################################### # 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 34416 _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 TOCSY' . . . 34416 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 2 $software_2 . . 34416 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 3.931 . . . . . . . A 1 GLY HA2 . 34416 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.931 . . . . . . . A 1 GLY HA3 . 34416 1 3 . 1 . 1 2 2 LYS H H 1 8.443 . . . . . . . A 2 LYS H . 34416 1 4 . 1 . 1 2 2 LYS HA H 1 4.054 . . . . . . . A 2 LYS HA . 34416 1 5 . 1 . 1 2 2 LYS HB2 H 1 1.871 . . . . . . . A 2 LYS HB2 . 34416 1 6 . 1 . 1 2 2 LYS HB3 H 1 1.871 . . . . . . . A 2 LYS HB3 . 34416 1 7 . 1 . 1 2 2 LYS HD2 H 1 1.564 . . . . . . . A 2 LYS HD2 . 34416 1 8 . 1 . 1 2 2 LYS HD3 H 1 1.564 . . . . . . . A 2 LYS HD3 . 34416 1 9 . 1 . 1 2 2 LYS HE2 H 1 2.977 . . . . . . . A 2 LYS HE2 . 34416 1 10 . 1 . 1 2 2 LYS HE3 H 1 2.977 . . . . . . . A 2 LYS HE3 . 34416 1 11 . 1 . 1 3 3 GLY H H 1 8.466 . . . . . . . A 3 GLY H . 34416 1 12 . 1 . 1 3 3 GLY HA2 H 1 3.850 . . . . . . . A 3 GLY HA2 . 34416 1 13 . 1 . 1 3 3 GLY HA3 H 1 3.850 . . . . . . . A 3 GLY HA3 . 34416 1 14 . 1 . 1 4 4 ARG H H 1 7.974 . . . . . . . A 4 ARG H . 34416 1 15 . 1 . 1 4 4 ARG HA H 1 4.030 . . . . . . . A 4 ARG HA . 34416 1 16 . 1 . 1 4 4 ARG HB2 H 1 1.713 . . . . . . . A 4 ARG HB2 . 34416 1 17 . 1 . 1 4 4 ARG HB3 H 1 1.713 . . . . . . . A 4 ARG HB3 . 34416 1 18 . 1 . 1 4 4 ARG HG2 H 1 1.292 . . . . . . . A 4 ARG HG2 . 34416 1 19 . 1 . 1 4 4 ARG HG3 H 1 1.292 . . . . . . . A 4 ARG HG3 . 34416 1 20 . 1 . 1 4 4 ARG HD2 H 1 2.990 . . . . . . . A 4 ARG HD2 . 34416 1 21 . 1 . 1 4 4 ARG HD3 H 1 2.990 . . . . . . . A 4 ARG HD3 . 34416 1 22 . 1 . 1 5 5 TRP H H 1 8.125 . . . . . . . A 5 TRP H . 34416 1 23 . 1 . 1 5 5 TRP HA H 1 4.376 . . . . . . . A 5 TRP HA . 34416 1 24 . 1 . 1 5 5 TRP HB2 H 1 3.330 . . . . . . . A 5 TRP HB2 . 34416 1 25 . 1 . 1 5 5 TRP HB3 H 1 3.246 . . . . . . . A 5 TRP HB3 . 34416 1 26 . 1 . 1 6 6 LEU H H 1 8.356 . . . . . . . A 6 LEU H . 34416 1 27 . 1 . 1 6 6 LEU HA H 1 3.770 . . . . . . . A 6 LEU HA . 34416 1 28 . 1 . 1 6 6 LEU HB2 H 1 1.906 . . . . . . . A 6 LEU HB2 . 34416 1 29 . 1 . 1 6 6 LEU HB3 H 1 1.906 . . . . . . . A 6 LEU HB3 . 34416 1 30 . 1 . 1 6 6 LEU HD11 H 1 0.931 . . . . . . . A 6 LEU HD11 . 34416 1 31 . 1 . 