################################### # 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 50019 _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 1H-1H TOCSY' . . . 50019 1 2 '2D 1H-1H NOESY' . . . 50019 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 ASN H H 1 7.374 0.020 . 1 . . . . . 1 ASN H . 50019 1 2 . 1 . 1 1 1 ASN HA H 1 4.691 0.020 . 1 . . . . . 1 ASN HA . 50019 1 3 . 1 . 1 1 1 ASN HB2 H 1 3.196 0.020 . . . . . . . 1 ASN HB2 . 50019 1 4 . 1 . 1 1 1 ASN HB3 H 1 3.196 0.020 . . . . . . . 1 ASN HB3 . 50019 1 5 . 1 . 1 2 2 ALA H H 1 9.294 0.020 . 1 . . . . . 2 ALA H . 50019 1 6 . 1 . 1 2 2 ALA HA H 1 4.158 0.020 . 1 . . . . . 2 ALA HA . 50019 1 7 . 1 . 1 2 2 ALA HB1 H 1 1.455 0.020 . 1 . . . . . 2 ALA MB . 50019 1 8 . 1 . 1 2 2 ALA HB2 H 1 1.455 0.020 . 1 . . . . . 2 ALA MB . 50019 1 9 . 1 . 1 2 2 ALA HB3 H 1 1.455 0.020 . 1 . . . . . 2 ALA MB . 50019 1 10 . 1 . 1 3 3 VAL H H 1 8.088 0.020 . 1 . . . . . 3 VAL H . 50019 1 11 . 1 . 1 3 3 VAL HA H 1 3.732 0.020 . 1 . . . . . 3 VAL HA . 50019 1 12 . 1 . 1 3 3 VAL HB H 1 2.136 0.020 . 1 . . . . . 3 VAL HB . 50019 1 13 . 1 . 1 3 3 VAL HG11 H 1 1.024 0.020 . . . . . . . 3 VAL MG1 . 50019 1 14 . 1 . 1 3 3 VAL HG12 H 1 1.024 0.020 . . . . . . . 3 VAL MG1 . 50019 1 15 . 1 . 1 3 3 VAL HG13 H 1 1.024 0.020 . . . . . . . 3 VAL MG1 . 50019 1 16 . 1 . 1 3 3 VAL HG21 H 1 0.956 0.020 . . . . . . . 3 VAL MG2 . 50019 1 17 . 1 . 1 3 3 VAL HG22 H 1 0.956 0.020 . . . . . . . 3 VAL MG2 . 50019 1 18 . 1 . 1 3 3 VAL HG23 H 1 0.956 0.020 . . . . . . . 3 VAL MG2 . 50019 1 19 . 1 . 1 4 4 GLU H H 1 7.869 0.020 . 1 . . . . . 4 GLU H . 50019 1 20 . 1 . 1 4 4 GLU HA H 1 4.061 0.020 . 1 . . . . . 4 GLU HA . 50019 1 21 . 1 . 1 4 4 GLU HB2 H 1 2.078 0.020 . . . . . . . 4 GLU HB2 . 50019 1 22 . 1 . 1 4 4 GLU HB3 H 1 2.078 0.020 . . . . . . . 4 GLU HB3 . 50019 1 23 . 1 . 1 4 4 GLU HG2 H 1 2.391 0.020 . . . . . . . 4 GLU HG2 . 50019 1 24 . 1 . 1 4 4 GLU HG3 H 1 2.346 0.020 . . . . . . . 4 GLU HG3 . 50019 1 25 . 1 . 1 5 5 VAL H H 1 7.714 0.020 . 1 . . . . . 5 VAL H . 50019 1 26 . 1 . 1 5 5 VAL HA H 1 3.791 0.020 . 1 . . . . . 5 VAL HA . 50019 1 27 . 1 . 1 5 5 VAL HB H 1 2.162 0.020 . 1 . . . . . 5 VAL HB . 50019 1 28 . 1 . 1 5 5 VAL HG11 H 1 0.943 0.020 . . . . . . . 5 VAL MG1 . 50019 1 29 . 1 . 1 5 5 VAL HG12 H 1 0.943 0.020 . . . . . . . 5 VAL MG1 . 50019 1 30 . 1 . 1 5 5 VAL HG13 H 1 0.943 0.020 . . . . . . . 5 VAL MG1 . 50019 1 31 . 1 . 1 5 5 VAL HG21 H 1 1.036 0.020 . . . . . . . 5 VAL MG2 . 