################################### # 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 20016 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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' . . . 20016 1 2 '2D 1H-1H TOCSY' . . . 20016 1 3 '2D 1H-13C HSQC' . . . 20016 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XEASY . . 20016 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 4.282 0.01 . 1 . . . . 1 PHE HA . 20016 1 2 . 1 1 1 1 PHE HB2 H 1 3.229 0.01 . 2 . . . . 1 PHE HB2 . 20016 1 3 . 1 1 1 1 PHE HB3 H 1 3.179 0.01 . 2 . . . . 1 PHE HB3 . 20016 1 4 . 1 1 1 1 PHE HD1 H 1 7.335 0.01 . 3 . . . . 1 PHE QD . 20016 1 5 . 1 1 1 1 PHE HD2 H 1 7.335 0.01 . 3 . . . . 1 PHE QD . 20016 1 6 . 1 1 1 1 PHE HE1 H 1 7.254 0.01 . 3 . . . . 1 PHE QE . 20016 1 7 . 1 1 1 1 PHE HE2 H 1 7.254 0.01 . 3 . . . . 1 PHE QE . 20016 1 8 . 1 1 1 1 PHE CD1 C 13 131.517 0.10 . 5 . . . . 1 PHE CD1 . 20016 1 9 . 1 1 1 1 PHE CD2 C 13 131.517 0.10 . 5 . . . . 1 PHE CD2 . 20016 1 10 . 1 1 1 1 PHE CE1 C 13 130.828 0.10 . 5 . . . . 1 PHE CE1 . 20016 1 11 . 1 1 1 1 PHE CE2 C 13 130.828 0.10 . 5 . . . . 1 PHE CE2 . 20016 1 12 . 1 1 2 2 LEU H H 1 8.329 0.01 . 1 . . . . 2 LEU HN . 20016 1 13 . 1 1 2 2 LEU HA H 1 4.089 0.01 . 1 . . . . 2 LEU HA . 20016 1 14 . 1 1 2 2 LEU HB2 H 1 1.695 0.01 . 2 . . . . 2 LEU HB2 . 20016 1 15 . 1 1 2 2 LEU HB3 H 1 1.629 0.01 . 2 . . . . 2 LEU HB3 . 20016 1 16 . 1 1 2 2 LEU HD11 H 1 0.869 0.01 . 2 . . . . 2 LEU MD1 . 20016 1 17 . 1 1 2 2 LEU HD12 H 1 0.869 0.01 . 2 . . . . 2 LEU MD1 . 20016 1 18 . 1 1 2 2 LEU HD13 H 1 0.869 0.01 . 2 . . . . 2 LEU MD1 . 20016 1 19 . 1 1 2 2 LEU HD21 H 1 0.838 0.01 . 2 . . . . 2 LEU MD2 . 20016 1 20 . 1 1 2 2 LEU HD22 H 1 0.838 0.01 . 2 . . . . 2 LEU MD2 . 20016 1 21 . 1 1 2 2 LEU HD23 H 1 0.838 0.01 . 2 . . . . 2 LEU MD2 . 20016 1 22 . 1 1 2 2 LEU HG H 1 1.329 0.01 . 1 . . . . 2 LEU HG . 20016 1 23 . 1 1 2 2 LEU CA C 13 56.671 0.10 . 1 . . . . 2 LEU CA . 20016 1 24 . 1 1 2 2 LEU CB C 13 40.936 0.10 . 1 . . . . 2 LEU CB . 20016 1 25 . 1 1 2 2 LEU CD1 C 13 25.582 0.10 . 2 . . . . 2 LEU CD1 . 20016 1 26 . 1 1 2 2 LEU CD2 C 13 23.779 0.10 . 2 . . . . 2 LEU CD2 . 20016 1 27 . 1 1 2 2 LEU CG C 13 26.926 0.10 . 1 . . . . 