################################### # 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 5502 _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' 1 $sample_1 . 5502 1 2 '2D TOCSY' 1 $sample_1 . 5502 1 3 13C-HSQC 1 $sample_1 . 5502 1 4 'Diffusion experiment' 1 $sample_1 . 5502 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 ILE HA H 1 4.029 0.002 . 1 . . . . . . . . . 5502 1 2 . 1 1 1 1 ILE HB H 1 2.025 0.002 . 1 . . . . . . . . . 5502 1 3 . 1 1 1 1 ILE HG12 H 1 1.488 0.002 . 2 . . . . . . . . . 5502 1 4 . 1 1 1 1 ILE HG13 H 1 1.236 0.002 . 2 . . . . . . . . . 5502 1 5 . 1 1 1 1 ILE HD11 H 1 0.937 0.002 . 1 . . . . . . . . . 5502 1 6 . 1 1 1 1 ILE HD12 H 1 0.937 0.002 . 1 . . . . . . . . . 5502 1 7 . 1 1 1 1 ILE HD13 H 1 0.937 0.002 . 1 . . . . . . . . . 5502 1 8 . 1 1 1 1 ILE HG21 H 1 1.019 0.002 . 1 . . . . . . . . . 5502 1 9 . 1 1 1 1 ILE HG22 H 1 1.019 0.002 . 1 . . . . . . . . . 5502 1 10 . 1 1 1 1 ILE HG23 H 1 1.019 0.002 . 1 . . . . . . . . . 5502 1 11 . 1 1 2 2 CYS H H 1 8.886 0.002 . 1 . . . . . . . . . 5502 1 12 . 1 1 2 2 CYS HA H 1 5.456 0.002 . 1 . . . . . . . . . 5502 1 13 . 1 1 2 2 CYS HB2 H 1 3.174 0.002 . 2 . . . . . . . . . 5502 1 14 . 1 1 2 2 CYS HB3 H 1 2.656 0.002 . 2 . . . . . . . . . 5502 1 15 . 1 1 3 3 ILE H H 1 8.530 0.002 . 1 . . . . . . . . . 5502 1 16 . 1 1 3 3 ILE HA H 1 4.604 0.002 . 1 . . . . . . . . . 5502 1 17 . 1 1 3 3 ILE HB H 1 1.861 0.002 . 1 . . . . . . . . . 5502 1 18 . 1 1 3 3 ILE HG12 H 1 1.337 0.002 . 2 . . . . . . . . . 5502 1 19 . 1 1 3 3 ILE HG13 H 1 1.121 0.002 . 2 . . . . . . . . . 5502 1 20 . 1 1 3 3 ILE HD11 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 21 . 1 1 3 3 ILE HD12 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 22 . 1 1 3 3 ILE HD13 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 23 . 1 1 3 3 ILE HG21 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 24 . 1 1 3 3 ILE HG22 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 25 . 1 1 3 3 ILE HG23 H 1 0.886 0.002 . 1 . . . . . . . . . 5502 1 26 . 1 1 4 4 PHE H H 1 8.790 0.002 . 1 . . . . . . . . . 5502 1 27 . 1 1 4 4 PHE HA H 1 4.754 0.002 . 1 . . . . . . . . . 5502 1 28 . 1 1 4 4 PHE HB2 H 1 2.998 0.002 . 1 . . . . . . . . . 5502 1 29 . 1 1 4 4 PHE HB3 H 1 2.998 0.002 . 1 . . . . . . . . . 5502 1 30 . 1 1 4 4 PHE HD1 H 1 7.103 0.002 . 1 . . . . . . . . . 5502 1 31 . 1 1 4 4 PHE HE1 H 1 7.271 0.002 . 1 . . . . . . . . . 5502 1 32 . 1 1 4 4 PHE HZ H 1 7.213 0.002 . 1 . . . . . . . . . 5502 1 33 . 1 1 4 4 PHE HE2 H 1 7.271 0.002 . 1 . . . . . . . . . 5502 1 34 . 1 1 4 4 PHE HD2 H 1 7.103 0.002 . 1 . . . . . . . . . 5502 1 35 . 1 1 5 5 CYS H H 1 8.482 0.002 . 1 . . . . . . . . . 5502 1 36 . 1 1 5 5 CYS HA H 1 4.824 0.002 . 1 . . . . . . . . . 5502 1 37 . 1 1 5 5 CYS HB2 H 1 3.057 0.002 . 2 . . . . . . . . . 5502 1 38 . 1 1 5 5 CYS HB3 H 1 3.439 0.002 . 2 . . . . . . . . . 5502 1 39 . 