################################### # 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 20047 _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 _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 1 '2D 1H-1H TOCSY' . . . 20047 1 2 '2D 1H-1H NOESY' . . . 20047 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 ARG H H 1 9.051 0.03 . 1 . . . . 99 ARG HN . 20047 1 2 . 1 1 2 2 ARG HA H 1 4.229 0.03 . 1 . . . . 99 ARG HA . 20047 1 3 . 1 1 2 2 ARG HB2 H 1 1.662 0.03 . 2 . . . . 99 ARG HB1 . 20047 1 4 . 1 1 2 2 ARG HB3 H 1 1.573 0.03 . 2 . . . . 99 ARG HB2 . 20047 1 5 . 1 1 2 2 ARG HD2 H 1 3.040 0.03 . 2 . . . . 99 ARG HD1 . 20047 1 6 . 1 1 2 2 ARG HE H 1 7.477 0.03 . 1 . . . . 99 ARG HE . 20047 1 7 . 1 1 2 2 ARG HG2 H 1 1.572 0.03 . 2 . . . . 99 ARG HG1 . 20047 1 8 . 1 1 2 2 ARG HH12 H 1 6.728 0.03 . 1 . . . . 99 ARG HH12 . 20047 1 9 . 1 1 2 2 ARG HH21 H 1 7.098 0.03 . 1 . . . . 99 ARG HH21 . 20047 1 10 . 1 1 3 3 GLY H H 1 8.582 0.03 . 1 . . . . 100 GLY HN . 20047 1 11 . 1 1 3 3 GLY HA2 H 1 3.951 0.03 . 2 . . . . 100 GLY HA1 . 20047 1 12 . 1 1 3 3 GLY HA3 H 1 4.279 0.03 . 2 . . . . 100 GLY HA2 . 20047 1 13 . 1 1 4 4 TRP H H 1 8.510 0.03 . 1 . . . . 101 TRP HN . 20047 1 14 . 1 1 4 4 TRP HA H 1 4.558 0.03 . 1 . . . . 101 TRP HA . 20047 1 15 . 1 1 4 4 TRP HB2 H 1 3.327 0.03 . 2 . . . . 101 TRP HB1 . 20047 1 16 . 1 1 4 4 TRP HB3 H 1 3.200 0.03 . 2 . . . . 101 TRP HB2 . 20047 1 17 . 1 1 4 4 TRP HD1 H 1 7.299 0.03 . 1 . . . . 101 TRP HD1 . 20047 1 18 . 1 1 4 4 TRP HE1 H 1 10.775 0.03 . 1 . . . . 101 TRP HE1 . 20047 1 19 . 1 1 4 4 TRP HE3 H 1 7.545 0.03 . 1 . . . . 101 TRP HE3 . 20047 1 20 . 1 1 4 4 TRP HH2 H 1 7.068 0.03 . 1 . . . . 101 TRP HH2 . 20047 1 21 . 1 1 4 4 TRP HZ2 H 1 7.469 0.03 . 1 . . . . 101 TRP HZ2 . 20047 1 22 . 1 1 4 4 TRP HZ3 H 1 6.986 0.03 . 1 . . . . 101 TRP HZ3 . 20047 1 23 . 1 1 5 5 GLY H H 1 8.852 0.03 . 1 . . . . 102 GLY HN . 20047 1 24 . 1 1 5 5 GLY HA2 H 1 3.949 0.03 . 2 . . . . 102 GLY HA1 . 20047 1 25 . 1 1 5 5 GLY HA3 H 1 3.844 0.03 . 2 . . . . 102 GLY HA2 . 20047 1 26 . 1 1 6 6 ASN H H 1 9.053 0.03 . 1 . . . . 103 ASN HN . 20047 1 27 . 1 1 6 6 ASN HA H 1 4.247 0.03 . 1 . . . . 103 ASN HA . 20047 1 28 . 1 1 6 6 ASN HB2 H 1 2.831 0.03 . 2 . . . . 103 ASN HB1 . 20047 1 29 . 1 1 6 6 ASN HB3 H 1 2.730 0.03 . 2 . . . . 103 ASN HB2 . 20047 1 30 . 1 1 6 6 ASN HD21 H 1 7.757 0.03 . 2 . . . . 103 ASN HD21 . 20047 1 31 . 1 1 6 6 ASN HD22 H 1 7.037 0.03 . 2 . . . . 103 ASN HD22 . 20047 1 32 . 1 1 7 7 GLY H H 1 8.582 0.03 . 1 . . . . 104 GLY HN . 20047 1 33 . 1 1 7 7 GLY HA2 H 1 3.943 0.03 . 2 . . . . 104 GLY HA1 . 20047 1 34 . 1 1 7 7 GLY HA3 H 1 3.937 0.03 . 2 . . . . 104 GLY HA2 . 