2 LEU CG . 20016 1 28 . 1 1 3 3 SER H H 1 8.225 0.01 . 1 . . . . 3 SER HN . 20016 1 29 . 1 1 3 3 SER HA H 1 4.194 0.01 . 1 . . . . 3 SER HA . 20016 1 30 . 1 1 3 3 SER HB2 H 1 3.924 0.01 . 2 . . . . 3 SER QB . 20016 1 31 . 1 1 3 3 SER HB3 H 1 3.924 0.01 . 2 . . . . 3 SER QB . 20016 1 32 . 1 1 3 3 SER CA C 13 60.908 0.10 . 1 . . . . 3 SER CA . 20016 1 33 . 1 1 3 3 SER CB C 13 62.821 0.10 . 1 . . . . 3 SER CB . 20016 1 34 . 1 1 4 4 GLY H H 1 8.314 0.01 . 1 . . . . 4 GLY HN . 20016 1 35 . 1 1 4 4 GLY HA2 H 1 4.018 0.01 . 2 . . . . 4 GLY QA . 20016 1 36 . 1 1 4 4 GLY HA3 H 1 4.018 0.01 . 2 . . . . 4 GLY QA . 20016 1 37 . 1 1 4 4 GLY CA C 13 46.226 0.10 . 1 . . . . 4 GLY CA . 20016 1 38 . 1 1 5 5 ILE H H 1 7.765 0.01 . 1 . . . . 5 ILE HN . 20016 1 39 . 1 1 5 5 ILE HA H 1 3.956 0.01 . 1 . . . . 5 ILE HA . 20016 1 40 . 1 1 5 5 ILE HB H 1 2.026 0.01 . 1 . . . . 5 ILE HB . 20016 1 41 . 1 1 5 5 ILE HD11 H 1 0.919 0.01 . 1 . . . . 5 ILE MD . 20016 1 42 . 1 1 5 5 ILE HD12 H 1 0.919 0.01 . 1 . . . . 5 ILE MD . 20016 1 43 . 1 1 5 5 ILE HD13 H 1 0.919 0.01 . 1 . . . . 5 ILE MD . 20016 1 44 . 1 1 5 5 ILE HG12 H 1 1.648 0.01 . 2 . . . . 5 ILE HG12 . 20016 1 45 . 1 1 5 5 ILE HG13 H 1 1.277 0.01 . 2 . . . . 5 ILE HG13 . 20016 1 46 . 1 1 5 5 ILE HG21 H 1 0.966 0.01 . 1 . . . . 5 ILE MG . 20016 1 47 . 1 1 5 5 ILE HG22 H 1 0.966 0.01 . 1 . . . . 5 ILE MG . 20016 1 48 . 1 1 5 5 ILE HG23 H 1 0.966 0.01 . 1 . . . . 5 ILE MG . 20016 1 49 . 1 1 5 5 ILE CA C 13 63.992 0.10 . 1 . . . . 5 ILE CA . 20016 1 50 . 1 1 5 5 ILE CB C 13 37.915 0.10 . 1 . . . . 5 ILE CB . 20016 1 51 . 1 1 5 5 ILE CD1 C 13 13.443 0.10 . 1 . . . . 5 ILE CD1 . 20016 1 52 . 1 1 5 5 ILE CG1 C 13 28.937 0.10 . 1 . . . . 5 ILE CG1 . 20016 1 53 . 1 1 5 5 ILE CG2 C 13 17.739 0.10 . 1 . . . . 5 ILE CG2 . 20016 1 54 . 1 1 6 6 VAL H H 1 8.071 0.01 . 1 . . . . 6 VAL HN . 20016 1 55 . 1 1 6 6 VAL HA H 1 3.625 0.01 . 1 . . . . 6 VAL HA . 20016 1 56 . 1 1 6 6 VAL HB H 1 2.146 0.01 . 1 . . . . 6 VAL HB . 20016 1 57 . 1 1 6 6 VAL HG11 H 1 1.002 0.01 . 1 . . . . 6 VAL MG1 . 20016 1 58 . 1 1 6 6 VAL HG12 H 1 1.002 0.01 . 1 . . . . 6 VAL MG1 . 20016 1 59 . 1 1 6 6 VAL HG13 H 1 1.002 0.01 . 1 . . . . 6 VAL MG1 . 20016 1 60 . 1 1 6 6 VAL HG21 H 1 1.094 0.01 . 