################################### # 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_shifts_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 5543 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_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 NOESY 1 $sample_1 . 5543 1 2 TOCSY 1 $sample_1 . 5543 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 2 2 GLN HA H 1 4.52 0.01 . 1 . . . . . . . . 5543 1 2 . 1 1 2 2 GLN HB2 H 1 2.03 0.01 . 2 . . . . . . . . 5543 1 3 . 1 1 2 2 GLN HB3 H 1 2.11 0.01 . 2 . . . . . . . . 5543 1 4 . 1 1 2 2 GLN HG2 H 1 2.4 0.01 . 2 . . . . . . . . 5543 1 5 . 1 1 3 3 ILE H H 1 8.4 0.01 . 1 . . . . . . . . 5543 1 6 . 1 1 3 3 ILE HA H 1 4.25 0.01 . 1 . . . . . . . . 5543 1 7 . 1 1 4 4 LYS H H 1 8.31 0.01 . 1 . . . . . . . . 5543 1 8 . 1 1 4 4 LYS HA H 1 4.37 0.01 . 1 . . . . . . . . 5543 1 9 . 1 1 5 5 ILE H H 1 7.81 0.01 . 1 . . . . . . . . 5543 1 10 . 1 1 5 5 ILE HA H 1 4.18 0.01 . 1 . . . . . . . . 5543 1 11 . 1 1 6 6 PHE H H 1 7.98 0.01 . 1 . . . . . . . . 5543 1 12 . 1 1 6 6 PHE HA H 1 4.58 0.01 . 1 . . . . . . . . 5543 1 13 . 1 1 6 6 PHE HB2 H 1 3.03 0.01 . 2 . . . . . . . . 5543 1 14 . 1 1 6 6 PHE HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5543 1 15 . 1 1 7 7 PHE H H 1 8.01 0.01 . 1 . . . . . . . . 5543 1 16 . 1 1 7 7 PHE HA H 1 4.66 0.01 . 1 . . . . . . . . 5543 1 17 . 1 1 7 7 PHE HB2 H 1 3.17 0.01 . 2 . . . . . . . . 5543 1 18 . 1 1 7 7 PHE HB3 H 1 3.00 0.01 . 2 . . . . . . . . 5543 1 19 . 1 1 8 8 GLN H H 1 8.22 0.01 . 1 . . . . . . . . 5543 1 20 . 1 1 8 8 GLN HA H 1 4.31 0.01 . 1 . . . . . . . . 5543 1 21 . 1 1 8 8 GLN HB2 H 1 2.00 0.01 . 2 . . . . . . . . 5543 1 22 . 1 1 8 8 GLN HB3 H 1 2.07 0.01 . 2 . . . . . . . . 5543 1 23 . 1 1 8 8 GLN HG2 H 1 2.34 0.01 . 2 . . . . . . . . 5543 1 24 . 1 1 9 9 ASN H H 1 8.49 0.01 . 1 . . . . . . . . 5543 1 25 . 1 1 9 9 ASN HA H 1 4.64 0.01 . 1 . . . . . . . . 5543 1 26 . 1 1 9 9 ASN HB2 H 1 2.90 0.01 . 2 . . . . . . . . 5543 1 27 . 1 1 9 9 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5543 1 28 . 1 1 10 10 ARG H H 1 8.22 0.01 . 1 . . . . . . . . 5543 1 29 . 1 1 10 10 ARG HA H 1 4.25 0.01 . 1 . . . . . . . . 5543 1 30 . 1 1 12 12 MET H H 1 8.14 0.01 . 1 . . . . . . . . 5543 1 31 . 1 1 12 12 MET HA H 1 4.4 0.01 . 1 . . . . . . . . 5543 1 32 . 1 1 12 12 MET HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5543 1 33 . 1 1 12 12 MET HG2 H 1 2.49 0.01 . 2 . . . . . . . . 5543 1 34 . 1 1 12 12 MET HG3 H 1 2.44 0.01 . 2 . . . . . . . . 5543 1 35 . 1 1 13 13 LYS H H 1 8.07 0.01 . 1 . . . . . . . . 5543 1 36 . 