1 6 6 LEU HD12 H 1 0.931 . . . . . . . A 6 LEU HD12 . 34416 1 32 . 1 . 1 6 6 LEU HD13 H 1 0.931 . . . . . . . A 6 LEU HD13 . 34416 1 33 . 1 . 1 6 6 LEU HD21 H 1 0.931 . . . . . . . A 6 LEU HD21 . 34416 1 34 . 1 . 1 6 6 LEU HD22 H 1 0.931 . . . . . . . A 6 LEU HD22 . 34416 1 35 . 1 . 1 6 6 LEU HD23 H 1 0.931 . . . . . . . A 6 LEU HD23 . 34416 1 36 . 1 . 1 7 7 GLU H H 1 7.896 . . . . . . . A 7 GLU H . 34416 1 37 . 1 . 1 7 7 GLU HA H 1 4.075 . . . . . . . A 7 GLU HA . 34416 1 38 . 1 . 1 7 7 GLU HB2 H 1 2.517 . . . . . . . A 7 GLU HB2 . 34416 1 39 . 1 . 1 7 7 GLU HB3 H 1 2.517 . . . . . . . A 7 GLU HB3 . 34416 1 40 . 1 . 1 7 7 GLU HG2 H 1 2.122 . . . . . . . A 7 GLU HG2 . 34416 1 41 . 1 . 1 7 7 GLU HG3 H 1 2.122 . . . . . . . A 7 GLU HG3 . 34416 1 42 . 1 . 1 8 8 ARG H H 1 7.776 . . . . . . . A 8 ARG H . 34416 1 43 . 1 . 1 8 8 ARG HB2 H 1 1.790 . . . . . . . A 8 ARG HB2 . 34416 1 44 . 1 . 1 8 8 ARG HB3 H 1 1.692 . . . . . . . A 8 ARG HB3 . 34416 1 45 . 1 . 1 8 8 ARG HD2 H 1 2.915 . . . . . . . A 8 ARG HD2 . 34416 1 46 . 1 . 1 8 8 ARG HD3 H 1 2.915 . . . . . . . A 8 ARG HD3 . 34416 1 47 . 1 . 1 9 9 ILE H H 1 7.898 . . . . . . . A 9 ILE H . 34416 1 48 . 1 . 1 9 9 ILE HA H 1 4.280 . . . . . . . A 9 ILE HA . 34416 1 49 . 1 . 1 9 9 ILE HB H 1 1.781 . . . . . . . A 9 ILE HB . 34416 1 50 . 1 . 1 9 9 ILE HG12 H 1 1.618 . . . . . . . A 9 ILE HG12 . 34416 1 51 . 1 . 1 9 9 ILE HG13 H 1 1.369 . . . . . . . A 9 ILE HG13 . 34416 1 52 . 1 . 1 9 9 ILE HD11 H 1 0.924 . . . . . . . A 9 ILE HD11 . 34416 1 53 . 1 . 1 9 9 ILE HD12 H 1 0.924 . . . . . . . A 9 ILE HD12 . 34416 1 54 . 1 . 1 9 9 ILE HD13 H 1 0.924 . . . . . . . A 9 ILE HD13 . 34416 1 55 . 1 . 1 10 10 GLY H H 1 8.471 . . . . . . . A 10 GLY H . 34416 1 56 . 1 . 1 10 10 GLY HA2 H 1 3.999 . . . . . . . A 10 GLY HA2 . 34416 1 57 . 1 . 1 10 10 GLY HA3 H 1 3.999 . . . . . . . A 10 GLY HA3 . 34416 1 58 . 1 . 1 11 11 LYS H H 1 8.607 . . . . . . . A 11 LYS H . 34416 1 59 . 1 . 1 11 11 LYS HA H 1 4.227 . . . . . . . A 11 LYS HA . 34416 1 60 . 1 . 1 11 11 LYS HB2 H 1 1.822 . . . . . . . A 11 LYS HB2 . 34416 1 61 . 1 . 1 11 11 LYS HB3 H 1 1.678 . . . . . . . A 11 LYS HB3 . 34416 1 62 . 1 . 1 11 11 LYS HG2 H 1 1.469 . . . . . . . A 11 LYS HG2 . 34416 1 63 . 1 . 1 11 11 LYS HG3 H 1 1.469 . . . . . . . A 11 LYS HG3 . 34416 1 64 . 1 . 1 11 11 LYS HE2 H 1 2.989 . . . . . . . A 11 LYS HE2 . 