################################### # 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 34284 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _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' . . . 34284 1 2 '2D 1H-1H NOESY' . . . 34284 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 1 1 GLY HA2 H 1 4.115 0.020 . . . . . . A 1 GLY HA2 . 34284 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.115 0.020 . . . . . . A 1 GLY HA3 . 34284 1 3 . 1 . 1 2 2 LEU H H 1 8.722 0.020 . . . . . . A 2 LEU H . 34284 1 4 . 1 . 1 2 2 LEU HA H 1 4.046 0.020 . . . . . . A 2 LEU HA . 34284 1 5 . 1 . 1 2 2 LEU HB2 H 1 1.676 0.020 . . . . . . A 2 LEU HB2 . 34284 1 6 . 1 . 1 2 2 LEU HB3 H 1 1.676 0.020 . . . . . . A 2 LEU HB3 . 34284 1 7 . 1 . 1 2 2 LEU HG H 1 1.586 0.020 . . . . . . A 2 LEU HG . 34284 1 8 . 1 . 1 2 2 LEU HD11 H 1 0.928 0.020 . . . . . . A 2 LEU HD11 . 34284 1 9 . 1 . 1 2 2 LEU HD12 H 1 0.928 0.020 . . . . . . A 2 LEU HD12 . 34284 1 10 . 1 . 1 2 2 LEU HD13 H 1 0.928 0.020 . . . . . . A 2 LEU HD13 . 34284 1 11 . 1 . 1 2 2 LEU HD21 H 1 0.872 0.020 . . . . . . A 2 LEU HD21 . 34284 1 12 . 1 . 1 2 2 LEU HD22 H 1 0.872 0.020 . . . . . . A 2 LEU HD22 . 34284 1 13 . 1 . 1 2 2 LEU HD23 H 1 0.872 0.020 . . . . . . A 2 LEU HD23 . 34284 1 14 . 1 . 1 3 3 PHE H H 1 8.510 0.020 . . . . . . A 3 PHE H . 34284 1 15 . 1 . 1 3 3 PHE HA H 1 4.313 0.020 . . . . . . A 3 PHE HA . 34284 1 16 . 1 . 1 3 3 PHE HB2 H 1 3.218 0.020 . . . . . . A 3 PHE HB2 . 34284 1 17 . 1 . 1 3 3 PHE HB3 H 1 3.162 0.020 . . . . . . A 3 PHE HB3 . 34284 1 18 . 1 . 1 3 3 PHE HD1 H 1 7.214 0.020 . . . . . . A 3 PHE HD1 . 34284 1 19 . 1 . 1 3 3 PHE HD2 H 1 7.214 0.020 . . . . . . A 3 PHE HD2 . 34284 1 20 . 1 . 1 4 4 ASP H H 1 7.680 0.020 . . . . . . A 4 ASP H . 34284 1 21 . 1 . 1 4 4 ASP HA H 1 4.292 0.020 . . . . . . A 4 ASP HA . 34284 1 22 . 1 . 1 4 4 ASP HB2 H 1 2.771 0.020 . . . . . . A 4 ASP HB2 . 34284 1 23 . 1 . 1 4 4 ASP HB3 H 1 2.893 0.020 . . . . . . A 4 ASP HB3 . 34284 1 24 . 1 . 1 5 5 ILE H H 1 7.661 0.020 . . . . . . A 5 ILE H . 34284 1 25 . 1 . 1 5 5 ILE HA H 1 3.766 0.020 . . . . . . A 5 ILE HA . 34284 1 26 . 1 . 1 5 5 ILE HB H 1 2.113 0.020 . . . . . . A 5 ILE HB . 