1 1 6 6 CYS H H 1 8.895 0.002 . 1 . . . . . . . . . 5502 1 40 . 1 1 6 6 CYS HA H 1 4.918 0.002 . 1 . . . . . . . . . 5502 1 41 . 1 1 6 6 CYS HB2 H 1 3.008 0.002 . 2 . . . . . . . . . 5502 1 42 . 1 1 6 6 CYS HB3 H 1 2.946 0.002 . 2 . . . . . . . . . 5502 1 43 . 1 1 7 7 GLY H H 1 8.199 0.002 . 1 . . . . . . . . . 5502 1 44 . 1 1 7 7 GLY HA2 H 1 4.051 0.002 . 1 . . . . . . . . . 5502 1 45 . 1 1 7 7 GLY HA3 H 1 4.051 0.002 . 1 . . . . . . . . . 5502 1 46 . 1 1 8 8 CYS H H 1 7.652 0.002 . 1 . . . . . . . . . 5502 1 47 . 1 1 8 8 CYS HA H 1 4.928 0.002 . 1 . . . . . . . . . 5502 1 48 . 1 1 8 8 CYS HB2 H 1 3.388 0.002 . 2 . . . . . . . . . 5502 1 49 . 1 1 8 8 CYS HB3 H 1 3.241 0.002 . 2 . . . . . . . . . 5502 1 50 . 1 1 10 10 HIS H H 1 8.664 0.002 . 1 . . . . . . . . . 5502 1 51 . 1 1 10 10 HIS HA H 1 4.181 0.002 . 1 . . . . . . . . . 5502 1 52 . 1 1 10 10 HIS HB2 H 1 3.274 0.002 . 2 . . . . . . . . . 5502 1 53 . 1 1 10 10 HIS HB3 H 1 3.431 0.002 . 2 . . . . . . . . . 5502 1 54 . 1 1 10 10 HIS HD2 H 1 7.213 0.002 . 1 . . . . . . . . . 5502 1 55 . 1 1 10 10 HIS HE1 H 1 8.591 0.002 . 1 . . . . . . . . . 5502 1 56 . 1 1 11 11 ARG HA H 1 4.575 0.002 . 1 . . . . . . . . . 5502 1 57 . 1 1 11 11 ARG HB2 H 1 1.831 0.002 . 2 . . . . . . . . . 5502 1 58 . 1 1 11 11 ARG HB3 H 1 1.917 0.002 . 2 . . . . . . . . . 5502 1 59 . 1 1 11 11 ARG HG2 H 1 1.630 0.002 . 2 . . . . . . . . . 5502 1 60 . 1 1 11 11 ARG HG3 H 1 1.701 0.002 . 2 . . . . . . . . . 5502 1 61 . 1 1 11 11 ARG HD2 H 1 3.164 0.002 . 1 . . . . . . . . . 5502 1 62 . 1 1 11 11 ARG HD3 H 1 3.164 0.002 . 1 . . . . . . . . . 5502 1 63 . 1 1 11 11 ARG HE H 1 7.111 0.002 . 1 . . . . . . . . . 5502 1 64 . 1 1 12 12 SER H H 1 8.593 0.002 . 1 . . . . . . . . . 5502 1 65 . 1 1 12 12 SER HA H 1 4.310 0.002 . 1 . . . . . . . . . 5502 1 66 . 1 1 12 12 SER HB2 H 1 3.912 0.002 . 1 . . . . . . . . . 5502 1 67 . 1 1 12 12 SER HB3 H 1 3.912 0.002 . 1 . . . . . . . . . 5502 1 68 . 1 1 13 13 LYS H H 1 7.709 0.002 . 1 . . . . . . . . . 5502 1 69 . 1 1 13 13 LYS HA H 1 4.459 0.002 . 1 . . . . . . . . . 5502 1 70 . 1 1 13 13 LYS HB2 H 1 1.898 0.002 . 2 . . . . . . . . . 5502 1 71 . 1 1 13 13 LYS HB3 H 1 1.815 0.002 . 2 . . . . . . . . . 5502 1 72 . 1 1 13 13 LYS HG2 H 1 1.815 0.002 . 2 . . . . . . . . . 5502 1 73 . 1 1 13 13 LYS HG3 H 1 1.441 0.002 . 2 . . . . . . . . . 5502 1 74 . 1 1 13 13 LYS HD2 H 1 1.441 0.002 . 2 . . . . . . . . . 5502 1 75 . 1 1 13 13 LYS HD3 H 1 1.665 0.002 . 2 . . . . . . . . . 5502 1 76 . 1 1 13 13 LYS HE2 H 1 1.665 0.002 . 1 . . . . . . . . . 5502 1 77 . 1 1 13 13 LYS HE3 H 1 1.665 0.002 . 1 . . . . . . . . . 5502 1 78 . 1 1 13 13 LYS HZ1 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 79 . 1 1 13 13 LYS HZ2 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 80 . 1 1 13 13 LYS HZ3 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 81 . 1 1 14 14 CYS H H 1 8.693 0.002 . 1 . . . . . . . . . 5502 1 82 . 