20047 1 35 . 1 1 8 8 CYS H H 1 8.354 0.03 . 1 . . . . 105 CYS HN . 20047 1 36 . 1 1 8 8 CYS HA H 1 4.729 0.03 . 1 . . . . 105 CYS HA . 20047 1 37 . 1 1 8 8 CYS HB2 H 1 2.845 0.03 . 2 . . . . 105 CYS HB1 . 20047 1 38 . 1 1 9 9 GLY H H 1 8.789 0.03 . 1 . . . . 106 GLY HN . 20047 1 39 . 1 1 9 9 GLY HA2 H 1 3.865 0.03 . 2 . . . . 106 GLY HA2 . 20047 1 40 . 1 1 10 10 LEU H H 1 7.930 0.03 . 1 . . . . 107 LEU HN . 20047 1 41 . 1 1 10 10 LEU HA H 1 4.027 0.03 . 1 . . . . 107 LEU HA . 20047 1 42 . 1 1 10 10 LEU HB2 H 1 1.397 0.03 . 2 . . . . 107 LEU HB1 . 20047 1 43 . 1 1 10 10 LEU HD11 H 1 0.808 0.03 . 2 . . . . 107 LEU HD11 . 20047 1 44 . 1 1 10 10 LEU HD12 H 1 0.808 0.03 . 2 . . . . 107 LEU HD11 . 20047 1 45 . 1 1 10 10 LEU HD13 H 1 0.808 0.03 . 2 . . . . 107 LEU HD11 . 20047 1 46 . 1 1 10 10 LEU HD21 H 1 0.730 0.03 . 2 . . . . 107 LEU HD21 . 20047 1 47 . 1 1 10 10 LEU HD22 H 1 0.730 0.03 . 2 . . . . 107 LEU HD22 . 20047 1 48 . 1 1 10 10 LEU HD23 H 1 0.730 0.03 . 2 . . . . 107 LEU HD22 . 20047 1 49 . 1 1 10 10 LEU HG H 1 1.122 0.03 . 1 . . . . 107 LEU HG . 20047 1 50 . 1 1 11 11 PHE H H 1 8.098 0.03 . 1 . . . . 108 PHE HN . 20047 1 51 . 1 1 11 11 PHE HA H 1 4.711 0.03 . 1 . . . . 108 PHE HA . 20047 1 52 . 1 1 11 11 PHE HB2 H 1 3.349 0.03 . 2 . . . . 108 PHE HB1 . 20047 1 53 . 1 1 11 11 PHE HB3 H 1 2.932 0.03 . 2 . . . . 108 PHE HB2 . 20047 1 54 . 1 1 11 11 PHE HD1 H 1 7.277 0.03 . 1 . . . . 108 PHE HD1 . 20047 1 55 . 1 1 11 11 PHE HE1 H 1 7.246 0.03 . 1 . . . . 108 PHE HE1 . 20047 1 56 . 1 1 11 11 PHE HZ H 1 7.119 0.03 . 1 . . . . 108 PHE HZ . 20047 1 57 . 1 1 12 12 GLY H H 1 8.282 0.03 . 1 . . . . 109 GLY HN . 20047 1 58 . 1 1 12 12 GLY HA2 H 1 4.019 0.03 . 2 . . . . 109 GLY HA1 . 20047 1 59 . 1 1 12 12 GLY HA3 H 1 3.951 0.03 . 2 . . . . 109 GLY HA2 . 20047 1 60 . 1 1 13 13 LYS H H 1 8.462 0.03 . 1 . . . . 110 LYS HN . 20047 1 61 . 1 1 13 13 LYS HA H 1 4.356 0.03 . 1 . . . . 110 LYS HA . 20047 1 62 . 1 1 13 13 LYS HB2 H 1 1.886 0.03 . 2 . . . . 110 LYS HB1 . 20047 1 63 . 1 1 13 13 LYS HB3 H 1 1.785 0.03 . 2 . . . . 110 LYS HB2 . 20047 1 64 . 1 1 13 13 LYS HD2 H 1 1.731 0.03 . 2 . . . . 110 LYS HD1 . 20047 1 65 . 1 1 13 13 LYS HE2 H 1 2.968 0.03 . 2 . . . . 110 LYS HE1 . 20047 1 66 . 1 1 13 13 LYS HG2 H 1 1.448 0.03 . 2 . . . . 110 LYS HG1 . 20047 1 67 . 1 1 14 14 GLY H H 1 8.662 0.03 . 1 . . . . 111 GLY HN . 20047 1 68 . 1 1 14 14 GLY HA2 H 1 3.951 0.03 . 2 . . . . 111 GLY HA1 . 20047 1 69 . 1 1 14 14 GLY HA3 H 1 3.949 0.03 . 2 . . . . 111 GLY HA2 . 20047 1 70 . 1 1 15 15 GLY H H 1 8.109 0.03 . 1 . . . . 112 GLY HN . 20047 1 71 . 1 1 15 15 GLY HA2 H 1 3.746 0.03 . 2 . . . . 112 GLY HA1 . 20047 1 stop_ save_