34284 1 27 . 1 . 1 5 5 ILE HG12 H 1 1.269 0.020 . . . . . . A 5 ILE HG12 . 34284 1 28 . 1 . 1 5 5 ILE HG13 H 1 1.736 0.020 . . . . . . A 5 ILE HG13 . 34284 1 29 . 1 . 1 5 5 ILE HG21 H 1 0.916 0.020 . . . . . . A 5 ILE HG21 . 34284 1 30 . 1 . 1 5 5 ILE HG22 H 1 0.916 0.020 . . . . . . A 5 ILE HG22 . 34284 1 31 . 1 . 1 5 5 ILE HG23 H 1 0.916 0.020 . . . . . . A 5 ILE HG23 . 34284 1 32 . 1 . 1 5 5 ILE HD11 H 1 0.883 0.020 . . . . . . A 5 ILE HD11 . 34284 1 33 . 1 . 1 5 5 ILE HD12 H 1 0.883 0.020 . . . . . . A 5 ILE HD12 . 34284 1 34 . 1 . 1 5 5 ILE HD13 H 1 0.883 0.020 . . . . . . A 5 ILE HD13 . 34284 1 35 . 1 . 1 6 6 VAL H H 1 8.002 0.020 . . . . . . A 6 VAL H . 34284 1 36 . 1 . 1 6 6 VAL HA H 1 3.487 0.020 . . . . . . A 6 VAL HA . 34284 1 37 . 1 . 1 6 6 VAL HB H 1 2.186 0.020 . . . . . . A 6 VAL HB . 34284 1 38 . 1 . 1 6 6 VAL HG11 H 1 1.050 0.020 . . . . . . A 6 VAL HG11 . 34284 1 39 . 1 . 1 6 6 VAL HG12 H 1 1.050 0.020 . . . . . . A 6 VAL HG12 . 34284 1 40 . 1 . 1 6 6 VAL HG13 H 1 1.050 0.020 . . . . . . A 6 VAL HG13 . 34284 1 41 . 1 . 1 6 6 VAL HG21 H 1 0.922 0.020 . . . . . . A 6 VAL HG21 . 34284 1 42 . 1 . 1 6 6 VAL HG22 H 1 0.922 0.020 . . . . . . A 6 VAL HG22 . 34284 1 43 . 1 . 1 6 6 VAL HG23 H 1 0.922 0.020 . . . . . . A 6 VAL HG23 . 34284 1 44 . 1 . 1 7 7 LYS H H 1 7.962 0.020 . . . . . . A 7 LYS H . 34284 1 45 . 1 . 1 7 7 LYS HA H 1 3.799 0.020 . . . . . . A 7 LYS HA . 34284 1 46 . 1 . 1 7 7 LYS HB2 H 1 1.609 0.020 . . . . . . A 7 LYS HB2 . 34284 1 47 . 1 . 1 7 7 LYS HB3 H 1 1.766 0.020 . . . . . . A 7 LYS HB3 . 34284 1 48 . 1 . 1 7 7 LYS HG2 H 1 1.285 0.020 . . . . . . A 7 LYS HG2 . 34284 1 49 . 1 . 1 7 7 LYS HG3 H 1 1.285 0.020 . . . . . . A 7 LYS HG3 . 34284 1 50 . 1 . 1 7 7 LYS HD2 H 1 1.419 0.020 . . . . . . A 7 LYS HD2 . 34284 1 51 . 1 . 1 7 7 LYS HD3 H 1 1.419 0.020 . . . . . . A 7 LYS HD3 . 34284 1 52 . 1 . 1 7 7 LYS HE2 H 1 2.798 0.020 . . . . . . A 7 LYS HE2 . 34284 1 53 . 1 . 1 7 7 LYS HE3 H 1 2.798 0.020 . . . . . . A 7 LYS HE3 . 34284 1 54 . 1 . 1 8 8 LYS H H 1 7.606 0.020 . . . . . . A 8 LYS H . 34284 1 55 . 1 . 1 8 8 LYS HA H 1 4.067 0.020 . . . . . . A 8 LYS HA . 34284 1 56 . 1 . 1 8 8 LYS HB2 H 1 2.011 0.020 . . . . . . A 8 LYS HB2 . 