1 . . . . 6 VAL MG2 . 20016 1 61 . 1 1 6 6 VAL HG22 H 1 1.094 0.01 . 1 . . . . 6 VAL MG2 . 20016 1 62 . 1 1 6 6 VAL HG23 H 1 1.094 0.01 . 1 . . . . 6 VAL MG2 . 20016 1 63 . 1 1 6 6 VAL CA C 13 67.001 0.10 . 1 . . . . 6 VAL CA . 20016 1 64 . 1 1 6 6 VAL CB C 13 31.434 0.10 . 1 . . . . 6 VAL CB . 20016 1 65 . 1 1 6 6 VAL CG1 C 13 21.458 0.10 . 1 . . . . 6 VAL CG1 . 20016 1 66 . 1 1 6 6 VAL CG2 C 13 23.119 0.10 . 1 . . . . 6 VAL CG2 . 20016 1 67 . 1 1 7 7 GLY H H 1 8.095 0.01 . 1 . . . . 7 GLY HN . 20016 1 68 . 1 1 7 7 GLY HA2 H 1 3.951 0.01 . 2 . . . . 7 GLY HA2 . 20016 1 69 . 1 1 7 7 GLY HA3 H 1 3.920 0.01 . 2 . . . . 7 GLY HA3 . 20016 1 70 . 1 1 7 7 GLY CA C 13 46.610 0.10 . 1 . . . . 7 GLY CA . 20016 1 71 . 1 1 8 8 MET H H 1 7.832 0.01 . 1 . . . . 8 MET HN . 20016 1 72 . 1 1 8 8 MET HA H 1 4.300 0.01 . 1 . . . . 8 MET HA . 20016 1 73 . 1 1 8 8 MET HB2 H 1 2.291 0.01 . 2 . . . . 8 MET HB2 . 20016 1 74 . 1 1 8 8 MET HB3 H 1 2.138 0.01 . 2 . . . . 8 MET HB3 . 20016 1 75 . 1 1 8 8 MET HE1 H 1 2.077 0.01 . 1 . . . . 8 MET ME . 20016 1 76 . 1 1 8 8 MET HE2 H 1 2.077 0.01 . 1 . . . . 8 MET ME . 20016 1 77 . 1 1 8 8 MET HE3 H 1 2.077 0.01 . 1 . . . . 8 MET ME . 20016 1 78 . 1 1 8 8 MET HG2 H 1 2.667 0.01 . 2 . . . . 8 MET HG2 . 20016 1 79 . 1 1 8 8 MET HG3 H 1 2.614 0.01 . 2 . . . . 8 MET HG3 . 20016 1 80 . 1 1 8 8 MET CA C 13 58.172 0.10 . 1 . . . . 8 MET CA . 20016 1 81 . 1 1 8 8 MET CB C 13 32.605 0.10 . 1 . . . . 8 MET CB . 20016 1 82 . 1 1 8 8 MET CE C 13 17.324 0.10 . 1 . . . . 8 MET CE . 20016 1 83 . 1 1 8 8 MET CG C 13 32.478 0.10 . 1 . . . . 8 MET CG . 20016 1 84 . 1 1 9 9 LEU H H 1 8.249 0.01 . 1 . . . . 9 LEU HN . 20016 1 85 . 1 1 9 9 LEU HA H 1 4.140 0.01 . 1 . . . . 9 LEU HA . 20016 1 86 . 1 1 9 9 LEU HB2 H 1 2.052 0.01 . 1 . . . . 9 LEU HB2 . 20016 1 87 . 1 1 9 9 LEU HB3 H 1 1.581 0.01 . 1 . . . . 9 LEU HB3 . 20016 1 88 . 1 1 9 9 LEU HD11 H 1 0.970 0.01 . 2 . . . . 9 LEU MD1 . 20016 1 89 . 1 1 9 9 LEU HD12 H 1 0.970 0.01 . 2 . . . . 9 LEU MD1 . 20016 1 90 . 1 1 9 9 LEU HD13 H 1 0.970 0.01 . 2 . . . . 9 LEU MD1 . 20016 1 91 . 1 1 9 9 LEU HD21 H 1 0.965 0.01 . 2 . . . . 9 LEU MD2 . 20016 1 92 . 1 1 9 9 LEU HD22 H 1 0.965 0.01 . 2 . . . . 9 LEU MD2 . 