50019 1 32 . 1 . 1 5 5 VAL HG22 H 1 1.036 0.020 . . . . . . . 5 VAL MG2 . 50019 1 33 . 1 . 1 5 5 VAL HG23 H 1 1.036 0.020 . . . . . . . 5 VAL MG2 . 50019 1 34 . 1 . 1 6 6 LEU H H 1 7.977 0.020 . 1 . . . . . 6 LEU H . 50019 1 35 . 1 . 1 6 6 LEU HA H 1 4.020 0.020 . 1 . . . . . 6 LEU HA . 50019 1 36 . 1 . 1 6 6 LEU HB2 H 1 1.783 0.020 . . . . . . . 6 LEU HB2 . 50019 1 37 . 1 . 1 6 6 LEU HB3 H 1 1.783 0.020 . . . . . . . 6 LEU HB3 . 50019 1 38 . 1 . 1 6 6 LEU HG H 1 1.588 0.020 . 1 . . . . . 6 LEU HG . 50019 1 39 . 1 . 1 6 6 LEU HD11 H 1 0.919 0.020 . . . . . . . 6 LEU MD1 . 50019 1 40 . 1 . 1 6 6 LEU HD12 H 1 0.919 0.020 . . . . . . . 6 LEU MD1 . 50019 1 41 . 1 . 1 6 6 LEU HD13 H 1 0.919 0.020 . . . . . . . 6 LEU MD1 . 50019 1 42 . 1 . 1 6 6 LEU HD21 H 1 0.875 0.020 . . . . . . . 6 LEU MD2 . 50019 1 43 . 1 . 1 6 6 LEU HD22 H 1 0.875 0.020 . . . . . . . 6 LEU MD2 . 50019 1 44 . 1 . 1 6 6 LEU HD23 H 1 0.875 0.020 . . . . . . . 6 LEU MD2 . 50019 1 45 . 1 . 1 7 7 LYS H H 1 7.899 0.020 . 1 . . . . . 7 LYS H . 50019 1 46 . 1 . 1 7 7 LYS HA H 1 4.117 0.020 . 1 . . . . . 7 LYS HA . 50019 1 47 . 1 . 1 7 7 LYS HB2 H 1 1.885 0.020 . . . . . . . 7 LYS HB2 . 50019 1 48 . 1 . 1 7 7 LYS HB3 H 1 1.833 0.020 . . . . . . . 7 LYS HB3 . 50019 1 49 . 1 . 1 7 7 LYS HG2 H 1 1.417 0.020 . . . . . . . 7 LYS HG2 . 50019 1 50 . 1 . 1 7 7 LYS HG3 H 1 1.417 0.020 . . . . . . . 7 LYS HG3 . 50019 1 51 . 1 . 1 7 7 LYS HD2 H 1 1.597 0.020 . . . . . . . 7 LYS HD2 . 50019 1 52 . 1 . 1 7 7 LYS HD3 H 1 1.597 0.020 . . . . . . . 7 LYS HD3 . 50019 1 53 . 1 . 1 7 7 LYS HE2 H 1 2.915 0.020 . . . . . . . 7 LYS HE2 . 50019 1 54 . 1 . 1 7 7 LYS HE3 H 1 2.915 0.020 . . . . . . . 7 LYS HE3 . 50019 1 55 . 1 . 1 7 7 LYS HZ1 H 1 7.687 0.020 . 1 . . . . . 7 LYS QZ . 50019 1 56 . 1 . 1 7 7 LYS HZ2 H 1 7.687 0.020 . 1 . . . . . 7 LYS QZ . 50019 1 57 . 1 . 1 7 7 LYS HZ3 H 1 7.687 0.020 . 1 . . . . . 7 LYS QZ . 50019 1 58 . 1 . 1 8 8 ARG H H 1 7.664 0.020 . 1 . . . . . 8 ARG H . 50019 1 59 . 1 . 1 8 8 ARG HA H 1 4.351 0.020 . 1 . . . . . 8 ARG HA . 50019 1 60 . 1 . 1 8 8 ARG HB2 H 1 1.925 0.020 . . . . . . . 8 ARG HB2 . 50019 1 61 . 1 . 1 8 8 ARG HB3 H 1 1.861 0.020 . . . . . . . 8 ARG HB3 . 50019 1 62 . 1 . 1 8 8 ARG HG2 H 1 1.744 0.020 . . . . . . . 8 ARG HG2 . 50019 1 63 . 1 . 1 8 8 ARG HG3 H 1 1.689 0.020 . . . . . . . 8 ARG HG3 . 50019 1 64 . 1 . 1 8 8 ARG HD2 H 1 3.193 0.020 . . . . . . . 8 ARG HD2 . 50019 1 65 . 1 . 1 8 8 ARG HD3 H 1 3.194 0.020 . . . . . . . 8 ARG HD3 . 