################################### # 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 18410 _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 1H-1H NOESY' 1 $sample_1 . 18410 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 18410 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 TYR HA H 1 4.247 0.001 . 1 . . . A 1 TYR HA . 18410 1 2 . 1 1 1 1 TYR HB2 H 1 3.170 0.001 . 2 . . . A 1 TYR QB . 18410 1 3 . 1 1 1 1 TYR HB3 H 1 3.170 0.001 . 2 . . . A 1 TYR QB . 18410 1 4 . 1 1 1 1 TYR HD1 H 1 7.166 0.000 . 3 . . . A 1 TYR HD1 . 18410 1 5 . 1 1 1 1 TYR HE1 H 1 6.902 0.000 . 3 . . . A 1 TYR HE1 . 18410 1 6 . 1 1 2 2 ASN H H 1 8.312 0.001 . 1 . . . A 2 ASN HN . 18410 1 7 . 1 1 2 2 ASN HA H 1 4.803 0.000 . 1 . . . A 2 ASN HA . 18410 1 8 . 1 1 2 2 ASN HB2 H 1 2.856 0.000 . 2 . . . A 2 ASN HB2 . 18410 1 9 . 1 1 2 2 ASN HB3 H 1 2.766 0.000 . 2 . . . A 2 ASN HB3 . 18410 1 10 . 1 1 2 2 ASN HD21 H 1 7.334 0.001 . 2 . . . A 2 ASN HD21 . 18410 1 11 . 1 1 2 2 ASN HD22 H 1 6.582 0.000 . 2 . . . A 2 ASN HD22 . 18410 1 12 . 1 1 3 3 GLY H H 1 7.727 0.000 . 1 . . . . 3 Gly HN . 18410 1 13 . 1 1 3 3 GLY HA2 H 1 3.926 0.001 . 2 . . . . 3 Gly HA2 . 18410 1 14 . 1 1 3 3 GLY HA3 H 1 3.857 0.000 . 2 . . . . 3 Gly HA3 . 18410 1 15 . 1 1 4 4 TYR H H 1 7.625 0.001 . 1 . . . A 4 TYR HN . 18410 1 16 . 1 1 4 4 TYR HA H 1 4.534 0.001 . 1 . . . A 4 TYR HA . 18410 1 17 . 1 1 4 4 TYR HB2 H 1 3.174 0.001 . 2 . . . A 4 TYR HB2 . 18410 1 18 . 1 1 4 4 TYR HB3 H 1 3.081 0.000 . 2 . . . A 4 TYR HB3 . 18410 1 19 . 1 1 4 4 TYR HD1 H 1 7.158 0.000 . 3 . . . A 4 TYR HD1 . 18410 1 20 . 1 1 5 5 LEU H H 1 7.625 0.002 . 1 . . . A 5 LEU HN . 18410 1 21 . 1 1 5 5 LEU HA H 1 4.222 0.002 . 1 . . . A 5 LEU HA . 18410 1 22 . 1 1 5 5 LEU HB2 H 1 1.703 0.000 . 2 . . . A 5 LEU QB . 18410 1 23 . 1 1 5 5 LEU HB3 H 1 1.703 0.000 . 2 . . . A 5 LEU QB . 18410 1 24 . 1 1 5 5 LEU HG H 1 1.660 0.001 . 1 . . . A 5 LEU HG . 18410 1 25 . 1 1 5 5 LEU HD11 H 1 0.975 0.000 . 2 . . . A 5 LEU QD1 . 18410 1 26 . 1 1 5 5 LEU HD12 H 1 0.975 0.000 . 2 . . . A 5 LEU QD1 . 18410 1 27 . 1 1 5 5 LEU HD13 H 1 0.975 0.000 . 2 . . . A 5 LEU QD1 . 18410 1 28 . 