1 1 13 13 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 5543 1 37 . 1 1 14 14 PHE H H 1 8.13 0.01 . 1 . . . . . . . . 5543 1 38 . 1 1 14 14 PHE HA H 1 4.74 0.01 . 1 . . . . . . . . 5543 1 39 . 1 1 14 14 PHE HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5543 1 40 . 1 1 14 14 PHE HB3 H 1 3 0.01 . 2 . . . . . . . . 5543 1 41 . 1 1 15 15 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 5543 1 42 . 1 1 15 15 LYS HA H 1 4.37 0.01 . 1 . . . . . . . . 5543 1 43 . 1 1 16 16 LYS H H 1 7.88 0.01 . 1 . . . . . . . . 5543 1 44 . 1 1 16 16 LYS HA H 1 4.15 0.01 . 1 . . . . . . . . 5543 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_shifts_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_set_2 _Assigned_chem_shift_list.Entry_ID 5543 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_2 _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 NOESY 2 $sample_2 . 5543 2 2 TOCSY 2 $sample_2 . 5543 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 . 1 1 1 1 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . 5543 2 2 . 1 1 2 2 GLN H H 1 8.54 0.01 . 1 . . . . . . . . 5543 2 3 . 1 1 2 2 GLN HA H 1 4.66 0.01 . 1 . . . . . . . . 5543 2 4 . 1 1 2 2 GLN HB2 H 1 2.03 0.01 . 2 . . . . . . . . 5543 2 5 . 1 1 2 2 GLN HB3 H 1 2.17 0.01 . 2 . . . . . . . . 5543 2 6 . 1 1 2 2 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 5543 2 7 . 1 1 3 3 ILE H H 1 8.01 0.01 . 1 . . . . . . . . 5543 2 8 . 1 1 3 3 ILE HA H 1 3.92 0.01 . 1 . . . . . . . . 5543 2 9 . 1 1 3 3 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 5543 2 10 . 1 1 3 3 ILE HG12 H 1 1.26 0.01 . 2 . . . . . . . . 5543 2 11 . 1 1 3 3 ILE HG21 H 1 1.62 0.01 . 1 . . . . . . . . 5543 2 12 . 1 1 3 3 ILE HG22 H 1 1.62 0.01 . 1 . . . . . . . . 5543 2 13 . 1 1 3 3 ILE HG23 H 1 1.62 0.01 . 1 . . . . . . . . 5543 2 14 . 1 1 3 3 ILE HD11 H 1 1 0.01 . 1 . . . . . . . . 5543 2 15 . 1 1 3 3 ILE HD12 H 1 1 0.01 . 1 . . . . . . . . 5543 2 16 . 1 1 3 3 ILE HD13 H 1 1 0.01 . 1 . . . . . . . . 5543 2 17 . 1 1 4 4 LYS H H 1 8 0.01 . 1 . . . . . . . . 5543 2 18 . 1 1 4 4 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 5543 2 19 . 1 1 4 4 LYS HB2 H 1 1.89 0.01 . 2 . . . . . . . . 5543 2 20 . 1 1 5 5 ILE H H 1 7.35 0.01 . 1 . . . . . . . . 5543 2 21 . 1 1 5 5 ILE HA H 1 3.85 0.01 . 1 . . . . . . . . 5543 2 22 . 1 1 5 5 ILE HB H 1 1.88 0.01 . 2 . . . . . . . . 5543 2 23 . 1 1 5 5 ILE HD11 H 1 0.85 0.01 . 1 . . . . . . . . 5543 2 24 . 1 1 5 5 ILE HD12 H 1 0.85 0.01 . 1 . . . . . . . . 5543 2 25 . 1 1 5 5 ILE HD13 H 1 0.85 0.01 . 1 . . . . . . . . 5543 2 26 . 1 1 6 6 PHE H H 1 7.74 0.01 . 1 . . . . . . . . 5543 2 27 . 