################################### # 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 18354 _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 1 '2D DQF-COSY' . . . 18354 1 2 '2D 1H-1H TOCSY' . . . 18354 1 3 '2D 1H-1H NOESY' . . . 18354 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 PHE HA H 1 3.845 0.000 . . . . . A 1 PHE HA . 18354 1 2 . 1 1 1 1 PHE HB2 H 1 2.449 0.000 . . . . . A 1 PHE HB2 . 18354 1 3 . 1 1 1 1 PHE HB3 H 1 2.679 0.000 . . . . . A 1 PHE HB3 . 18354 1 4 . 1 1 1 1 PHE HD1 H 1 6.434 0.000 . . . . . A 1 PHE HD1 . 18354 1 5 . 1 1 1 1 PHE HD2 H 1 6.434 0.000 . . . . . A 1 PHE HD2 . 18354 1 6 . 1 1 1 1 PHE HE1 H 1 6.647 0.000 . . . . . A 1 PHE HE1 . 18354 1 7 . 1 1 1 1 PHE HE2 H 1 6.647 0.000 . . . . . A 1 PHE HE2 . 18354 1 8 . 1 1 2 2 ASN H H 1 7.684 0.003 . . . . . A 2 ASN H . 18354 1 9 . 1 1 2 2 ASN HA H 1 4.529 0.000 . . . . . A 2 ASN HA . 18354 1 10 . 1 1 2 2 ASN HB2 H 1 2.548 0.000 . . . . . A 2 ASN HB2 . 18354 1 11 . 1 1 2 2 ASN HB3 H 1 2.548 0.000 . . . . . A 2 ASN HB3 . 18354 1 12 . 1 1 2 2 ASN HD21 H 1 6.647 0.000 . . . . . A 2 ASN HD21 . 18354 1 13 . 1 1 2 2 ASN HD22 H 1 7.444 0.000 . . . . . A 2 ASN HD22 . 18354 1 14 . 1 1 3 3 TRP H H 1 8.207 0.000 . . . . . A 3 TRP H . 18354 1 15 . 1 1 3 3 TRP HA H 1 4.212 0.000 . . . . . A 3 TRP HA . 18354 1 16 . 1 1 3 3 TRP HB2 H 1 3.263 0.000 . . . . . A 3 TRP HB2 . 18354 1 17 . 1 1 3 3 TRP HB3 H 1 3.263 0.000 . . . . . A 3 TRP HB3 . 18354 1 18 . 1 1 3 3 TRP HD1 H 1 7.337 0.003 . . . . . A 3 TRP HD1 . 18354 1 19 . 1 1 3 3 TRP HE1 H 1 10.080 0.000 . . . . . A 3 TRP HE1 . 18354 1 20 . 1 1 3 3 TRP HE3 H 1 7.470 0.000 . . . . . A 3 TRP HE3 . 18354 1 21 . 1 1 3 3 TRP HZ2 H 1 7.367 0.006 . . . . . A 3 TRP HZ2 . 18354 1 22 . 1 1 3 3 TRP HZ3 H 1 7.043 0.003 . . . . . A 3 TRP HZ3 . 18354 1 23 . 1 1 3 3 TRP HH2 H 1 7.080 0.009 . . . . . A 3 TRP HH2 . 18354 1 24 . 1 1 4 4 ARG H H 1 7.655 0.000 . . . . . A 4 ARG H . 18354 1 25 . 1 1 4 4 ARG HA H 1 3.621 0.001 . . . . . A 4 ARG HA . 18354 1 26 . 1 1 4 4 ARG HB2 H 1 1.336 0.000 . . . . . A 4 ARG HB2 . 18354 1 27 . 1 1 4 4 ARG HB3 H 1 1.529 0.000 . . . . . A 4 ARG HB3 . 18354 1 28 . 1 1 4 4 ARG HG2 H 1 0.843 0.000 . . . . . A 4 ARG HG2 . 18354 1 29 . 1 1 4 4 ARG HG3 H 1 0.887 0.000 . . . . . A 4 ARG HG3 . 18354 1 30 . 1 1 4 4 ARG HD2 H 1 2.862 0.000 . . . . . A 4 ARG HD2 . 18354 1 31 . 1 1 4 4 ARG HD3 H 1 2.862 0.000 . . . . . A 4 ARG HD3 . 18354 1 32 . 1 1 4 4 ARG HE H 1 7.026 0.000 . . . . . A 4 ARG HE . 18354 1 33 . 1 1 5 5 CYS H H 1 7.635 0.000 . . . . . A 5 CYS H . 18354 1 34 . 