################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52504 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'trabs conformer' _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' . . . 52504 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52504 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 ZTR H H 1 7.36 0.05 . 1 . . . . . 2 ZTR H . 52504 1 2 . 1 . 1 2 2 ZTR H5 H 1 7.07 0.20 . 5 . . . . . 2 ZTR H5 . 52504 1 3 . 1 . 1 2 2 ZTR H6 H 1 7.07 0.20 . 5 . . . . . 2 ZTR H6 . 52504 1 4 . 1 . 1 2 2 ZTR H7 H 1 7.07 0.20 . 5 . . . . . 2 ZTR H7 . 52504 1 5 . 1 . 1 2 2 ZTR H8 H 1 7.07 0.20 . 5 . . . . . 2 ZTR H8 . 52504 1 6 . 1 . 1 2 2 ZTR H21 H 1 3.93 0.02 . 2 . . . . . 2 ZTR H21 . 52504 1 7 . 1 . 1 2 2 ZTR H22 H 1 4.54 0.02 . 2 . . . . . 2 ZTR H22 . 52504 1 8 . 1 . 1 2 2 ZTR H91 H 1 3.04 0.02 . 2 . . . . . 2 ZTR H91 . 52504 1 9 . 1 . 1 2 2 ZTR H92 H 1 3.18 0.02 . 2 . . . . . 2 ZTR H92 . 52504 1 10 . 1 . 1 2 2 ZTR C2 C 13 41.58 0.10 . 1 . . . . . 2 ZTR C2 . 52504 1 11 . 1 . 1 2 2 ZTR C9 C 13 38.2 0.50 . 5 . . . . . 2 ZTR C9 . 52504 1 12 . 1 . 1 3 3 PRO HA H 1 4.24 0.13 . 5 . . . . . 3 PRO HA . 52504 1 13 . 1 . 1 3 3 PRO HB2 H 1 1.87 0.12 . 5 . . . . . 3 PRO HB2 . 52504 1 14 . 1 . 1 3 3 PRO HB3 H 1 2.17 0.10 . 5 . . . . . 3 PRO HB3 . 52504 1 15 . 1 . 1 3 3 PRO HG2 H 1 1.91 0.10 . 5 . . . . . 3 PRO HG2 . 52504 1 16 . 1 . 1 3 3 PRO HG3 H 1 1.91 0.10 . 5 . . . . . 3 PRO HG3 . 52504 1 17 . 1 . 1 3 3 PRO HD2 H 1 3.40 0.12 . 5 . . . . . 3 PRO HD2 . 52504 1 18 . 1 . 1 3 3 PRO HD3 H 1 3.61 0.13 . 5 . . . . . 3 PRO HD3 . 52504 1 19 . 1 . 1 3 3 PRO CA C 13 60.7 0.60 . 5 . . . . . 3 PRO CA . 52504 1 20 . 1 . 1 3 3 PRO CB C 13 29.7 0.50 . 5 . . . . . 3 PRO CB . 52504 1 21 . 1 . 1 3 3 PRO CG C 13 24.10 0.80 . 5 . . . . . 3 PRO CG . 52504 1 22 . 1 . 1 3 3 PRO CD C 13 47.70 0.40 . 5 . . . . . 3 PRO CD . 52504 1 23 . 1 . 1 4 4 ZTR H H 1 8.20 0.30 . 5 . . . . . 4 ZTR H . 52504 1 24 . 1 . 1 4 4 ZTR H5 H 1 7.07 0.30 . 5 . . . . . 4 ZTR H5 . 52504 1 25 . 1 . 1 4 4 ZTR H6 H 1 7.07 0.30 . 5 . . . . . 4 ZTR H6 . 52504 1 26 . 1 . 1 4 4 ZTR H7 H 1 7.07 0.30 . 5 . . . . . 4 ZTR H7 . 52504 1 27 . 1 . 1 4 4 ZTR H8 H 1 7.07 0.30 . 5 . . . . . 4 ZTR H8 . 52504 1 28 . 1 . 1 4 4 ZTR H21 H 1 2.79 0.36 . 5 . . . . . 4 ZTR H21 . 52504 1 29 . 1 . 1 4 4 ZTR H22 H 1 3.74 0.24 . 5 . . . . . 4 ZTR H22 . 52504 1 30 . 1 . 1 4 4 ZTR H91 H 1 3.21 0.20 . 5 . . . . . 