50019 1 66 . 1 . 1 8 8 ARG HE H 1 7.374 0.020 . 1 . . . . . 8 ARG HE . 50019 1 67 . 1 . 1 9 9 GLU H H 1 8.008 0.020 . 1 . . . . . 9 GLU H . 50019 1 68 . 1 . 1 9 9 GLU HA H 1 4.623 0.020 . 1 . . . . . 9 GLU HA . 50019 1 69 . 1 . 1 9 9 GLU HB2 H 1 2.089 0.020 . . . . . . . 9 GLU HB2 . 50019 1 70 . 1 . 1 9 9 GLU HB3 H 1 2.089 0.020 . . . . . . . 9 GLU HB3 . 50019 1 71 . 1 . 1 9 9 GLU HG2 H 1 2.387 0.020 . . . . . . . 9 GLU HG2 . 50019 1 72 . 1 . 1 9 9 GLU HG3 H 1 2.387 0.020 . . . . . . . 9 GLU HG3 . 50019 1 73 . 1 . 1 10 10 PRO HA H 1 4.016 0.020 . . . . . . . 10 PRO HA . 50019 1 74 . 1 . 1 10 10 PRO HG2 H 1 2.011 0.020 . . . . . . . 10 PRO HG2 . 50019 1 75 . 1 . 1 10 10 PRO HG3 H 1 2.082 0.020 . . . . . . . 10 PRO HG3 . 50019 1 76 . 1 . 1 10 10 PRO HD2 H 1 3.779 0.020 . . . . . . . 10 PRO HD2 . 50019 1 77 . 1 . 1 10 10 PRO HD3 H 1 3.689 0.020 . . . . . . . 10 PRO HD3 . 50019 1 78 . 1 . 1 11 11 LEU H H 1 8.153 0.020 . 1 . . . . . 11 LEU H . 50019 1 79 . 1 . 1 11 11 LEU HA H 1 4.093 0.020 . 1 . . . . . 11 LEU HA . 50019 1 80 . 1 . 1 11 11 LEU HB2 H 1 1.737 0.020 . . . . . . . 11 LEU HB2 . 50019 1 81 . 1 . 1 11 11 LEU HB3 H 1 1.575 0.020 . . . . . . . 11 LEU HB3 . 50019 1 82 . 1 . 1 11 11 LEU HD11 H 1 0.953 0.020 . . . . . . . 11 LEU MD1 . 50019 1 83 . 1 . 1 11 11 LEU HD12 H 1 0.953 0.020 . . . . . . . 11 LEU MD1 . 50019 1 84 . 1 . 1 11 11 LEU HD13 H 1 0.953 0.020 . . . . . . . 11 LEU MD1 . 50019 1 85 . 1 . 1 11 11 LEU HD21 H 1 0.879 0.020 . . . . . . . 11 LEU MD2 . 50019 1 86 . 1 . 1 11 11 LEU HD22 H 1 0.879 0.020 . . . . . . . 11 LEU MD2 . 50019 1 87 . 1 . 1 11 11 LEU HD23 H 1 0.879 0.020 . . . . . . . 11 LEU MD2 . 50019 1 88 . 1 . 1 12 12 ASN H H 1 8.162 0.020 . 1 . . . . . 12 ASN H . 50019 1 89 . 1 . 1 12 12 ASN HA H 1 4.541 0.020 . 1 . . . . . 12 ASN HA . 50019 1 90 . 1 . 1 12 12 ASN HB2 H 1 2.718 0.020 . . . . . . . 12 ASN HB2 . 50019 1 91 . 1 . 1 12 12 ASN HB3 H 1 2.660 0.020 . . . . . . . 12 ASN HB3 . 50019 1 92 . 1 . 1 12 12 ASN HD21 H 1 7.468 0.020 . . . . . . . 12 ASN HD21 . 50019 1 93 . 1 . 1 12 12 ASN HD22 H 1 7.466 0.020 . . . . . . . 12 ASN HD22 . 50019 1 94 . 1 . 1 13 13 TYR H H 1 7.684 0.020 . 1 . . . . . 13 TYR H . 50019 1 95 . 1 . 1 13 13 TYR HA H 1 4.464 0.020 . 1 . . . . . 13 TYR HA . 50019 1 96 . 1 . 1 13 13 TYR HB2 H 1 3.091 0.020 . . . . . . . 13 TYR HB2 . 50019 1 97 . 1 . 1 13 13 TYR HB3 H 1 2.918 0.020 . . . . . . . 13 TYR HB3 . 50019 1 98 . 1 . 1 13 13 TYR HD1 H 1 7.096 0.020 . . . . . . . 13 TYR HD1 . 