34284 1 57 . 1 . 1 8 8 LYS HB3 H 1 2.011 0.020 . . . . . . A 8 LYS HB3 . 34284 1 58 . 1 . 1 8 8 LYS HG2 H 1 1.452 0.020 . . . . . . A 8 LYS HG2 . 34284 1 59 . 1 . 1 8 8 LYS HG3 H 1 1.452 0.020 . . . . . . A 8 LYS HG3 . 34284 1 60 . 1 . 1 8 8 LYS HD2 H 1 1.683 0.020 . . . . . . A 8 LYS HD2 . 34284 1 61 . 1 . 1 8 8 LYS HD3 H 1 1.683 0.020 . . . . . . A 8 LYS HD3 . 34284 1 62 . 1 . 1 8 8 LYS HE2 H 1 2.967 0.020 . . . . . . A 8 LYS HE2 . 34284 1 63 . 1 . 1 8 8 LYS HE3 H 1 2.967 0.020 . . . . . . A 8 LYS HE3 . 34284 1 64 . 1 . 1 8 8 LYS HZ1 H 1 7.416 0.020 . . . . . . A 8 LYS HZ1 . 34284 1 65 . 1 . 1 8 8 LYS HZ2 H 1 7.416 0.020 . . . . . . A 8 LYS HZ2 . 34284 1 66 . 1 . 1 8 8 LYS HZ3 H 1 7.416 0.020 . . . . . . A 8 LYS HZ3 . 34284 1 67 . 1 . 1 9 9 VAL H H 1 8.043 0.020 . . . . . . A 9 VAL H . 34284 1 68 . 1 . 1 9 9 VAL HA H 1 3.698 0.020 . . . . . . A 9 VAL HA . 34284 1 69 . 1 . 1 9 9 VAL HB H 1 2.246 0.020 . . . . . . A 9 VAL HB . 34284 1 70 . 1 . 1 9 9 VAL HG11 H 1 1.083 0.020 . . . . . . A 9 VAL HG11 . 34284 1 71 . 1 . 1 9 9 VAL HG12 H 1 1.083 0.020 . . . . . . A 9 VAL HG12 . 34284 1 72 . 1 . 1 9 9 VAL HG13 H 1 1.083 0.020 . . . . . . A 9 VAL HG13 . 34284 1 73 . 1 . 1 9 9 VAL HG21 H 1 0.983 0.020 . . . . . . A 9 VAL HG21 . 34284 1 74 . 1 . 1 9 9 VAL HG22 H 1 0.983 0.020 . . . . . . A 9 VAL HG22 . 34284 1 75 . 1 . 1 9 9 VAL HG23 H 1 0.983 0.020 . . . . . . A 9 VAL HG23 . 34284 1 76 . 1 . 1 10 10 VAL H H 1 8.315 0.020 . . . . . . A 10 VAL H . 34284 1 77 . 1 . 1 10 10 VAL HA H 1 3.632 0.020 . . . . . . A 10 VAL HA . 34284 1 78 . 1 . 1 10 10 VAL HB H 1 2.112 0.020 . . . . . . A 10 VAL HB . 34284 1 79 . 1 . 1 10 10 VAL HG11 H 1 1.039 0.020 . . . . . . A 10 VAL HG11 . 34284 1 80 . 1 . 1 10 10 VAL HG12 H 1 1.039 0.020 . . . . . . A 10 VAL HG12 . 34284 1 81 . 1 . 1 10 10 VAL HG13 H 1 1.039 0.020 . . . . . . A 10 VAL HG13 . 34284 1 82 . 1 . 1 10 10 VAL HG21 H 1 0.972 0.020 . . . . . . A 10 VAL HG21 . 34284 1 83 . 1 . 1 10 10 VAL HG22 H 1 0.972 0.020 . . . . . . A 10 VAL HG22 . 34284 1 84 . 1 . 1 10 10 VAL HG23 H 1 0.972 0.020 . . . . . . A 10 VAL HG23 . 34284 1 85 . 1 . 1 11 11 GLY H H 1 8.001 0.020 . . . . . . A 11 GLY H . 34284 1 86 . 1 . 