1 1 5 5 LEU HD21 H 1 0.925 0.000 . 2 . . . A 5 LEU QD2 . 18410 1 29 . 1 1 5 5 LEU HD22 H 1 0.925 0.000 . 2 . . . A 5 LEU QD2 . 18410 1 30 . 1 1 5 5 LEU HD23 H 1 0.925 0.000 . 2 . . . A 5 LEU QD2 . 18410 1 31 . 1 1 6 6 CYS H H 1 7.651 0.001 . 1 . . . A 6 CYS HN . 18410 1 32 . 1 1 6 6 CYS HA H 1 4.211 0.001 . 1 . . . A 6 CYS HA . 18410 1 33 . 1 1 6 6 CYS HB2 H 1 3.057 0.000 . 2 . . . A 6 CYS QB . 18410 1 34 . 1 1 6 6 CYS HB3 H 1 3.057 0.000 . 2 . . . A 6 CYS QB . 18410 1 35 . 1 1 7 7 ILE H H 1 7.552 0.001 . 1 . . . A 7 ILE HN . 18410 1 36 . 1 1 7 7 ILE HA H 1 3.890 0.000 . 1 . . . A 7 ILE HA . 18410 1 37 . 1 1 7 7 ILE HB H 1 2.022 0.001 . 1 . . . A 7 ILE HB . 18410 1 38 . 1 1 7 7 ILE HG12 H 1 1.697 0.001 . 2 . . . A 7 ILE HG12 . 18410 1 39 . 1 1 7 7 ILE HG13 H 1 1.289 0.001 . 2 . . . A 7 ILE HG13 . 18410 1 40 . 1 1 7 7 ILE HG21 H 1 0.989 0.000 . 1 . . . A 7 ILE QG2 . 18410 1 41 . 1 1 7 7 ILE HG22 H 1 0.989 0.000 . 1 . . . A 7 ILE QG2 . 18410 1 42 . 1 1 7 7 ILE HG23 H 1 0.989 0.000 . 1 . . . A 7 ILE QG2 . 18410 1 43 . 1 1 7 7 ILE HD11 H 1 0.942 0.000 . 1 . . . A 7 ILE QD1 . 18410 1 44 . 1 1 7 7 ILE HD12 H 1 0.942 0.000 . 1 . . . A 7 ILE QD1 . 18410 1 45 . 1 1 7 7 ILE HD13 H 1 0.942 0.000 . 1 . . . A 7 ILE QD1 . 18410 1 46 . 1 1 8 8 ALA H H 1 7.621 0.001 . 1 . . . A 8 ALA HN . 18410 1 47 . 1 1 8 8 ALA HA H 1 4.105 0.000 . 1 . . . A 8 ALA HA . 18410 1 48 . 1 1 8 8 ALA HB1 H 1 1.535 0.000 . 1 . . . A 8 ALA QB . 18410 1 49 . 1 1 8 8 ALA HB2 H 1 1.535 0.000 . 1 . . . A 8 ALA QB . 18410 1 50 . 1 1 8 8 ALA HB3 H 1 1.535 0.000 . 1 . . . A 8 ALA QB . 18410 1 51 . 1 1 9 9 VAL H H 1 8.055 0.001 . 1 . . . A 9 VAL HN . 18410 1 52 . 1 1 9 9 VAL HA H 1 3.777 0.001 . 1 . . . A 9 VAL HA . 18410 1 53 . 1 1 9 9 VAL HB H 1 2.157 0.001 . 1 . . . A 9 VAL HB . 18410 1 54 . 1 1 9 9 VAL HG11 H 1 1.087 0.001 . 2 . . . A 9 VAL QG1 . 18410 1 55 . 1 1 9 9 VAL HG12 H 1 1.087 0.001 . 2 . . . A 9 VAL QG1 . 18410 1 56 . 1 1 9 9 VAL HG13 H 1 1.087 0.001 . 2 . . . A 9 VAL QG1 . 18410 1 57 . 1 1 9 9 VAL HG21 H 1 0.986 0.000 . 2 . . . A 9 VAL QG2 . 18410 1 58 . 1 1 9 9 VAL HG22 H 1 0.986 0.000 . 2 . . . A 9 VAL QG2 . 