1 1 5 5 CYS HA H 1 4.057 0.002 . . . . . A 5 CYS HA . 18354 1 35 . 1 1 5 5 CYS HB2 H 1 2.458 0.000 . . . . . A 5 CYS HB2 . 18354 1 36 . 1 1 5 5 CYS HB3 H 1 3.059 0.000 . . . . . A 5 CYS HB3 . 18354 1 37 . 1 1 6 6 CYS H H 1 7.614 0.000 . . . . . A 6 CYS H . 18354 1 38 . 1 1 6 6 CYS HA H 1 4.259 0.005 . . . . . A 6 CYS HA . 18354 1 39 . 1 1 6 6 CYS HB2 H 1 2.729 0.000 . . . . . A 6 CYS HB2 . 18354 1 40 . 1 1 6 6 CYS HB3 H 1 3.295 0.002 . . . . . A 6 CYS HB3 . 18354 1 41 . 1 1 7 7 LEU H H 1 7.636 0.000 . . . . . A 7 LEU H . 18354 1 42 . 1 1 7 7 LEU HA H 1 4.284 0.000 . . . . . A 7 LEU HA . 18354 1 43 . 1 1 7 7 LEU HB2 H 1 1.702 0.000 . . . . . A 7 LEU HB2 . 18354 1 44 . 1 1 7 7 LEU HB3 H 1 1.749 0.000 . . . . . A 7 LEU HB3 . 18354 1 45 . 1 1 7 7 LEU HG H 1 1.596 0.000 . . . . . A 7 LEU HG . 18354 1 46 . 1 1 7 7 LEU HD11 H 1 0.891 0.000 . . . . . A 7 LEU HD11 . 18354 1 47 . 1 1 7 7 LEU HD12 H 1 0.891 0.000 . . . . . A 7 LEU HD12 . 18354 1 48 . 1 1 7 7 LEU HD13 H 1 0.891 0.000 . . . . . A 7 LEU HD13 . 18354 1 49 . 1 1 7 7 LEU HD21 H 1 0.816 0.000 . . . . . A 7 LEU HD21 . 18354 1 50 . 1 1 7 7 LEU HD22 H 1 0.816 0.000 . . . . . A 7 LEU HD22 . 18354 1 51 . 1 1 7 7 LEU HD23 H 1 0.816 0.000 . . . . . A 7 LEU HD23 . 18354 1 52 . 1 1 8 8 ILE H H 1 7.756 0.000 . . . . . A 8 ILE H . 18354 1 53 . 1 1 8 8 ILE HA H 1 4.510 0.000 . . . . . A 8 ILE HA . 18354 1 54 . 1 1 8 8 ILE HB H 1 2.014 0.004 . . . . . A 8 ILE HB . 18354 1 55 . 1 1 8 8 ILE HG12 H 1 1.021 0.000 . . . . . A 8 ILE HG12 . 18354 1 56 . 1 1 8 8 ILE HG13 H 1 1.507 0.000 . . . . . A 8 ILE HG13 . 18354 1 57 . 1 1 8 8 ILE HG21 H 1 0.915 0.007 . . . . . A 8 ILE HG21 . 18354 1 58 . 1 1 8 8 ILE HG22 H 1 0.915 0.007 . . . . . A 8 ILE HG22 . 18354 1 59 . 1 1 8 8 ILE HG23 H 1 0.915 0.007 . . . . . A 8 ILE HG23 . 18354 1 60 . 1 1 8 8 ILE HD11 H 1 0.695 0.001 . . . . . A 8 ILE HD11 . 18354 1 61 . 1 1 8 8 ILE HD12 H 1 0.695 0.001 . . . . . A 8 ILE HD12 . 18354 1 62 . 1 1 8 8 ILE HD13 H 1 0.695 0.001 . . . . . A 8 ILE HD13 . 18354 1 63 . 1 1 9 9 PRO HA H 1 3.959 0.002 . . . . . A 9 PRO HA . 18354 1 64 . 1 1 9 9 PRO HB2 H 1 2.282 0.000 . . . . . A 9 PRO HB2 . 18354 1 65 . 1 1 9 9 PRO HB3 H 1 1.926 0.000 . . . . . A 9 PRO HB3 . 18354 1 66 . 1 1 9 9 PRO HG2 H 1 1.940 0.000 . . . . . A 9 PRO HG2 . 18354 1 67 . 1 1 9 9 PRO HG3 H 1 2.156 0.000 . . . . . A 9 PRO HG3 . 18354 1 68 . 1 1 9 9 PRO HD2 H 1 3.830 0.002 . . . . . A 9 PRO HD2 . 18354 1 69 . 1 1 9 9 PRO HD3 H 1 4.051 0.000 . . . . . A 9 PRO HD3 . 18354 1 70 . 1 1 10 10 ALA H H 1 8.534 0.000 . . . . . A 10 ALA H . 18354 1 71 . 