################################### # 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_pH_2_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3 _Assigned_chem_shift_list.Entry_ID 28130 _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 ; -We used the atom nomenclature of tryptophan. -Due to the stereocenter of Oia, 2 spinsystems are seen. ; _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' . . . 28130 1 2 '2D 1H-1H TOCSY' . . . 28130 1 3 '2D 1H-1H COSY' . . . 28130 1 4 '2D 1H-13C HMBC' . . . 28130 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 1 1 ACE H1 H 1 2.068 0.005 . 1 . . . . . 1 ACE H1 . 28130 1 2 . 1 . 1 1 1 ACE H2 H 1 2.068 0.005 . 1 . . . . . 1 ACE H2 . 28130 1 3 . 1 . 1 1 1 ACE H3 H 1 2.068 0.005 . 1 . . . . . 1 ACE H3 . 28130 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.486 0.100 . 1 . . . . . 1 ACE CH3 . 28130 1 5 . 1 . 1 2 2 GLY HA2 H 1 4.048 0.005 . 5 . . . . . 2 GLY HA . 28130 1 6 . 1 . 1 2 2 GLY HA3 H 1 4.048 0.005 . 5 . . . . . 2 GLY HA . 28130 1 7 . 1 . 1 2 2 GLY CA C 13 45.164 0.100 . 5 . . . . . 2 GLY CA . 28130 1 8 . 1 . 1 3 3 GLY HA2 H 1 4.002 0.005 . 5 . . . . . 3 GLY HA . 28130 1 9 . 1 . 1 3 3 GLY HA3 H 1 4.002 0.005 . 5 . . . . . 3 GLY HA . 28130 1 10 . 1 . 1 3 3 GLY CA C 13 44.832 0.100 . 5 . . . . . 3 GLY CA . 28130 1 11 . 1 . 1 4 4 OIA HA H 1 4.632 0.005 . 1 . . . . . 4 OIA HA . 28130 1 12 . 1 . 1 4 4 OIA HB2 H 1 2.472 0.005 . 2 . . . . . 4 OIA HB2 . 28130 1 13 . 1 . 1 4 4 OIA HB3 H 1 2.438 0.005 . 2 . . . . . 4 OIA HB3 . 28130 1 14 . 1 . 1 4 4 OIA HG H 1 3.746 0.005 . 1 . . . . . 4 OIA HG . 28130 1 15 . 1 . 1 4 4 OIA HE3 H 1 7.344 0.005 . 1 . . . . . 4 OIA HE3 . 28130 1 16 . 1 . 1 4 4 OIA HZ2 H 1 7.021 0.005 . 1 . . . . . 4 OIA HZ2 . 28130 1 17 . 1 . 1 4 4 OIA HZ3 H 1 7.157 0.005 . 1 . . . . . 4 OIA HZ3 . 28130 1 18 . 1 . 1 4 4 OIA HH2 H 1 7.316 0.005 . 1 . . . . . 4 OIA HH2 . 28130 1 19 . 1 . 1 4 4 OIA C C 13 176.200 0.100 . 1 . . . . . 4 OIA C . 28130 1 20 . 1 . 1 4 4 OIA CA C 13 53.906 0.100 . 1 . . . . . 4 OIA CA . 28130 1 21 . 1 . 1 4 4 OIA CB C 13 33.407 0.006 . 1 . . . . . 4 OIA CB . 28130 1 22 . 1 . 1 4 4 OIA CD1 C 13 184.100 0.100 . 1 . . . . . 4 OIA CD1 . 28130 1 23 . 1 . 1 4 4 OIA CD2 C 13 131.500 0.100 . 1 . . . . . 4 OIA CD2 . 28130 1 24 . 1 . 1 4 4 OIA CE2 C 13 144.200 0.100 . 1 . . . . . 4 OIA CE2 . 28130 1 25 . 1 . 1 4 4 OIA CE3 C 13 127.017 0.100 . 1 . . . . . 4 OIA CE3 . 28130 1 26 . 1 . 1 4 4 OIA CZ2 C 13 113.401 0.100 . 1 . . . . . 4 OIA CZ2 . 28130 1 27 . 1 . 1 4 4 OIA CZ3 C 13 125.639 0.100 . 1 . . . . . 4 OIA CZ3 . 28130 1 28 . 1 . 1 4 4 OIA CH2 C 13 131.239 0.100 . 1 . . . . . 4 OIA CH2 . 28130 1 29 . 1 . 1 5 5 GLY HA2 H 1 3.955 0.005 . 5 . . . . . 5 GLY HA . 28130 1 30 . 1 . 1 5 5 GLY HA3 H 1 3.955 0.005 . 5 . . . . . 5 GLY HA . 28130 1 31 . 1 . 1 5 5 GLY CA C 13 45.318 0.100 . 5 . . . . . 5 GLY CA . 28130 1 32 . 1 . 1 6 6 GLY HA2 H 1 3.919 0.005 . 1 . . . . . 6 GLY HA . 28130 1 33 . 1 . 1 6 6 GLY HA3 H 1 3.919 0.005 . 1 . . . . . 