18410 1 59 . 1 1 9 9 VAL HG23 H 1 0.986 0.000 . 2 . . . A 9 VAL QG2 . 18410 1 60 . 1 1 10 10 ALA H H 1 7.925 0.001 . 1 . . . A 10 ALA HN . 18410 1 61 . 1 1 10 10 ALA HA H 1 4.132 0.000 . 1 . . . A 10 ALA HA . 18410 1 62 . 1 1 10 10 ALA HB1 H 1 1.555 0.000 . 1 . . . A 10 ALA QB . 18410 1 63 . 1 1 10 10 ALA HB2 H 1 1.555 0.000 . 1 . . . A 10 ALA QB . 18410 1 64 . 1 1 10 10 ALA HB3 H 1 1.555 0.000 . 1 . . . A 10 ALA QB . 18410 1 65 . 1 1 11 11 ALA H H 1 8.722 0.001 . 1 . . . A 11 ALA HN . 18410 1 66 . 1 1 11 11 ALA HA H 1 4.241 0.000 . 1 . . . A 11 ALA HA . 18410 1 67 . 1 1 11 11 ALA HB1 H 1 1.531 0.001 . 1 . . . A 11 ALA QB . 18410 1 68 . 1 1 11 11 ALA HB2 H 1 1.531 0.001 . 1 . . . A 11 ALA QB . 18410 1 69 . 1 1 11 11 ALA HB3 H 1 1.531 0.001 . 1 . . . A 11 ALA QB . 18410 1 70 . 1 1 12 12 GLY H H 1 8.164 0.002 . 1 . . . . 12 Gly HN . 18410 1 71 . 1 1 12 12 GLY HA2 H 1 3.976 0.000 . 2 . . . . 12 Gly QA . 18410 1 72 . 1 1 12 12 GLY HA3 H 1 3.976 0.000 . 2 . . . . 12 Gly QA . 18410 1 73 . 1 1 13 13 ALA H H 1 8.454 0.001 . 1 . . . A 13 ALA HN . 18410 1 74 . 1 1 13 13 ALA HA H 1 4.273 0.000 . 1 . . . A 13 ALA HA . 18410 1 75 . 1 1 13 13 ALA HB1 H 1 1.542 0.000 . 1 . . . A 13 ALA QB . 18410 1 76 . 1 1 13 13 ALA HB2 H 1 1.542 0.000 . 1 . . . A 13 ALA QB . 18410 1 77 . 1 1 13 13 ALA HB3 H 1 1.542 0.000 . 1 . . . A 13 ALA QB . 18410 1 78 . 1 1 14 14 GLY H H 1 8.454 0.001 . 1 . . . . 14 Gly HN . 18410 1 79 . 1 1 14 14 GLY HA2 H 1 4.021 0.000 . 2 . . . . 14 Gly QA . 18410 1 80 . 1 1 14 14 GLY HA3 H 1 4.021 0.000 . 2 . . . . 14 Gly QA . 18410 1 81 . 1 1 15 15 THR H H 1 7.994 0.001 . 1 . . . A 15 THR HN . 18410 1 82 . 1 1 15 15 THR HA H 1 4.210 0.001 . 1 . . . A 15 THR HA . 18410 1 83 . 1 1 15 15 THR HB H 1 4.357 0.001 . 1 . . . A 15 THR HB . 18410 1 84 . 1 1 15 15 THR HG21 H 1 1.371 0.001 . 1 . . . A 15 THR QG2 . 18410 1 85 . 1 1 15 15 THR HG22 H 1 1.371 0.001 . 1 . . . A 15 THR QG2 . 18410 1 86 . 1 1 15 15 THR HG23 H 1 1.371 0.001 . 1 . . . A 15 THR QG2 . 18410 1 87 . 1 1 16 16 GLY H H 1 8.132 0.001 . 1 . . . . 16 Gly HN . 18410 1 88 . 1 1 16 16 GLY HA2 H 1 3.949 0.000 . 2 . . . . 16 Gly HA2 . 18410 1 89 . 