34416 1 65 . 1 . 1 11 11 LYS HE3 H 1 2.989 . . . . . . . A 11 LYS HE3 . 34416 1 66 . 1 . 1 12 12 ALA H H 1 8.375 . . . . . . . A 12 ALA H . 34416 1 67 . 1 . 1 12 12 ALA HA H 1 4.113 . . . . . . . A 12 ALA HA . 34416 1 68 . 1 . 1 12 12 ALA HB1 H 1 1.493 . . . . . . . A 12 ALA HB1 . 34416 1 69 . 1 . 1 12 12 ALA HB2 H 1 1.493 . . . . . . . A 12 ALA HB2 . 34416 1 70 . 1 . 1 12 12 ALA HB3 H 1 1.493 . . . . . . . A 12 ALA HB3 . 34416 1 71 . 1 . 1 13 13 GLY H H 1 8.287 . . . . . . . A 13 GLY H . 34416 1 72 . 1 . 1 13 13 GLY HA2 H 1 4.027 . . . . . . . A 13 GLY HA2 . 34416 1 73 . 1 . 1 13 13 GLY HA3 H 1 4.027 . . . . . . . A 13 GLY HA3 . 34416 1 74 . 1 . 1 14 14 PHE H H 1 8.024 . . . . . . . A 14 PHE H . 34416 1 75 . 1 . 1 14 14 PHE HA H 1 4.068 . . . . . . . A 14 PHE HA . 34416 1 76 . 1 . 1 14 14 PHE HB2 H 1 2.983 . . . . . . . A 14 PHE HB2 . 34416 1 77 . 1 . 1 14 14 PHE HB3 H 1 2.983 . . . . . . . A 14 PHE HB3 . 34416 1 78 . 1 . 1 15 15 ILE H H 1 7.958 . . . . . . . A 15 ILE H . 34416 1 79 . 1 . 1 15 15 ILE HA H 1 4.202 . . . . . . . A 15 ILE HA . 34416 1 80 . 1 . 1 15 15 ILE HB H 1 1.922 . . . . . . . A 15 ILE HB . 34416 1 81 . 1 . 1 16 16 ILE H H 1 8.036 . . . . . . . A 16 ILE H . 34416 1 82 . 1 . 1 16 16 ILE HA H 1 3.827 . . . . . . . A 16 ILE HA . 34416 1 83 . 1 . 1 16 16 ILE HB H 1 2.008 . . . . . . . A 16 ILE HB . 34416 1 84 . 1 . 1 16 16 ILE HD11 H 1 0.891 . . . . . . . A 16 ILE HD11 . 34416 1 85 . 1 . 1 16 16 ILE HD12 H 1 0.891 . . . . . . . A 16 ILE HD12 . 34416 1 86 . 1 . 1 16 16 ILE HD13 H 1 0.891 . . . . . . . A 16 ILE HD13 . 34416 1 87 . 1 . 1 17 17 ILE H H 1 7.664 . . . . . . . A 17 ILE H . 34416 1 88 . 1 . 1 17 17 ILE HA H 1 3.917 . . . . . . . A 17 ILE HA . 34416 1 89 . 1 . 1 17 17 ILE HB H 1 2.022 . . . . . . . A 17 ILE HB . 34416 1 90 . 1 . 1 17 17 ILE HD11 H 1 0.930 . . . . . . . A 17 ILE HD11 . 34416 1 91 . 1 . 1 17 17 ILE HD12 H 1 0.930 . . . . . . . A 17 ILE HD12 . 34416 1 92 . 1 . 1 17 17 ILE HD13 H 1 0.930 . . . . . . . A 17 ILE HD13 . 34416 1 93 . 1 . 1 18 18 GLY H H 1 8.539 . . . . . . . A 18 GLY H . 34416 1 94 . 1 . 1 18 18 GLY HA2 H 1 3.809 . . . . . . . A 18 GLY HA2 . 34416 1 95 . 1 . 1 18 18 GLY HA3 H 1 3.809 . . . . . . . A 18 GLY HA3 . 34416 1 96 . 1 . 1 19 19 GLY H H 1 8.288 . . . . . . . A 19 GLY H . 34416 1 97 . 1 . 1 19 19 GLY HA2 H 1 3.916 . . . . . . . A 19 GLY HA2 . 