################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6041 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 6041 1 2 '2D TOCSY' . . . 6041 1 3 DQF-COSY . . . 6041 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.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 ARG HA H 1 3.925 0.003 . . . . . . . . . . . 6041 1 2 . 1 1 1 1 ARG HB2 H 1 1.920 0.007 . . . . . . . . . . . 6041 1 3 . 1 1 1 1 ARG HD2 H 1 3.208 0.001 . . . . . . . . . . . 6041 1 4 . 1 1 1 1 ARG HE H 1 7.519 0.002 . . . . . . . . . . . 6041 1 5 . 1 1 1 1 ARG HG2 H 1 1.588 0.009 . . . . . . . . . . . 6041 1 6 . 1 1 1 1 ARG H H 1 8.969 0.001 . . . . . . . . . . . 6041 1 7 . 1 1 2 2 ARG HA H 1 4.253 0.005 . . . . . . . . . . . 6041 1 8 . 1 1 2 2 ARG HB2 H 1 1.587 0.005 . . . . . . . . . . . 6041 1 9 . 1 1 2 2 ARG HD2 H 1 3.126 0.003 . . . . . . . . . . . 6041 1 10 . 1 1 2 2 ARG HE H 1 7.504 0.001 . . . . . . . . . . . 6041 1 11 . 1 1 2 2 ARG HG2 H 1 1.750 0.004 . . . . . . . . . . . 6041 1 12 . 1 1 2 2 ARG HG3 H 1 1.432 0.002 . . . . . . . . . . . 6041 1 13 . 1 1 2 2 ARG H H 1 8.361 0.002 . . . . . . . . . . . 6041 1 14 . 1 1 3 3 TRP HA H 1 4.683 0.001 . . . . . . . . . . . 6041 1 15 . 1 1 3 3 TRP HB2 H 1 3.450 0.003 . . . . . . . . . . . 6041 1 16 . 1 1 3 3 TRP HB3 H 1 3.239 0.001 . . . . . . . . . . . 6041 1 17 . 1 1 3 3 TRP HD1 H 1 7.365 0.001 . . . . . . . . . . . 6041 1 18 . 1 1 3 3 TRP HE1 H 1 10.621 0.001 . . . . . . . . . . . 6041 1 19 . 1 1 3 3 TRP HE3 H 1 7.716 0.003 . . . . . . . . . . . 6041 1 20 . 1 1 3 3 TRP HH2 H 1 7.025 0.000 . . . . . . . . . . . 6041 1 21 . 1 1 3 3 TRP H H 1 7.428 0.002 . . . . . . . . . . . 6041 1 22 . 1 1 3 3 TRP HZ2 H 1 7.364 0.000 . . . . . . . . . . . 6041 1 23 . 1 1 3 3 TRP HZ3 H 1 7.088 0.000 . . . . . . . . . . . 6041 1 24 . 1 1 4 4 TRP HA H 1 4.177 0.003 . . . . . . . . . . . 6041 1 25 . 1 1 4 4 TRP HB2 H 1 2.382 0.002 . . . . . . . . . . . 6041 1 26 . 1 1 4 4 TRP HB3 H 1 3.122 0.003 . . . . . . . . . . . 6041 1 27 . 1 1 4 4 TRP HD1 H 1 7.239 0.001 . . . . . . . . . . . 6041 1 28 . 1 1 4 4 TRP HE1 H 1 10.923 0.001 . . . . . . . . . . . 6041 1 29 . 1 1 4 4 TRP HE3 H 1 7.371 0.003 . . . . . . . . . . . 6041 1 30 . 1 1 4 4 TRP HH2 H 1 7.075 0.000 . . . . . . . . . . . 6041 1 31 . 1 1 4 4 TRP H H 1 8.902 0.001 . . . . . . . . . . . 6041 1 32 . 1 1 4 4 TRP HZ2 H 1 7.480 0.002 . . . . . . . . . . . 