1 1 6 6 PHE HA H 1 4.3 0.01 . 1 . . . . . . . . 5543 2 28 . 1 1 6 6 PHE HB2 H 1 3.09 0.01 . 2 . . . . . . . . 5543 2 29 . 1 1 7 7 PHE H H 1 7.84 0.01 . 1 . . . . . . . . 5543 2 30 . 1 1 7 7 PHE HA H 1 4.2 0.01 . 1 . . . . . . . . 5543 2 31 . 1 1 7 7 PHE HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5543 2 32 . 1 1 7 7 PHE HB3 H 1 3.1 0.01 . 2 . . . . . . . . 5543 2 33 . 1 1 8 8 GLN H H 1 8.23 0.01 . 1 . . . . . . . . 5543 2 34 . 1 1 8 8 GLN HA H 1 4.07 0.01 . 1 . . . . . . . . 5543 2 35 . 1 1 8 8 GLN HB2 H 1 2.16 0.01 . 2 . . . . . . . . 5543 2 36 . 1 1 9 9 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 5543 2 37 . 1 1 9 9 ASN HA H 1 4.61 0.01 . 1 . . . . . . . . 5543 2 38 . 1 1 9 9 ASN HB2 H 1 2.81 0.01 . 2 . . . . . . . . 5543 2 39 . 1 1 9 9 ASN HB3 H 1 2.74 0.01 . 2 . . . . . . . . 5543 2 40 . 1 1 10 10 ARG H H 1 7.6 0.01 . 1 . . . . . . . . 5543 2 41 . 1 1 10 10 ARG HA H 1 4.21 0.01 . 1 . . . . . . . . 5543 2 42 . 1 1 10 10 ARG HB2 H 1 1.82 0.01 . 2 . . . . . . . . 5543 2 43 . 1 1 10 10 ARG HB3 H 1 1.7 0.01 . 2 . . . . . . . . 5543 2 44 . 1 1 11 11 ARG H H 1 7.7 0.01 . 1 . . . . . . . . 5543 2 45 . 1 1 11 11 ARG HA H 1 4.2 0.01 . 1 . . . . . . . . 5543 2 46 . 1 1 11 11 ARG HB2 H 1 1.67 0.01 . 2 . . . . . . . . 5543 2 47 . 1 1 11 11 ARG HG2 H 1 1.28 0.01 . 2 . . . . . . . . 5543 2 48 . 1 1 12 12 MET H H 1 8.02 0.01 . 1 . . . . . . . . 5543 2 49 . 1 1 12 12 MET HA H 1 4.1 0.01 . 1 . . . . . . . . 5543 2 50 . 1 1 12 12 MET HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5543 2 51 . 1 1 13 13 LYS H H 1 7.8 0.01 . 1 . . . . . . . . 5543 2 52 . 1 1 13 13 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 5543 2 53 . 1 1 13 13 LYS HB2 H 1 2.01 0.01 . 2 . . . . . . . . 5543 2 54 . 1 1 13 13 LYS HG2 H 1 2.54 0.01 . 2 . . . . . . . . 5543 2 55 . 1 1 14 14 PHE H H 1 7.69 0.01 . 1 . . . . . . . . 5543 2 56 . 1 1 14 14 PHE HA H 1 4.57 0.01 . 1 . . . . . . . . 5543 2 57 . 1 1 14 14 PHE HB2 H 1 3.2 0.01 . 2 . . . . . . . . 5543 2 58 . 1 1 14 14 PHE HB3 H 1 3 0.01 . 2 . . . . . . . . 5543 2 59 . 1 1 15 15 LYS H H 1 7.73 0.01 . 1 . . . . . . . . 5543 2 60 . 1 1 15 15 LYS HA H 1 4.3 0.01 . 1 . . . . . . . . 5543 2 61 . 1 1 15 15 LYS HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5543 2 62 . 1 1 15 15 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 5543 2 63 . 1 1 16 16 LYS H H 1 7.77 0.01 . 1 . . . . . . . . 5543 2 64 . 1 1 16 16 LYS HA H 1 4.28 0.01 . 1 . . . . . . . . 5543 2 65 . 1 1 16 16 LYS HB2 H 1 1.84 0.01 . 1 . . . . . . . . 5543 2 66 . 1 1 16 16 LYS HG2 H 1 1.46 0.01 . 1 . . . . . . . . 5543 2 stop_ save_