34416 1 98 . 1 . 1 19 19 GLY HA3 H 1 3.916 . . . . . . . A 19 GLY HA3 . 34416 1 99 . 1 . 1 20 20 ALA H H 1 8.081 . . . . . . . A 20 ALA H . 34416 1 100 . 1 . 1 20 20 ALA HA H 1 4.239 . . . . . . . A 20 ALA HA . 34416 1 101 . 1 . 1 20 20 ALA HB1 H 1 1.517 . . . . . . . A 20 ALA HB1 . 34416 1 102 . 1 . 1 20 20 ALA HB2 H 1 1.517 . . . . . . . A 20 ALA HB2 . 34416 1 103 . 1 . 1 20 20 ALA HB3 H 1 1.517 . . . . . . . A 20 ALA HB3 . 34416 1 104 . 1 . 1 21 21 LEU H H 1 8.055 . . . . . . . A 21 LEU H . 34416 1 105 . 1 . 1 21 21 LEU HA H 1 3.895 . . . . . . . A 21 LEU HA . 34416 1 106 . 1 . 1 21 21 LEU HD11 H 1 0.937 . . . . . . . A 21 LEU HD11 . 34416 1 107 . 1 . 1 21 21 LEU HD12 H 1 0.937 . . . . . . . A 21 LEU HD12 . 34416 1 108 . 1 . 1 21 21 LEU HD13 H 1 0.937 . . . . . . . A 21 LEU HD13 . 34416 1 109 . 1 . 1 21 21 LEU HD21 H 1 0.937 . . . . . . . A 21 LEU HD21 . 34416 1 110 . 1 . 1 21 21 LEU HD22 H 1 0.937 . . . . . . . A 21 LEU HD22 . 34416 1 111 . 1 . 1 21 21 LEU HD23 H 1 0.937 . . . . . . . A 21 LEU HD23 . 34416 1 112 . 1 . 1 22 22 ASP H H 1 8.011 . . . . . . . A 22 ASP H . 34416 1 113 . 1 . 1 22 22 ASP HA H 1 4.510 . . . . . . . A 22 ASP HA . 34416 1 114 . 1 . 1 22 22 ASP HB2 H 1 2.858 . . . . . . . A 22 ASP HB2 . 34416 1 115 . 1 . 1 22 22 ASP HB3 H 1 2.858 . . . . . . . A 22 ASP HB3 . 34416 1 116 . 1 . 1 23 23 HIS H H 1 7.981 . . . . . . . A 23 HIS H . 34416 1 117 . 1 . 1 23 23 HIS HA H 1 4.536 . . . . . . . A 23 HIS HA . 34416 1 118 . 1 . 1 23 23 HIS HB2 H 1 3.396 . . . . . . . A 23 HIS HB2 . 34416 1 119 . 1 . 1 23 23 HIS HB3 H 1 3.201 . . . . . . . A 23 HIS HB3 . 34416 1 120 . 1 . 1 24 24 LEU H H 1 7.773 . . . . . . . A 24 LEU H . 34416 1 121 . 1 . 1 24 24 LEU HA H 1 4.120 . . . . . . . A 24 LEU HA . 34416 1 122 . 1 . 1 24 24 LEU HB2 H 1 1.977 . . . . . . . A 24 LEU HB2 . 34416 1 123 . 1 . 1 24 24 LEU HB3 H 1 1.977 . . . . . . . A 24 LEU HB3 . 34416 1 124 . 1 . 1 24 24 LEU HD11 H 1 0.867 . . . . . . . A 24 LEU HD11 . 34416 1 125 . 1 . 1 24 24 LEU HD12 H 1 0.867 . . . . . . . A 24 LEU HD12 . 34416 1 126 . 1 . 1 24 24 LEU HD13 H 1 0.867 . . . . . . . A 24 LEU HD13 . 34416 1 127 . 1 . 1 24 24 LEU HD21 H 1 0.867 . . . . . . . A 24 LEU HD21 . 34416 1 128 . 1 . 1 24 24 LEU HD22 H 1 0.867 . . . . . . . A 24 LEU HD22 . 34416 1 129 . 1 . 1 24 24 LEU HD23 H 1 0.867 . . . . . . . A 24 LEU HD23 . 34416 1 stop_ save_