################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20019 _Assigned_chem_shift_list.ID 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 $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 . _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-1H TOCSY' . . . 20019 1 6 '2D 1H-1H NOESY' . . . 20019 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 3 $XEASY . . 20019 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 1 1 ARG HA H 1 4.042 0.003 . 1 . . . . 1 ARG HA . 20019 1 2 . 1 1 1 1 ARG HB2 H 1 1.934 0.003 . 2 . . . . 1 ARG HB2 . 20019 1 3 . 1 1 1 1 ARG HB3 H 1 1.700 0.001 . 2 . . . . 1 ARG HB3 . 20019 1 4 . 1 1 1 1 ARG HD2 H 1 3.240 0.003 . 1 . . . . 1 ARG QD . 20019 1 5 . 1 1 1 1 ARG HD3 H 1 3.240 0.003 . 1 . . . . 1 ARG QD . 20019 1 6 . 1 1 1 1 ARG HG2 H 1 1.665 0.001 . 1 . . . . 1 ARG QG . 20019 1 7 . 1 1 1 1 ARG HG3 H 1 1.665 0.001 . 1 . . . . 1 ARG QG . 20019 1 8 . 1 1 2 2 LYS HA H 1 4.387 0.003 . 1 . . . . 2 LYS HA . 20019 1 9 . 1 1 2 2 LYS HB2 H 1 1.831 0.004 . 2 . . . . 2 LYS HB2 . 20019 1 10 . 1 1 2 2 LYS HB3 H 1 1.723 0.003 . 2 . . . . 2 LYS HB3 . 20019 1 11 . 1 1 2 2 LYS HD2 H 1 1.512 0.003 . 1 . . . . 2 LYS QD . 20019 1 12 . 1 1 2 2 LYS HD3 H 1 1.512 0.003 . 1 . . . . 2 LYS QD . 20019 1 13 . 1 1 2 2 LYS HE2 H 1 3.031 0.002 . 1 . . . . 2 LYS QE . 20019 1 14 . 1 1 2 2 LYS HE3 H 1 3.031 0.002 . 1 . . . . 2 LYS QE . 20019 1 15 . 1 1 2 2 LYS HG2 H 1 1.459 0.003 . 1 . . . . 2 LYS QG . 20019 1 16 . 1 1 2 2 LYS HG3 H 1 1.459 0.003 . 1 . . . . 2 LYS QG . 20019 1 17 . 1 1 3 3 ARG H H 1 8.716 0.003 . 1 . . . . 3 ARG HN . 20019 1 18 . 1 1 3 3 ARG HA H 1 4.374 0.001 . 1 . . . . 3 ARG HA . 20019 1 19 . 1 1 3 3 ARG HB2 H 1 1.786 0.001 . 2 . . . . 3 ARG HB2 . 20019 1 20 . 1 1 3 3 ARG HB3 H 1 1.653 0.001 . 2 . . . . 3 ARG HB3 . 20019 1 21 . 1 1 3 3 ARG HD2 H 1 3.184 0.003 . 1 . . . . 3 ARG QD . 20019 1 22 . 1 1 3 3 ARG HD3 H 1 3.184 0.003 . 1 . . . . 3 ARG QD . 20019 1 23 . 1 1 3 3 ARG HE H 1 7.306 0.001 . 1 . . . . 3 ARG HE . 20019 1 24 . 1 1 3 3 ARG HG2 H 1 1.572 0.002 . 1 . . . . 3 ARG QG . 20019 1 25 . 1 1 3 3 ARG HG3 H 1 1.572 0.002 . 1 . . . . 3 ARG QG . 20019 1 26 . 1 1 4 4 ILE H H 1 8.434 0.003 . 1 . . . . 4 ILE HN . 20019 1 27 . 1 1 4 4 ILE HA H 1 4.198 0.003 . 1 . . . . 4 ILE HA . 20019 1 28 . 1 1 4 4 ILE HB H 1 1.831 0.003 . 1 . . . . 4 ILE HB . 20019 1 29 . 1 1 4 4 ILE HD11 H 1 0.877 0.003 . 