1 1 10 10 ALA HA H 1 3.919 0.000 . . . . . A 10 ALA HA . 18354 1 72 . 1 1 10 10 ALA HB1 H 1 1.276 0.000 . . . . . A 10 ALA HB1 . 18354 1 73 . 1 1 10 10 ALA HB2 H 1 1.276 0.000 . . . . . A 10 ALA HB2 . 18354 1 74 . 1 1 10 10 ALA HB3 H 1 1.276 0.000 . . . . . A 10 ALA HB3 . 18354 1 75 . 1 1 11 11 CYS H H 1 7.321 0.000 . . . . . A 11 CYS H . 18354 1 76 . 1 1 11 11 CYS HA H 1 4.470 0.000 . . . . . A 11 CYS HA . 18354 1 77 . 1 1 11 11 CYS HB2 H 1 3.090 0.000 . . . . . A 11 CYS HB2 . 18354 1 78 . 1 1 11 11 CYS HB3 H 1 4.278 0.000 . . . . . A 11 CYS HB3 . 18354 1 79 . 1 1 12 12 ARG H H 1 8.933 0.000 . . . . . A 12 ARG H . 18354 1 80 . 1 1 12 12 ARG HA H 1 3.851 0.007 . . . . . A 12 ARG HA . 18354 1 81 . 1 1 12 12 ARG HB2 H 1 1.783 0.001 . . . . . A 12 ARG HB2 . 18354 1 82 . 1 1 12 12 ARG HB3 H 1 1.916 0.005 . . . . . A 12 ARG HB3 . 18354 1 83 . 1 1 12 12 ARG HG2 H 1 1.524 0.001 . . . . . A 12 ARG HG2 . 18354 1 84 . 1 1 12 12 ARG HG3 H 1 1.524 0.001 . . . . . A 12 ARG HG3 . 18354 1 85 . 1 1 12 12 ARG HD2 H 1 3.208 0.000 . . . . . A 12 ARG HD2 . 18354 1 86 . 1 1 12 12 ARG HD3 H 1 3.208 0.000 . . . . . A 12 ARG HD3 . 18354 1 87 . 1 1 12 12 ARG HE H 1 7.271 0.000 . . . . . A 12 ARG HE . 18354 1 88 . 1 1 13 13 ARG H H 1 7.755 0.000 . . . . . A 13 ARG H . 18354 1 89 . 1 1 13 13 ARG HA H 1 3.955 0.000 . . . . . A 13 ARG HA . 18354 1 90 . 1 1 13 13 ARG HB2 H 1 1.696 0.000 . . . . . A 13 ARG HB2 . 18354 1 91 . 1 1 13 13 ARG HB3 H 1 1.831 0.000 . . . . . A 13 ARG HB3 . 18354 1 92 . 1 1 13 13 ARG HG2 H 1 1.535 0.000 . . . . . A 13 ARG HG2 . 18354 1 93 . 1 1 13 13 ARG HG3 H 1 1.535 0.000 . . . . . A 13 ARG HG3 . 18354 1 94 . 1 1 13 13 ARG HD2 H 1 3.081 0.000 . . . . . A 13 ARG HD2 . 18354 1 95 . 1 1 13 13 ARG HD3 H 1 3.081 0.000 . . . . . A 13 ARG HD3 . 18354 1 96 . 1 1 13 13 ARG HE H 1 7.093 0.000 . . . . . A 13 ARG HE . 18354 1 97 . 1 1 14 14 ASN H H 1 7.171 0.000 . . . . . A 14 ASN H . 18354 1 98 . 1 1 14 14 ASN HA H 1 4.766 0.007 . . . . . A 14 ASN HA . 18354 1 99 . 1 1 14 14 ASN HB2 H 1 2.578 0.000 . . . . . A 14 ASN HB2 . 18354 1 100 . 1 1 14 14 ASN HB3 H 1 2.578 0.000 . . . . . A 14 ASN HB3 . 18354 1 101 . 1 1 14 14 ASN HD21 H 1 6.793 0.000 . . . . . A 14 ASN HD21 . 18354 1 102 . 1 1 14 14 ASN HD22 H 1 7.443 0.000 . . . . . A 14 ASN HD22 . 18354 1 103 . 1 1 15 15 HIS H H 1 7.815 0.000 . . . . . A 15 HIS H . 18354 1 104 . 1 1 15 15 HIS HA H 1 4.865 0.000 . . . . . A 15 HIS HA . 18354 1 105 . 1 1 15 15 HIS HB2 H 1 2.775 0.000 . . . . . A 15 HIS HB2 . 18354 1 106 . 1 1 15 15 HIS HB3 H 1 3.288 0.000 . . . . . A 15 HIS HB3 . 