1 1 16 16 GLY HA3 H 1 3.866 0.001 . 2 . . . . 16 Gly HA3 . 18410 1 90 . 1 1 17 17 TYR H H 1 7.967 0.001 . 1 . . . A 17 TYR HN . 18410 1 91 . 1 1 17 17 TYR HA H 1 4.283 0.001 . 1 . . . A 17 TYR HA . 18410 1 92 . 1 1 17 17 TYR HB2 H 1 3.166 0.000 . 2 . . . A 17 TYR HB2 . 18410 1 93 . 1 1 17 17 TYR HB3 H 1 3.091 0.001 . 2 . . . A 17 TYR HB3 . 18410 1 94 . 1 1 17 17 TYR HD1 H 1 7.002 0.001 . 3 . . . A 17 TYR HD1 . 18410 1 95 . 1 1 17 17 TYR HE1 H 1 6.822 0.001 . 3 . . . A 17 TYR HE1 . 18410 1 96 . 1 1 18 18 PHE H H 1 8.082 0.001 . 1 . . . A 18 PHE HN . 18410 1 97 . 1 1 18 18 PHE HA H 1 4.256 0.001 . 1 . . . A 18 PHE HA . 18410 1 98 . 1 1 18 18 PHE HB2 H 1 3.265 0.000 . 2 . . . A 18 PHE QB . 18410 1 99 . 1 1 18 18 PHE HB3 H 1 3.265 0.000 . 2 . . . A 18 PHE QB . 18410 1 100 . 1 1 18 18 PHE HD2 H 1 7.273 0.001 . 3 . . . A 18 PHE HD2 . 18410 1 101 . 1 1 19 19 LEU H H 1 8.176 0.001 . 1 . . . A 19 LEU HN . 18410 1 102 . 1 1 19 19 LEU HA H 1 4.050 0.001 . 1 . . . A 19 LEU HA . 18410 1 103 . 1 1 19 19 LEU HB2 H 1 1.739 0.000 . 2 . . . A 19 LEU QB . 18410 1 104 . 1 1 19 19 LEU HB3 H 1 1.739 0.000 . 2 . . . A 19 LEU QB . 18410 1 105 . 1 1 19 19 LEU HG H 1 1.365 0.001 . 1 . . . A 19 LEU HG . 18410 1 106 . 1 1 19 19 LEU HD11 H 1 0.908 0.000 . 2 . . . A 19 LEU QD1 . 18410 1 107 . 1 1 19 19 LEU HD12 H 1 0.908 0.000 . 2 . . . A 19 LEU QD1 . 18410 1 108 . 1 1 19 19 LEU HD13 H 1 0.908 0.000 . 2 . . . A 19 LEU QD1 . 18410 1 109 . 1 1 19 19 LEU HD21 H 1 0.879 0.000 . 2 . . . A 19 LEU QD2 . 18410 1 110 . 1 1 19 19 LEU HD22 H 1 0.879 0.000 . 2 . . . A 19 LEU QD2 . 18410 1 111 . 1 1 19 19 LEU HD23 H 1 0.879 0.000 . 2 . . . A 19 LEU QD2 . 18410 1 112 . 1 1 20 20 PHE H H 1 8.178 0.001 . 1 . . . A 20 PHE HN . 18410 1 113 . 1 1 20 20 PHE HA H 1 4.422 0.001 . 1 . . . A 20 PHE HA . 18410 1 114 . 1 1 20 20 PHE HB2 H 1 3.172 0.000 . 2 . . . A 20 PHE HB2 . 18410 1 115 . 1 1 20 20 PHE HB3 H 1 3.132 0.000 . 2 . . . A 20 PHE HB3 . 18410 1 116 . 1 1 20 20 PHE HD2 H 1 7.220 0.001 . 3 . . . A 20 PHE HD2 . 18410 1 117 . 1 1 20 20 PHE HE2 H 1 7.327 0.001 . 3 . . . A 20 PHE HE2 . 18410 1 118 . 1 1 21 21 SER H H 1 7.941 0.001 . 