6041 1 33 . 1 1 4 4 TRP HZ3 H 1 7.004 0.002 . . . . . . . . . . . 6041 1 34 . 1 1 5 5 ARG HA H 1 3.849 0.003 . . . . . . . . . . . 6041 1 35 . 1 1 5 5 ARG HB2 H 1 0.222 0.007 . . . . . . . . . . . 6041 1 36 . 1 1 5 5 ARG HB3 H 1 1.390 0.002 . . . . . . . . . . . 6041 1 37 . 1 1 5 5 ARG HD2 H 1 2.573 0.004 . . . . . . . . . . . 6041 1 38 . 1 1 5 5 ARG HD3 H 1 2.273 0.034 . . . . . . . . . . . 6041 1 39 . 1 1 5 5 ARG HE H 1 7.055 0.002 . . . . . . . . . . . 6041 1 40 . 1 1 5 5 ARG HG2 H 1 0.478 0.005 . . . . . . . . . . . 6041 1 41 . 1 1 5 5 ARG HG3 H 1 -0.055 0.005 . . . . . . . . . . . 6041 1 42 . 1 1 5 5 ARG H H 1 6.298 0.003 . . . . . . . . . . . 6041 1 43 . 1 1 6 6 PHE HA H 1 4.743 0.003 . . . . . . . . . . . 6041 1 44 . 1 1 6 6 PHE HB2 H 1 3.219 0.005 . . . . . . . . . . . 6041 1 45 . 1 1 6 6 PHE HB3 H 1 3.659 0.005 . . . . . . . . . . . 6041 1 46 . 1 1 6 6 PHE HD1 H 1 7.400 0.003 . . . . . . . . . . . 6041 1 47 . 1 1 6 6 PHE HE1 H 1 7.240 0.003 . . . . . . . . . . . 6041 1 48 . 1 1 6 6 PHE H H 1 8.293 0.002 . . . . . . . . . . . 6041 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_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6041 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 6041 2 2 '2D TOCSY' . . . 6041 2 3 DQF-COSY . . . 6041 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.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 ARG HA H 1 4.073 0.005 . . . . . . . . . . . 6041 2 2 . 1 1 1 1 ARG HB2 H 1 2.084 0.007 . . . . . . . . . . . 6041 2 3 . 1 1 1 1 ARG HB3 H 1 1.957 0.004 . . . . . . . . . . . 6041 2 4 . 1 1 1 1 ARG HD2 H 1 3.261 0.008 . . . . . . . . . . . 6041 2 5 . 1 1 1 1 ARG HD3 H 1 3.313 0.001 . . . . . . . . . . . 6041 2 6 . 1 1 1 1 ARG HE H 1 7.155 0.003 . . . . . . . . . . . 6041 2 7 . 1 1 1 1 ARG HG2 H 1 1.808 0.007 . . . . . . . . . . . 6041 2 8 . 1 1 1 1 ARG HG3 H 1 1.720 0.006 . . . . . . . . . . . 6041 2 9 . 1 1 1 1 ARG H H 1 8.374 0.003 . . . . . . . . . . . 6041 2 10 . 1 1 2 2 ARG HA H 1 4.265 0.005 . . . . . . . . . . . 6041 2 11 . 1 1 2 2 ARG HB2 H 1 1.508 0.008 . . . . . . . . . . . 6041 2 12 . 1 1 2 2 ARG HD2 H 1 3.058 0.005 . . . . . . . . . . . 6041 2 13 . 1 1 2 2 ARG HE H 1 6.895 0.003 . . . . . . . . . . . 6041 2 14 . 1 1 2 2 ARG HG2 H 1 1.420 0.008 . . . . . . . . . . . 6041 2 15 . 1 1 2 2 ARG H H 1 8.203 0.004 . . . . . . . . . . . 6041 2 16 . 