1 . . . . 4 ILE QD1 . 20019 1 30 . 1 1 4 4 ILE HD12 H 1 0.877 0.003 . 1 . . . . 4 ILE QD1 . 20019 1 31 . 1 1 4 4 ILE HD13 H 1 0.877 0.003 . 1 . . . . 4 ILE QD1 . 20019 1 32 . 1 1 4 4 ILE HG12 H 1 1.459 0.003 . 1 . . . . 4 ILE QG1 . 20019 1 33 . 1 1 4 4 ILE HG13 H 1 1.459 0.003 . 1 . . . . 4 ILE QG1 . 20019 1 34 . 1 1 4 4 ILE HG21 H 1 1.190 0.003 . 1 . . . . 4 ILE QG2 . 20019 1 35 . 1 1 4 4 ILE HG22 H 1 1.190 0.003 . 1 . . . . 4 ILE QG2 . 20019 1 36 . 1 1 4 4 ILE HG23 H 1 1.190 0.003 . 1 . . . . 4 ILE QG2 . 20019 1 37 . 1 1 5 5 HIS H H 1 8.694 0.001 . 1 . . . . 5 HIS HN . 20019 1 38 . 1 1 5 5 HIS HA H 1 4.702 0.003 . 1 . . . . 5 HIS HA . 20019 1 39 . 1 1 5 5 HIS HB2 H 1 3.113 0.001 . 2 . . . . 5 HIS HB2 . 20019 1 40 . 1 1 5 5 HIS HB3 H 1 3.048 0.003 . 2 . . . . 5 HIS HB3 . 20019 1 41 . 1 1 5 5 HIS HD2 H 1 7.034 0.001 . 1 . . . . 5 HIS HD2 . 20019 1 42 . 1 1 5 5 HIS HE1 H 1 7.977 0.003 . 1 . . . . 5 HIS HE1 . 20019 1 43 . 1 1 6 6 ILE H H 1 8.309 0.003 . 1 . . . . 6 ILE HN . 20019 1 44 . 1 1 6 6 ILE HA H 1 4.231 0.003 . 1 . . . . 6 ILE HA . 20019 1 45 . 1 1 6 6 ILE HB H 1 1.843 0.003 . 1 . . . . 6 ILE HB . 20019 1 46 . 1 1 6 6 ILE HD11 H 1 0.860 0.003 . 1 . . . . 6 ILE QD1 . 20019 1 47 . 1 1 6 6 ILE HD12 H 1 0.860 0.003 . 1 . . . . 6 ILE QD1 . 20019 1 48 . 1 1 6 6 ILE HD13 H 1 0.860 0.003 . 1 . . . . 6 ILE QD1 . 20019 1 49 . 1 1 6 6 ILE HG12 H 1 1.456 0.002 . 1 . . . . 6 ILE HG1 . 20019 1 50 . 1 1 6 6 ILE HG13 H 1 1.456 0.002 . 1 . . . . 6 ILE HG1 . 20019 1 51 . 1 1 6 6 ILE HG21 H 1 0.917 0.001 . 1 . . . . 6 ILE QG2 . 20019 1 52 . 1 1 6 6 ILE HG22 H 1 0.917 0.001 . 1 . . . . 6 ILE QG2 . 20019 1 53 . 1 1 6 6 ILE HG23 H 1 0.917 0.001 . 1 . . . . 6 ILE QG2 . 20019 1 54 . 1 1 7 7 GLY H H 1 8.422 0.002 . 1 . . . . 7 GLY HN . 20019 1 55 . 1 1 7 7 GLY HA2 H 1 4.136 0.003 . 1 . . . . 7 GLY QA . 20019 1 56 . 1 1 7 7 GLY HA3 H 1 4.136 0.003 . 1 . . . . 7 GLY QA . 20019 1 57 . 1 1 8 8 PRO HA H 1 4.506 0.003 . 1 . . . . 8 PRO HA . 20019 1 58 . 1 1 8 8 PRO HB2 H 1 2.319 0.001 . 2 . . . . 8 PRO HB2 . 20019 1 59 . 1 1 8 8 PRO HB3 H 1 2.069 0.001 . 2 . . . . 8 PRO HB3 . 20019 1 60 . 1 1 8 8 PRO HD2 H 1 3.711 0.003 . 2 . . . . 8 PRO HD2 . 20019 1 61 . 1 1 8 8 PRO HD3 H 1 3.667 0.003 . 2 . . . . 8 PRO HD3 . 20019 1 62 . 1 1 8 8 PRO HG2 H 1 2.029 0.003 . 1 . . . . 8 PRO QG . 20019 1 63 . 1 1 8 8 PRO HG3 H 1 2.029 0.003 . 