6 GLY HA . 28130 1 34 . 1 . 1 6 6 GLY CA C 13 44.794 0.100 . 5 . . . . . 6 GLY CA . 28130 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_pH_2_3-2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3-2 _Assigned_chem_shift_list.Entry_ID 28130 _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 ; -We used the atom nomenclature of tryptophan. -Due to the stereocenter of Oia, 2 spinsystems are seen. ; _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' . . . 28130 2 2 '2D 1H-1H TOCSY' . . . 28130 2 3 '2D 1H-1H COSY' . . . 28130 2 4 '2D 1H-13C HMBC' . . . 28130 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 4 4 OIA HA H 1 4.418 0.005 . 1 . . . . . 14 OIA HA . 28130 2 2 . 1 . 1 4 4 OIA HB2 H 1 2.624 0.005 . 2 . . . . . 14 OIA HB2 . 28130 2 3 . 1 . 1 4 4 OIA HB3 H 1 2.516 0.005 . 2 . . . . . 14 OIA HB3 . 28130 2 4 . 1 . 1 4 4 OIA HG H 1 3.762 0.005 . 1 . . . . . 14 OIA HG . 28130 2 5 . 1 . 1 4 4 OIA HZ2 H 1 6.993 0.005 . 1 . . . . . 14 OIA HZ2 . 28130 2 6 . 1 . 1 4 4 OIA HZ3 H 1 7.150 0.005 . 1 . . . . . 14 OIA HZ3 . 28130 2 7 . 1 . 1 4 4 OIA C C 13 176.300 0.100 . 1 . . . . . 14 OIA C . 28130 2 8 . 1 . 1 4 4 OIA CA C 13 53.533 0.100 . 1 . . . . . 14 OIA CA . 28130 2 9 . 1 . 1 4 4 OIA CB C 13 33.128 0.100 . 1 . . . . . 14 OIA CB . 28130 2 10 . 1 . 1 4 4 OIA CD1 C 13 184.400 0.100 . 1 . . . . . 14 OIA CD1 . 28130 2 11 . 1 . 1 4 4 OIA CD2 C 13 130.600 0.100 . 1 . . . . . 14 OIA CD2 . 28130 2 12 . 1 . 1 4 4 OIA CZ2 C 13 113.256 0.100 . 1 . . . . . 14 OIA CZ2 . 28130 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_pH_7_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4 _Assigned_chem_shift_list.Entry_ID 28130 _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 ; -We used the atom nomenclature of tryptophan. -Due to the stereocenter of Oia, 2 spinsystems are seen. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D 1H-13C HSQC' . . . 28130 3 6 '2D 1H-1H TOCSY' . . . 28130 3 7 '2D 1H-1H COSY' . . . 28130 3 8 '2D 1H-13C HMBC' . . . 28130 3 9 '2D 1H-1H TOCSY' . . . 28130 3 10 '2D 1H-1H COSY' . . . 28130 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 1 1 ACE H1 H 1 2.067 0.005 . 1 . . . . . 1 ACE H1 . 28130 3 2 . 1 . 1 1 1 ACE H2 H 1 2.067 0.005 . 1 . . . . . 1 ACE H2 . 28130 3 3 . 1 . 1 1 1 ACE H3 H 1 2.067 0.005 . 1 . . . . . 1 ACE H3 . 28130 3 4 . 1 . 1 1 1 ACE CH3 C 13 24.465 0.100 . 1 . . . . . 1 ACE CH3 . 28130 3 5 . 1 . 1 2 2 GLY HA2 H 1 3.916 0.005 . 5 . . . . . 2 GLY HA . 28130 3 6 . 1 . 1 2 2 GLY HA3 H 1 3.916 0.005 . 5 . . . . . 2 GLY HA . 28130 3 7 . 1 . 1 2 2 GLY CA C 13 44.781 0.100 . 5 . . . . . 2 GLY CA . 28130 3 8 . 1 . 1 3 3 GLY HA2 H 1 4.036 0.005 . 5 . . . . . 3 GLY HA . 28130 3 9 . 1 . 1 3 3 GLY HA3 H 1 4.036 0.005 . 5 . . . . . 3 GLY HA . 28130 3 10 . 1 . 1 3 3 GLY CA C 13 45.194 0.100 . 5 . . . . . 3 GLY CA . 28130 3 11 . 1 . 1 4 4 OIA HA H 1 4.618 0.005 . 1 . . . . . 4 Oia HA . 28130 3 12 . 1 . 1 4 4 OIA HB2 H 1 2.490 0.005 . 2 . . . . . 4 Oia HB2 . 28130 3 13 . 