1 1 14 14 CYS HA H 1 5.164 0.002 . 1 . . . . . . . . . 5502 1 83 . 1 1 14 14 CYS HB2 H 1 3.172 0.002 . 2 . . . . . . . . . 5502 1 84 . 1 1 14 14 CYS HB3 H 1 2.742 0.002 . 2 . . . . . . . . . 5502 1 85 . 1 1 15 15 GLY H H 1 8.166 0.002 . 1 . . . . . . . . . 5502 1 86 . 1 1 15 15 GLY HA2 H 1 4.047 0.002 . 2 . . . . . . . . . 5502 1 87 . 1 1 15 15 GLY HA3 H 1 3.864 0.002 . 2 . . . . . . . . . 5502 1 88 . 1 1 16 16 MET H H 1 8.700 0.002 . 1 . . . . . . . . . 5502 1 89 . 1 1 16 16 MET HA H 1 4.933 0.002 . 1 . . . . . . . . . 5502 1 90 . 1 1 16 16 MET HB2 H 1 2.097 0.002 . 2 . . . . . . . . . 5502 1 91 . 1 1 16 16 MET HB3 H 1 1.840 0.002 . 2 . . . . . . . . . 5502 1 92 . 1 1 16 16 MET HG2 H 1 2.659 0.002 . 1 . . . . . . . . . 5502 1 93 . 1 1 16 16 MET HG3 H 1 2.659 0.002 . 1 . . . . . . . . . 5502 1 94 . 1 1 16 16 MET HE1 H 1 1.990 0.002 . 1 . . . . . . . . . 5502 1 95 . 1 1 16 16 MET HE2 H 1 1.990 0.002 . 1 . . . . . . . . . 5502 1 96 . 1 1 16 16 MET HE3 H 1 1.990 0.002 . 1 . . . . . . . . . 5502 1 97 . 1 1 17 17 CYS H H 1 9.680 0.002 . 1 . . . . . . . . . 5502 1 98 . 1 1 17 17 CYS HA H 1 5.088 0.002 . 1 . . . . . . . . . 5502 1 99 . 1 1 17 17 CYS HB2 H 1 3.122 0.002 . 2 . . . . . . . . . 5502 1 100 . 1 1 17 17 CYS HB3 H 1 2.994 0.002 . 2 . . . . . . . . . 5502 1 101 . 1 1 18 18 CYS H H 1 9.243 0.002 . 1 . . . . . . . . . 5502 1 102 . 1 1 18 18 CYS HA H 1 5.432 0.002 . 1 . . . . . . . . . 5502 1 103 . 1 1 18 18 CYS HB2 H 1 3.041 0.002 . 1 . . . . . . . . . 5502 1 104 . 1 1 18 18 CYS HB3 H 1 3.041 0.002 . 1 . . . . . . . . . 5502 1 105 . 1 1 19 19 LYS H H 1 8.203 0.002 . 1 . . . . . . . . . 5502 1 106 . 1 1 19 19 LYS HA H 1 4.589 0.002 . 1 . . . . . . . . . 5502 1 107 . 1 1 19 19 LYS HB2 H 1 1.897 0.002 . 2 . . . . . . . . . 5502 1 108 . 1 1 19 19 LYS HB3 H 1 1.804 0.002 . 2 . . . . . . . . . 5502 1 109 . 1 1 19 19 LYS HG2 H 1 1.683 0.002 . 2 . . . . . . . . . 5502 1 110 . 1 1 19 19 LYS HG3 H 1 1.441 0.002 . 2 . . . . . . . . . 5502 1 111 . 1 1 19 19 LYS HD2 H 1 1.804 0.002 . 1 . . . . . . . . . 5502 1 112 . 1 1 19 19 LYS HD3 H 1 1.804 0.002 . 1 . . . . . . . . . 5502 1 113 . 1 1 19 19 LYS HE2 H 1 2.960 0.002 . 1 . . . . . . . . . 5502 1 114 . 1 1 19 19 LYS HE3 H 1 2.960 0.002 . 1 . . . . . . . . . 5502 1 115 . 1 1 19 19 LYS HZ1 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 116 . 1 1 19 19 LYS HZ2 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 117 . 1 1 19 19 LYS HZ3 H 1 7.554 0.002 . 1 . . . . . . . . . 5502 1 118 . 1 1 20 20 THR H H 1 8.194 0.002 . 1 . . . . . . . . . 5502 1 119 . 1 1 20 20 THR HA H 1 4.257 0.002 . 1 . . . . . . . . . 5502 1 120 . 1 1 20 20 THR HB H 1 4.257 0.002 . 1 . . . . . . . . . 5502 1 121 . 1 1 20 20 THR HG21 H 1 1.185 0.002 . 1 . . . . . . . . . 5502 1 122 . 1 1 20 20 THR HG22 H 1 1.185 0.002 . 1 . . . . . . . . . 5502 1 123 . 1 1 20 20 THR HG23 H 1 1.185 0.002 . 1 . . . . . . . . . 5502 1 stop_ save_