18354 1 107 . 1 1 15 15 HIS HD2 H 1 7.244 0.000 . . . . . A 15 HIS HD2 . 18354 1 108 . 1 1 15 15 HIS HE1 H 1 8.620 0.000 . . . . . A 15 HIS HE1 . 18354 1 109 . 1 1 16 16 LYS H H 1 8.086 0.001 . . . . . A 16 LYS H . 18354 1 110 . 1 1 16 16 LYS HA H 1 3.777 0.004 . . . . . A 16 LYS HA . 18354 1 111 . 1 1 16 16 LYS HB2 H 1 1.698 0.000 . . . . . A 16 LYS HB2 . 18354 1 112 . 1 1 16 16 LYS HB3 H 1 1.698 0.000 . . . . . A 16 LYS HB3 . 18354 1 113 . 1 1 16 16 LYS HG2 H 1 1.322 0.000 . . . . . A 16 LYS HG2 . 18354 1 114 . 1 1 16 16 LYS HG3 H 1 1.468 0.000 . . . . . A 16 LYS HG3 . 18354 1 115 . 1 1 16 16 LYS HD2 H 1 1.597 0.000 . . . . . A 16 LYS HD2 . 18354 1 116 . 1 1 16 16 LYS HD3 H 1 1.597 0.000 . . . . . A 16 LYS HD3 . 18354 1 117 . 1 1 16 16 LYS HE2 H 1 2.930 0.000 . . . . . A 16 LYS HE2 . 18354 1 118 . 1 1 16 16 LYS HE3 H 1 2.930 0.000 . . . . . A 16 LYS HE3 . 18354 1 119 . 1 1 17 17 LYS H H 1 8.377 0.000 . . . . . A 17 LYS H . 18354 1 120 . 1 1 17 17 LYS HA H 1 3.920 0.000 . . . . . A 17 LYS HA . 18354 1 121 . 1 1 17 17 LYS HB2 H 1 1.557 0.000 . . . . . A 17 LYS HB2 . 18354 1 122 . 1 1 17 17 LYS HB3 H 1 1.643 0.000 . . . . . A 17 LYS HB3 . 18354 1 123 . 1 1 17 17 LYS HG2 H 1 1.125 0.000 . . . . . A 17 LYS HG2 . 18354 1 124 . 1 1 17 17 LYS HG3 H 1 1.188 0.000 . . . . . A 17 LYS HG3 . 18354 1 125 . 1 1 17 17 LYS HD2 H 1 1.486 0.000 . . . . . A 17 LYS HD2 . 18354 1 126 . 1 1 17 17 LYS HD3 H 1 1.486 0.000 . . . . . A 17 LYS HD3 . 18354 1 127 . 1 1 17 17 LYS HE2 H 1 2.796 0.000 . . . . . A 17 LYS HE2 . 18354 1 128 . 1 1 17 17 LYS HE3 H 1 2.796 0.000 . . . . . A 17 LYS HE3 . 18354 1 129 . 1 1 18 18 PHE H H 1 7.704 0.000 . . . . . A 18 PHE H . 18354 1 130 . 1 1 18 18 PHE HA H 1 4.268 0.000 . . . . . A 18 PHE HA . 18354 1 131 . 1 1 18 18 PHE HB2 H 1 2.629 0.000 . . . . . A 18 PHE HB2 . 18354 1 132 . 1 1 18 18 PHE HB3 H 1 2.723 0.000 . . . . . A 18 PHE HB3 . 18354 1 133 . 1 1 18 18 PHE HD1 H 1 6.855 0.000 . . . . . A 18 PHE HD1 . 18354 1 134 . 1 1 18 18 PHE HD2 H 1 6.855 0.000 . . . . . A 18 PHE HD2 . 18354 1 135 . 1 1 18 18 PHE HE1 H 1 7.147 0.000 . . . . . A 18 PHE HE1 . 18354 1 136 . 1 1 18 18 PHE HE2 H 1 7.147 0.000 . . . . . A 18 PHE HE2 . 18354 1 137 . 1 1 18 18 PHE HZ H 1 7.098 0.000 . . . . . A 18 PHE HZ . 18354 1 138 . 1 1 19 19 CYS H H 1 7.833 0.000 . . . . . A 19 CYS H . 18354 1 139 . 1 1 19 19 CYS HA H 1 4.704 0.000 . . . . . A 19 CYS HA . 18354 1 140 . 1 1 19 19 CYS HB2 H 1 2.625 0.003 . . . . . A 19 CYS HB2 . 18354 1 141 . 1 1 19 19 CYS HB3 H 1 3.160 0.004 . . . . . A 19 CYS HB3 . 18354 1 stop_ save_