4 ZTR H91 . 52504 1 31 . 1 . 1 4 4 ZTR H92 H 1 3.65 0.22 . 5 . . . . . 4 ZTR H92 . 52504 1 32 . 1 . 1 4 4 ZTR C2 C 13 40.90 0.70 . 5 . . . . . 4 ZTR C2 . 52504 1 33 . 1 . 1 4 4 ZTR C9 C 13 38.2 0.50 . 5 . . . . . 4 ZTR C9 . 52504 1 34 . 1 . 1 4 4 ZTR N N 15 115.80 1.00 . 5 . . . . . 4 ZTR N . 52504 1 35 . 1 . 1 5 5 PRO HA H 1 4.24 0.13 . 5 . . . . . 5 PRO HA . 52504 1 36 . 1 . 1 5 5 PRO HB2 H 1 1.87 0.12 . 5 . . . . . 5 PRO HB2 . 52504 1 37 . 1 . 1 5 5 PRO HB3 H 1 2.17 0.10 . 5 . . . . . 5 PRO HB3 . 52504 1 38 . 1 . 1 5 5 PRO HG2 H 1 1.91 0.10 . 5 . . . . . 5 PRO HG2 . 52504 1 39 . 1 . 1 5 5 PRO HG3 H 1 1.91 0.10 . 5 . . . . . 5 PRO HG3 . 52504 1 40 . 1 . 1 5 5 PRO HD2 H 1 3.40 0.12 . 5 . . . . . 5 PRO HD2 . 52504 1 41 . 1 . 1 5 5 PRO HD3 H 1 3.61 0.13 . 5 . . . . . 5 PRO HD3 . 52504 1 42 . 1 . 1 5 5 PRO CA C 13 60.7 0.60 . 5 . . . . . 5 PRO CA . 52504 1 43 . 1 . 1 5 5 PRO CB C 13 29.7 0.50 . 5 . . . . . 5 PRO CB . 52504 1 44 . 1 . 1 5 5 PRO CG C 13 24.10 0.80 . 5 . . . . . 5 PRO CG . 52504 1 45 . 1 . 1 5 5 PRO CD C 13 47.70 0.40 . 5 . . . . . 5 PRO CD . 52504 1 46 . 1 . 1 22 22 NME N2 N 15 104.5 0.3 . 2 . . . . . 22 NME N2 . 52504 1 47 . 1 . 1 22 22 NME NH21 N 15 6.65 0.03 . 2 . . . . . 22 NME NH21 . 52504 1 48 . 1 . 1 22 22 NME NH22 N 15 7.60 0.03 . 2 . . . . . 22 NME NH22 . 52504 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52504 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'cis conformer' _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' . . . 52504 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52504 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 . 2 . 1 5 5 PRO HA H 1 4.45 0.05 . 5 . . . . . 5 PRO HA . 52504 2 2 . 2 . 1 5 5 PRO HB2 H 1 2.02 0.08 . 5 . . . . . 5 PRO HB2 . 52504 2 3 . 2 . 1 5 5 PRO HB3 H 1 2.25 0.05 . 5 . . . . . 5 PRO HB3 . 52504 2 4 . 2 . 1 5 5 PRO HG2 H 1 1.73 0.05 . 5 . . . . . 5 PRO HG2 . 52504 2 5 . 2 . 1 5 5 PRO HG3 H 1 1.88 0.05 . 5 . . . . . 5 PRO HG3 . 52504 2 6 . 2 . 1 5 5 PRO HD2 H 1 3.32 0.05 . 5 . . . . . 5 PRO HD2 . 52504 2 7 . 2 . 1 5 5 PRO HD3 H 1 3.47 0.06 . 5 . . . . . 5 PRO HD3 . 52504 2 8 . 2 . 1 5 5 PRO CA C 13 61.4 0.40 . 5 . . . . . 5 PRO CA . 52504 2 9 . 2 . 1 5 5 PRO CB C 13 31.7 0.30 . 5 . . . . . 5 PRO CB . 52504 2 10 . 2 . 1 5 5 PRO CG C 13 22.5 0.30 . 5 . . . . . 5 PRO CG . 52504 2 11 . 2 . 1 5 5 PRO CD C 13 47.10 0.30 . 5 . . . . . 5 PRO CD . 52504 2 stop_ save_