1 . 1 4 4 OIA HB3 H 1 2.445 0.005 . 2 . . . . . 4 Oia HB3 . 28130 3 14 . 1 . 1 4 4 OIA HG H 1 3.755 0.005 . 1 . . . . . 4 Oia HG . 28130 3 15 . 1 . 1 4 4 OIA HE3 H 1 7.349 0.005 . 1 . . . . . 4 Oia HE3 . 28130 3 16 . 1 . 1 4 4 OIA HZ2 H 1 7.021 0.005 . 1 . . . . . 4 Oia HZ2 . 28130 3 17 . 1 . 1 4 4 OIA HZ3 H 1 7.161 0.005 . 1 . . . . . 4 Oia HZ3 . 28130 3 18 . 1 . 1 4 4 OIA HH2 H 1 7.316 0.005 . 1 . . . . . 4 Oia HH2 . 28130 3 19 . 1 . 1 4 4 OIA CA C 13 53.848 0.100 . 1 . . . . . 4 Oia CA . 28130 3 20 . 1 . 1 4 4 OIA CB C 13 33.293 0.100 . 1 . . . . . 4 Oia CB . 28130 3 21 . 1 . 1 4 4 OIA CD2 C 13 131.600 0.100 . 1 . . . . . 4 Oia CD2 . 28130 3 22 . 1 . 1 4 4 OIA CE2 C 13 144.300 0.100 . 1 . . . . . 4 Oia CE2 . 28130 3 23 . 1 . 1 4 4 OIA CE3 C 13 127.030 0.100 . 1 . . . . . 4 Oia CE3 . 28130 3 24 . 1 . 1 4 4 OIA CZ2 C 13 113.332 0.100 . 1 . . . . . 4 Oia CZ2 . 28130 3 25 . 1 . 1 4 4 OIA CZ3 C 13 125.650 0.100 . 1 . . . . . 4 Oia CZ3 . 28130 3 26 . 1 . 1 4 4 OIA CH2 C 13 131.247 0.100 . 1 . . . . . 4 Oia CH2 . 28130 3 27 . 1 . 1 5 5 GLY HA2 H 1 3.997 0.005 . 5 . . . . . 5 GLY HA . 28130 3 28 . 1 . 1 5 5 GLY HA3 H 1 3.997 0.005 . 5 . . . . . 5 GLY HA . 28130 3 29 . 1 . 1 5 5 GLY CA C 13 44.726 0.100 . 5 . . . . . 5 GLY CA . 28130 3 30 . 1 . 1 6 6 GLY HA2 H 1 3.961 0.005 . 5 . . . . . 6 GLY HA . 28130 3 31 . 1 . 1 6 6 GLY HA3 H 1 3.961 0.005 . 5 . . . . . 6 GLY HA . 28130 3 32 . 1 . 1 6 6 GLY CA C 13 45.317 0.100 . 5 . . . . . 6 GLY CA . 28130 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_pH_7_4-2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4-2 _Assigned_chem_shift_list.Entry_ID 28130 _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 ; -We used the atom nomenclature of tryptophan. -Due to the stereocenter of Oia, 2 spinsystems are seen. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D 1H-13C HSQC' . . . 28130 4 6 '2D 1H-1H TOCSY' . . . 28130 4 7 '2D 1H-1H COSY' . . . 28130 4 8 '2D 1H-13C HMBC' . . . 28130 4 9 '2D 1H-1H TOCSY' . . . 28130 4 10 '2D 1H-1H COSY' . . . 28130 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 4 4 OIA HA H 1 4.396 0.005 . 1 . . . . . 14 Oia HA . 28130 4 2 . 1 . 1 4 4 OIA HB2 H 1 2.645 0.005 . 2 . . . . . 14 Oia HB2 . 28130 4 3 . 1 . 1 4 4 OIA HB3 H 1 2.512 0.005 . 2 . . . . . 14 Oia HB3 . 28130 4 4 . 1 . 1 4 4 OIA HG H 1 3.771 0.005 . 1 . . . . . 14 Oia HG . 28130 4 5 . 1 . 1 4 4 OIA HZ2 H 1 6.992 0.005 . 1 . . . . . 14 Oia HZ2 . 28130 4 6 . 1 . 1 4 4 OIA HZ3 H 1 7.152 0.005 . 1 . . . . . 14 Oia HZ3 . 28130 4 7 . 1 . 1 4 4 OIA CA C 13 53.448 0.100 . 1 . . . . . 14 Oia CA . 28130 4 8 . 1 . 1 4 4 OIA CB C 13 33.026 0.100 . 1 . . . . . 14 Oia CB . 28130 4 9 . 1 . 1 4 4 OIA CD1 C 13 184.300 0.100 . 1 . . . . . 14 Oia CD1 . 28130 4 10 . 1 . 1 4 4 OIA CD2 C 13 130.600 0.100 . 1 . . . . . 14 Oia CD2 . 28130 4 11 . 1 . 1 4 4 OIA CE2 C 13 144.300 0.100 . 1 . . . . . 14 Oia CE2 . 28130 4 12 . 1 . 1 4 4 OIA CZ2 C 13 113.225 0.100 . 1 . . . . . 14 Oia CZ2 . 28130 4 stop_ save_