1 11 11 GLY HA2 H 1 3.933 0.020 . . . . . . A 11 GLY HA2 . 34284 1 87 . 1 . 1 11 11 GLY HA3 H 1 3.866 0.020 . . . . . . A 11 GLY HA3 . 34284 1 88 . 1 . 1 12 12 ALA H H 1 7.736 0.020 . . . . . . A 12 ALA H . 34284 1 89 . 1 . 1 12 12 ALA HA H 1 4.252 0.020 . . . . . . A 12 ALA HA . 34284 1 90 . 1 . 1 12 12 ALA HB1 H 1 1.375 0.020 . . . . . . A 12 ALA HB1 . 34284 1 91 . 1 . 1 12 12 ALA HB2 H 1 1.375 0.020 . . . . . . A 12 ALA HB2 . 34284 1 92 . 1 . 1 12 12 ALA HB3 H 1 1.375 0.020 . . . . . . A 12 ALA HB3 . 34284 1 93 . 1 . 1 13 13 PHE H H 1 7.918 0.020 . . . . . . A 13 PHE H . 34284 1 94 . 1 . 1 13 13 PHE HA H 1 4.414 0.020 . . . . . . A 13 PHE HA . 34284 1 95 . 1 . 1 13 13 PHE HB2 H 1 3.111 0.020 . . . . . . A 13 PHE HB2 . 34284 1 96 . 1 . 1 13 13 PHE HB3 H 1 3.252 0.020 . . . . . . A 13 PHE HB3 . 34284 1 97 . 1 . 1 14 14 GLY H H 1 8.148 0.020 . . . . . . A 14 GLY H . 34284 1 98 . 1 . 1 14 14 GLY HA2 H 1 3.989 0.020 . . . . . . A 14 GLY HA2 . 34284 1 99 . 1 . 1 14 14 GLY HA3 H 1 3.989 0.020 . . . . . . A 14 GLY HA3 . 34284 1 100 . 1 . 1 15 15 SER H H 1 7.849 0.020 . . . . . . A 15 SER H . 34284 1 101 . 1 . 1 15 15 SER HA H 1 4.543 0.020 . . . . . . A 15 SER HA . 34284 1 102 . 1 . 1 15 15 SER HB2 H 1 3.924 0.020 . . . . . . A 15 SER HB2 . 34284 1 103 . 1 . 1 15 15 SER HB3 H 1 3.924 0.020 . . . . . . A 15 SER HB3 . 34284 1 104 . 1 . 1 16 16 LEU H H 1 7.700 0.020 . . . . . . A 16 LEU H . 34284 1 105 . 1 . 1 16 16 LEU HA H 1 4.303 0.020 . . . . . . A 16 LEU HA . 34284 1 106 . 1 . 1 16 16 LEU HB2 H 1 1.747 0.020 . . . . . . A 16 LEU HB2 . 34284 1 107 . 1 . 1 16 16 LEU HB3 H 1 1.747 0.020 . . . . . . A 16 LEU HB3 . 34284 1 108 . 1 . 1 16 16 LEU HG H 1 1.599 0.020 . . . . . . A 16 LEU HG . 34284 1 109 . 1 . 1 16 16 LEU HD11 H 1 0.900 0.020 . . . . . . A 16 LEU HD11 . 34284 1 110 . 1 . 1 16 16 LEU HD12 H 1 0.900 0.020 . . . . . . A 16 LEU HD12 . 34284 1 111 . 1 . 1 16 16 LEU HD13 H 1 0.900 0.020 . . . . . . A 16 LEU HD13 . 34284 1 112 . 1 . 1 16 16 LEU HD21 H 1 0.861 0.020 . . . . . . A 16 LEU HD21 . 34284 1 113 . 1 . 1 16 16 LEU HD22 H 1 0.861 0.020 . . . . . . A 16 LEU HD22 . 34284 1 114 . 1 . 1 16 16 LEU HD23 H 1 0.861 0.020 . . . . . . A 16 LEU HD23 . 34284 1 stop_ save_