1 . 1 4 4 NFK H7 H 1 3.711 0.005 . 1 . . . . . 4 NFK H7 . 28129 4 10 . 1 . 1 4 4 NFK H8 H 1 8.013 0.005 . 1 . . . . . 4 NFK H8 . 28129 4 11 . 1 . 1 4 4 NFK H9 H 1 7.368 0.005 . 1 . . . . . 4 NFK H9 . 28129 4 12 . 1 . 1 4 4 NFK H10 H 1 7.678 0.005 . 1 . . . . . 4 NFK H10 . 28129 4 13 . 1 . 1 4 4 NFK H11 H 1 8.246 0.005 . 1 . . . . . 4 NFK H11 . 28129 4 14 . 1 . 1 4 4 NFK H13 H 1 8.388 0.005 . 1 . . . . . 4 NFK H13 . 28129 4 15 . 1 . 1 4 4 NFK CA C 13 52.428 0.100 . 1 . . . . . 4 NFK CA . 28129 4 16 . 1 . 1 4 4 NFK CB C 13 43.771 0.100 . 1 . . . . . 4 NFK CB . 28129 4 17 . 1 . 1 4 4 NFK CAF C 13 198.704 0.100 . 1 . . . . . 4 NFK CAF . 28129 4 18 . 1 . 1 4 4 NFK CAG C 13 137.659 0.100 . 1 . . . . . 4 NFK CAG . 28129 4 19 . 1 . 1 4 4 NFK CAH C 13 127.635 0.100 . 1 . . . . . 4 NFK CAH . 28129 4 20 . 1 . 1 4 4 NFK CAI C 13 125.388 0.100 . 1 . . . . . 4 NFK CAI . 28129 4 21 . 1 . 1 4 4 NFK CAJ C 13 133.723 0.100 . 1 . . . . . 4 NFK CAJ . 28129 4 22 . 1 . 1 5 5 GLY HA2 H 1 4.001 0.005 . 1 . . . . . 5 GLY HA . 28129 4 23 . 1 . 1 5 5 GLY HA3 H 1 4.001 0.005 . 1 . . . . . 5 GLY HA . 28129 4 24 . 1 . 1 5 5 GLY CA C 13 45.255 0.100 . 1 . . . . . 5 GLY CA . 28129 4 25 . 1 . 1 6 6 GLY HA2 H 1 3.951 0.005 . 1 . . . . . 6 GLY HA . 28129 4 26 . 1 . 1 6 6 GLY HA3 H 1 3.951 0.005 . 1 . . . . . 6 GLY HA . 28129 4 27 . 1 . 1 6 6 GLY CA C 13 44.791 0.100 . 1 . . . . . 6 GLY CA . 28129 4 stop_ save_