20016 1 93 . 1 1 9 9 LEU HD23 H 1 0.965 0.01 . 2 . . . . 9 LEU MD2 . 20016 1 94 . 1 1 9 9 LEU HG H 1 2.010 0.01 . 1 . . . . 9 LEU HG . 20016 1 95 . 1 1 9 9 LEU CA C 13 57.868 0.10 . 1 . . . . 9 LEU CA . 20016 1 96 . 1 1 9 9 LEU CB C 13 41.606 0.10 . 1 . . . . 9 LEU CB . 20016 1 97 . 1 1 9 9 LEU CD1 C 13 26.000 0.10 . 2 . . . . 9 LEU CD1 . 20016 1 98 . 1 1 9 9 LEU CD2 C 13 23.303 0.10 . 2 . . . . 9 LEU CD2 . 20016 1 99 . 1 1 9 9 LEU CG C 13 27.026 0.10 . 1 . . . . 9 LEU CG . 20016 1 100 . 1 1 10 10 GLY H H 1 8.333 0.01 . 1 . . . . 10 GLY HN . 20016 1 101 . 1 1 10 10 GLY HA2 H 1 3.976 0.01 . 2 . . . . 10 GLY HA2 . 20016 1 102 . 1 1 10 10 GLY HA3 H 1 3.915 0.01 . 2 . . . . 10 GLY HA3 . 20016 1 103 . 1 1 10 10 GLY CA C 13 46.848 0.10 . 1 . . . . 10 GLY CA . 20016 1 104 . 1 1 11 11 LYS H H 1 7.607 0.01 . 1 . . . . 11 LYS HN . 20016 1 105 . 1 1 11 11 LYS HA H 1 4.166 0.01 . 1 . . . . 11 LYS HA . 20016 1 106 . 1 1 11 11 LYS HB2 H 1 1.967 0.01 . 2 . . . . 11 LYS QB . 20016 1 107 . 1 1 11 11 LYS HB3 H 1 1.967 0.01 . 2 . . . . 11 LYS QB . 20016 1 108 . 1 1 11 11 LYS HD2 H 1 1.726 0.01 . 2 . . . . 11 LYS QD . 20016 1 109 . 1 1 11 11 LYS HD3 H 1 1.726 0.01 . 2 . . . . 11 LYS QD . 20016 1 110 . 1 1 11 11 LYS HE2 H 1 3.002 0.01 . 2 . . . . 11 LYS QE . 20016 1 111 . 1 1 11 11 LYS HE3 H 1 3.002 0.01 . 2 . . . . 11 LYS QE . 20016 1 112 . 1 1 11 11 LYS HG2 H 1 1.600 0.01 . 2 . . . . 11 LYS HG2 . 20016 1 113 . 1 1 11 11 LYS HG3 H 1 1.479 0.01 . 2 . . . . 11 LYS HG3 . 20016 1 114 . 1 1 11 11 LYS CA C 13 58.191 0.10 . 1 . . . . 11 LYS CA . 20016 1 115 . 1 1 11 11 LYS CB C 13 32.521 0.10 . 1 . . . . 11 LYS CB . 20016 1 116 . 1 1 11 11 LYS CD C 13 29.098 0.10 . 1 . . . . 11 LYS CD . 20016 1 117 . 1 1 11 11 LYS CE C 13 42.037 0.10 . 1 . . . . 11 LYS CE . 20016 1 118 . 1 1 11 11 LYS CG C 13 25.140 0.10 . 1 . . . . 11 LYS CG . 20016 1 119 . 1 1 12 12 LEU H H 1 7.718 0.01 . 1 . . . . 12 LEU HN . 20016 1 120 . 1 1 12 12 LEU HA H 1 4.071 0.01 . 1 . . . . 12 LEU HA . 20016 1 121 . 1 1 12 12 LEU HB2 H 1 1.497 0.01 . 2 . . . . 12 LEU HB2 . 20016 1 122 . 1 1 12 12 LEU HB3 H 1 1.085 0.01 . 2 . . . . 12 LEU HB3 . 20016 1 123 . 1 1 12 12 LEU HD11 H 1 0.828 0.01 . 2 . . . . 12 LEU MD1 . 20016 1 124 . 