1 . . . A 21 SER HN . 18410 1 119 . 1 1 21 21 SER HA H 1 4.154 0.000 . 1 . . . A 21 SER HA . 18410 1 120 . 1 1 21 21 SER HB2 H 1 3.854 0.001 . 2 . . . A 21 SER HB2 . 18410 1 121 . 1 1 21 21 SER HB3 H 1 3.717 0.000 . 2 . . . A 21 SER HB3 . 18410 1 122 . 1 1 22 22 TRP H H 1 7.698 0.002 . 1 . . . A 22 TRP HN . 18410 1 123 . 1 1 22 22 TRP HA H 1 4.574 0.001 . 1 . . . A 22 TRP HA . 18410 1 124 . 1 1 22 22 TRP HB2 H 1 3.276 0.001 . 2 . . . A 22 TRP HB2 . 18410 1 125 . 1 1 22 22 TRP HB3 H 1 3.239 0.000 . 2 . . . A 22 TRP HB3 . 18410 1 126 . 1 1 22 22 TRP HD1 H 1 7.137 0.000 . 1 . . . A 22 TRP HD1 . 18410 1 127 . 1 1 22 22 TRP HE1 H 1 9.168 0.001 . 1 . . . A 22 TRP HE1 . 18410 1 128 . 1 1 22 22 TRP HE3 H 1 7.608 0.001 . 1 . . . A 22 TRP HE3 . 18410 1 129 . 1 1 22 22 TRP HZ2 H 1 7.464 0.000 . 1 . . . A 22 TRP HZ2 . 18410 1 130 . 1 1 22 22 TRP HZ3 H 1 7.171 0.000 . 1 . . . A 22 TRP HZ3 . 18410 1 131 . 1 1 22 22 TRP HH2 H 1 7.256 0.000 . 1 . . . A 22 TRP HH2 . 18410 1 132 . 1 1 23 23 LYS H H 1 7.793 0.001 . 1 . . . A 23 LYS HN . 18410 1 133 . 1 1 23 23 LYS HA H 1 4.163 0.000 . 1 . . . A 23 LYS HA . 18410 1 134 . 1 1 23 23 LYS HB2 H 1 1.805 0.001 . 2 . . . A 23 LYS QB . 18410 1 135 . 1 1 23 23 LYS HB3 H 1 1.805 0.001 . 2 . . . A 23 LYS QB . 18410 1 136 . 1 1 23 23 LYS HG2 H 1 1.296 0.001 . 2 . . . A 23 LYS QG . 18410 1 137 . 1 1 23 23 LYS HG3 H 1 1.296 0.001 . 2 . . . A 23 LYS QG . 18410 1 138 . 1 1 23 23 LYS HD2 H 1 1.628 0.000 . 2 . . . A 23 LYS QD . 18410 1 139 . 1 1 23 23 LYS HD3 H 1 1.628 0.000 . 2 . . . A 23 LYS QD . 18410 1 140 . 1 1 24 24 LYS H H 1 7.782 0.001 . 1 . . . A 24 LYS HN . 18410 1 141 . 1 1 24 24 LYS HA H 1 4.236 0.001 . 1 . . . A 24 LYS HA . 18410 1 142 . 1 1 24 24 LYS HB2 H 1 1.891 0.001 . 2 . . . A 24 LYS QB . 18410 1 143 . 1 1 24 24 LYS HB3 H 1 1.891 0.001 . 2 . . . A 24 LYS QB . 18410 1 144 . 1 1 24 24 LYS HG2 H 1 1.405 0.001 . 2 . . . A 24 LYS QG . 18410 1 145 . 1 1 24 24 LYS HG3 H 1 1.405 0.001 . 2 . . . A 24 LYS QG . 18410 1 146 . 1 1 24 24 LYS HD2 H 1 1.784 0.001 . 2 . . . A 24 LYS QD . 18410 1 147 . 1 1 24 24 LYS HD3 H 1 1.784 0.001 . 2 . . . A 24 LYS QD . 18410 1 stop_ save_