50019 1 99 . 1 . 1 13 13 TYR HD2 H 1 7.096 0.020 . . . . . . . 13 TYR HD2 . 50019 1 100 . 1 . 1 13 13 TYR HE1 H 1 6.820 0.020 . . . . . . . 13 TYR HE1 . 50019 1 101 . 1 . 1 13 13 TYR HE2 H 1 6.820 0.020 . . . . . . . 13 TYR HE2 . 50019 1 102 . 1 . 1 14 14 LEU H H 1 7.624 0.020 . 1 . . . . . 14 LEU H . 50019 1 103 . 1 . 1 14 14 LEU HA H 1 4.583 0.020 . 1 . . . . . 14 LEU HA . 50019 1 104 . 1 . 1 14 14 LEU HB2 H 1 1.746 0.020 . . . . . . . 14 LEU HB2 . 50019 1 105 . 1 . 1 14 14 LEU HB3 H 1 1.746 0.020 . . . . . . . 14 LEU HB3 . 50019 1 106 . 1 . 1 14 14 LEU HG H 1 1.418 0.020 . 1 . . . . . 14 LEU HG . 50019 1 107 . 1 . 1 14 14 LEU HD11 H 1 0.949 0.020 . . . . . . . 14 LEU MD1 . 50019 1 108 . 1 . 1 14 14 LEU HD12 H 1 0.949 0.020 . . . . . . . 14 LEU MD1 . 50019 1 109 . 1 . 1 14 14 LEU HD13 H 1 0.949 0.020 . . . . . . . 14 LEU MD1 . 50019 1 110 . 1 . 1 14 14 LEU HD21 H 1 0.918 0.020 . . . . . . . 14 LEU MD2 . 50019 1 111 . 1 . 1 14 14 LEU HD22 H 1 0.918 0.020 . . . . . . . 14 LEU MD2 . 50019 1 112 . 1 . 1 14 14 LEU HD23 H 1 0.918 0.020 . . . . . . . 14 LEU MD2 . 50019 1 113 . 1 . 1 15 15 PRO HA H 1 4.669 0.020 . . . . . . . 15 PRO HA . 50019 1 114 . 1 . 1 15 15 PRO HB2 H 1 2.208 0.020 . . . . . . . 15 PRO HB2 . 50019 1 115 . 1 . 1 15 15 PRO HB3 H 1 2.202 0.020 . . . . . . . 15 PRO HB3 . 50019 1 116 . 1 . 1 15 15 PRO HG2 H 1 1.966 0.020 . . . . . . . 15 PRO HG2 . 50019 1 117 . 1 . 1 15 15 PRO HG3 H 1 2.051 0.020 . . . . . . . 15 PRO HG3 . 50019 1 118 . 1 . 1 15 15 PRO HD2 H 1 3.807 0.020 . . . . . . . 15 PRO HD2 . 50019 1 119 . 1 . 1 15 15 PRO HD3 H 1 3.442 0.020 . . . . . . . 15 PRO HD3 . 50019 1 120 . 1 . 1 16 16 LEU H H 1 7.531 0.020 . 1 . . . . . 16 LEU H . 50019 1 121 . 1 . 1 16 16 LEU HA H 1 4.302 0.020 . 1 . . . . . 16 LEU HA . 50019 1 122 . 1 . 1 16 16 LEU HB2 H 1 1.591 0.020 . . . . . . . 16 LEU HB2 . 50019 1 123 . 1 . 1 16 16 LEU HB3 H 1 1.583 0.020 . . . . . . . 16 LEU HB3 . 50019 1 124 . 1 . 1 16 16 LEU HG H 1 1.590 0.020 . 1 . . . . . 16 LEU HG . 50019 1 125 . 1 . 1 16 16 LEU HD11 H 1 0.914 0.020 . . . . . . . 16 LEU MD1 . 50019 1 126 . 1 . 1 16 16 LEU HD12 H 1 0.914 0.020 . . . . . . . 16 LEU MD1 . 50019 1 127 . 1 . 1 16 16 LEU HD13 H 1 0.914 0.020 . . . . . . . 16 LEU MD1 . 50019 1 128 . 1 . 1 16 16 LEU HD21 H 1 0.876 0.020 . . . . . . . 16 LEU MD2 . 50019 1 129 . 1 . 1 16 16 LEU HD22 H 1 0.876 0.020 . . . . . . . 16 LEU MD2 . 50019 1 130 . 1 . 1 16 16 LEU HD23 H 1 0.876 0.020 . . . . . . . 16 LEU MD2 . 50019 1 stop_ save_