1 1 3 3 TRP HA H 1 4.751 0.001 . . . . . . . . . . . 6041 2 17 . 1 1 3 3 TRP HB2 H 1 3.278 0.002 . . . . . . . . . . . 6041 2 18 . 1 1 3 3 TRP HB3 H 1 3.336 0.003 . . . . . . . . . . . 6041 2 19 . 1 1 3 3 TRP HD1 H 1 7.374 0.004 . . . . . . . . . . . 6041 2 20 . 1 1 3 3 TRP HE1 H 1 9.734 0.006 . . . . . . . . . . . 6041 2 21 . 1 1 3 3 TRP HE3 H 1 7.704 0.003 . . . . . . . . . . . 6041 2 22 . 1 1 3 3 TRP HH2 H 1 7.012 0.005 . . . . . . . . . . . 6041 2 23 . 1 1 3 3 TRP HZ2 H 1 7.316 0.003 . . . . . . . . . . . 6041 2 24 . 1 1 3 3 TRP HZ3 H 1 7.092 0.004 . . . . . . . . . . . 6041 2 25 . 1 1 3 3 TRP H H 1 7.085 0.003 . . . . . . . . . . . 6041 2 26 . 1 1 4 4 TRP HA H 1 4.207 0.004 . . . . . . . . . . . 6041 2 27 . 1 1 4 4 TRP HB2 H 1 2.499 0.007 . . . . . . . . . . . 6041 2 28 . 1 1 4 4 TRP HB3 H 1 3.165 0.007 . . . . . . . . . . . 6041 2 29 . 1 1 4 4 TRP HD1 H 1 7.322 0.010 . . . . . . . . . . . 6041 2 30 . 1 1 4 4 TRP HE1 H 1 10.182 0.004 . . . . . . . . . . . 6041 2 31 . 1 1 4 4 TRP HE3 H 1 7.260 0.005 . . . . . . . . . . . 6041 2 32 . 1 1 4 4 TRP HH2 H 1 7.075 0.005 . . . . . . . . . . . 6041 2 33 . 1 1 4 4 TRP HZ2 H 1 7.490 0.003 . . . . . . . . . . . 6041 2 34 . 1 1 4 4 TRP HZ3 H 1 6.963 0.004 . . . . . . . . . . . 6041 2 35 . 1 1 4 4 TRP H H 1 8.721 0.003 . . . . . . . . . . . 6041 2 36 . 1 1 5 5 ARG HA H 1 3.890 0.004 . . . . . . . . . . . 6041 2 37 . 1 1 5 5 ARG HB2 H 1 0.090 0.004 . . . . . . . . . . . 6041 2 38 . 1 1 5 5 ARG HB3 H 1 1.284 0.006 . . . . . . . . . . . 6041 2 39 . 1 1 5 5 ARG HD2 H 1 2.406 0.003 . . . . . . . . . . . 6041 2 40 . 1 1 5 5 ARG HD3 H 1 2.173 0.005 . . . . . . . . . . . 6041 2 41 . 1 1 5 5 ARG HE H 1 6.528 0.002 . . . . . . . . . . . 6041 2 42 . 1 1 5 5 ARG HG2 H 1 0.315 0.005 . . . . . . . . . . . 6041 2 43 . 1 1 5 5 ARG HG3 H 1 -0.340 0.006 . . . . . . . . . . . 6041 2 44 . 1 1 5 5 ARG H H 1 6.098 0.002 . . . . . . . . . . . 6041 2 45 . 1 1 6 6 PHE HA H 1 4.841 0.002 . . . . . . . . . . . 6041 2 46 . 1 1 6 6 PHE HB2 H 1 3.330 0.003 . . . . . . . . . . . 6041 2 47 . 1 1 6 6 PHE HB3 H 1 3.882 0.006 . . . . . . . . . . . 6041 2 48 . 1 1 6 6 PHE HD1 H 1 7.372 0.006 . . . . . . . . . . . 6041 2 49 . 1 1 6 6 PHE HE1 H 1 7.415 0.006 . . . . . . . . . . . 6041 2 50 . 1 1 6 6 PHE HZ H 1 7.272 0.008 . . . . . . . . . . . 6041 2 51 . 1 1 6 6 PHE H H 1 8.249 0.003 . . . . . . . . . . . 6041 2 stop_ save_