1 1 12 12 LEU HD12 H 1 0.828 0.01 . 2 . . . . 12 LEU MD1 . 20016 1 125 . 1 1 12 12 LEU HD13 H 1 0.828 0.01 . 2 . . . . 12 LEU MD1 . 20016 1 126 . 1 1 12 12 LEU HD21 H 1 0.746 0.01 . 2 . . . . 12 LEU MD2 . 20016 1 127 . 1 1 12 12 LEU HD22 H 1 0.746 0.01 . 2 . . . . 12 LEU MD2 . 20016 1 128 . 1 1 12 12 LEU HD23 H 1 0.746 0.01 . 2 . . . . 12 LEU MD2 . 20016 1 129 . 1 1 12 12 LEU HG H 1 1.510 0.01 . 1 . . . . 12 LEU HG . 20016 1 130 . 1 1 12 12 LEU CA C 13 56.690 0.10 . 1 . . . . 12 LEU CA . 20016 1 131 . 1 1 12 12 LEU CB C 13 42.771 0.10 . 1 . . . . 12 LEU CB . 20016 1 132 . 1 1 12 12 LEU CD1 C 13 25.103 0.10 . 2 . . . . 12 LEU CD1 . 20016 1 133 . 1 1 12 12 LEU CD2 C 13 23.620 0.10 . 2 . . . . 12 LEU CD2 . 20016 1 134 . 1 1 12 12 LEU CG C 13 26.876 0.10 . 1 . . . . 12 LEU CG . 20016 1 135 . 1 1 13 13 PHE H H 1 7.855 0.01 . 1 . . . . 13 PHE HN . 20016 1 136 . 1 1 13 13 PHE HA H 1 4.636 0.01 . 1 . . . . 13 PHE HA . 20016 1 137 . 1 1 13 13 PHE HB2 H 1 3.346 0.01 . 2 . . . . 13 PHE HB2 . 20016 1 138 . 1 1 13 13 PHE HB3 H 1 2.872 0.01 . 2 . . . . 13 PHE HB3 . 20016 1 139 . 1 1 13 13 PHE HD1 H 1 7.354 0.01 . 3 . . . . 13 PHE QD . 20016 1 140 . 1 1 13 13 PHE HD2 H 1 7.354 0.01 . 3 . . . . 13 PHE QD . 20016 1 141 . 1 1 13 13 PHE HE1 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20016 1 142 . 1 1 13 13 PHE HE2 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20016 1 143 . 1 1 13 13 PHE HZ H 1 7.132 0.01 . 1 . . . . 13 PHE HZ . 20016 1 144 . 1 1 13 13 PHE CA C 13 57.631 0.10 . 1 . . . . 13 PHE CA . 20016 1 145 . 1 1 13 13 PHE CB C 13 40.275 0.10 . 1 . . . . 13 PHE CB . 20016 1 146 . 1 1 13 13 PHE CD1 C 13 132.082 0.10 . 5 . . . . 13 PHE CD1 . 20016 1 147 . 1 1 13 13 PHE CD2 C 13 132.082 0.10 . 5 . . . . 13 PHE CD2 . 20016 1 148 . 1 1 13 13 PHE CE1 C 13 130.911 0.10 . 5 . . . . 13 PHE CE1 . 20016 1 149 . 1 1 13 13 PHE CE2 C 13 130.911 0.10 . 5 . . . . 13 PHE CE2 . 20016 1 150 . 1 1 14 14 NH2 HN1 H 1 7.228 0.01 . 1 . . . . 13 PHE HT1 . 20016 1 151 . 1 1 14 14 NH2 HN2 H 1 7.016 0.01 . 1 . . . . 13 PHE HT2 . 20016 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 8 20016 1 1 9 20016 1 1 146 20016 1 1 147 20016 1 2 10 20016 1 2 11 20016 1 2 148 20016 1 2 149 20016 1 stop_ save_