1 . . . . 8 PRO QG . 20019 1 64 . 1 1 9 9 GLY H H 1 8.714 0.003 . 1 . . . . 9 GLY HN . 20019 1 65 . 1 1 9 9 GLY HA2 H 1 3.974 0.001 . 1 . . . . 9 GLY QA . 20019 1 66 . 1 1 9 9 GLY HA3 H 1 3.974 0.001 . 1 . . . . 9 GLY QA . 20019 1 67 . 1 1 10 10 ARG H H 1 8.212 0.001 . 1 . . . . 10 ARG HN . 20019 1 68 . 1 1 10 10 ARG HA H 1 4.260 0.003 . 1 . . . . 10 ARG HA . 20019 1 69 . 1 1 10 10 ARG HB2 H 1 1.779 0.003 . 2 . . . . 10 ARG HB2 . 20019 1 70 . 1 1 10 10 ARG HB3 H 1 1.683 0.003 . 2 . . . . 10 ARG HB3 . 20019 1 71 . 1 1 10 10 ARG HD2 H 1 3.128 0.003 . 1 . . . . 10 ARG QD . 20019 1 72 . 1 1 10 10 ARG HD3 H 1 3.128 0.003 . 1 . . . . 10 ARG QD . 20019 1 73 . 1 1 10 10 ARG HE H 1 7.225 0.002 . 1 . . . . 10 ARG HE . 20019 1 74 . 1 1 10 10 ARG HG2 H 1 1.533 0.003 . 1 . . . . 10 ARG QG . 20019 1 75 . 1 1 10 10 ARG HG3 H 1 1.533 0.003 . 1 . . . . 10 ARG QG . 20019 1 76 . 1 1 11 11 ALA H H 1 8.384 0.001 . 1 . . . . 11 ALA HN . 20019 1 77 . 1 1 11 11 ALA HA H 1 4.260 0.005 . 1 . . . . 11 ALA HA . 20019 1 78 . 1 1 11 11 ALA HB1 H 1 1.268 0.002 . 1 . . . . 11 ALA QB . 20019 1 79 . 1 1 11 11 ALA HB2 H 1 1.268 0.002 . 1 . . . . 11 ALA QB . 20019 1 80 . 1 1 11 11 ALA HB3 H 1 1.268 0.002 . 1 . . . . 11 ALA QB . 20019 1 81 . 1 1 12 12 PHE H H 1 8.194 0.001 . 1 . . . . 12 PHE HN . 20019 1 82 . 1 1 12 12 PHE HA H 1 4.618 0.002 . 1 . . . . 12 PHE HA . 20019 1 83 . 1 1 12 12 PHE HB2 H 1 3.127 0.003 . 2 . . . . 12 PHE HB2 . 20019 1 84 . 1 1 12 12 PHE HB3 H 1 2.946 0.003 . 2 . . . . 12 PHE HB3 . 20019 1 85 . 1 1 12 12 PHE HD1 H 1 7.223 0.003 . 1 . . . . 12 PHE QD . 20019 1 86 . 1 1 12 12 PHE HD2 H 1 7.223 0.003 . 1 . . . . 12 PHE QD . 20019 1 87 . 1 1 12 12 PHE HE1 H 1 7.342 0.003 . 1 . . . . 12 PHE QE . 20019 1 88 . 1 1 12 12 PHE HE2 H 1 7.342 0.003 . 1 . . . . 12 PHE QE . 20019 1 89 . 1 1 13 13 TYR H H 1 7.815 0.003 . 1 . . . . 13 TYR HN . 20019 1 90 . 1 1 13 13 TYR HA H 1 4.371 0.003 . 1 . . . . 13 TYR HA . 20019 1 91 . 1 1 13 13 TYR HB2 H 1 3.099 0.003 . 2 . . . . 13 TYR HB2 . 20019 1 92 . 1 1 13 13 TYR HB3 H 1 2.896 0.003 . 2 . . . . 13 TYR HB3 . 20019 1 93 . 1 1 13 13 TYR HD1 H 1 7.105 0.003 . 1 . . . . 13 TYR QD . 20019 1 94 . 1 1 13 13 TYR HD2 H 1 7.105 0.003 . 1 . . . . 13 TYR QD . 20019 1 95 . 1 1 13 13 TYR HE1 H 1 6.821 0.002 . 1 . . . . 13 TYR QE . 20019 1 96 . 1 1 13 13 TYR HE2 H 1 6.821 0.002 . 1 . . . . 13 TYR QE . 20019 1 stop_ save_