################################### # 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 31145 _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' . . . 31145 1 2 '2D 1H-1H NOESY' . . . 31145 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 CYS H H 1 8.565 0 . 1 . . . . A 1 CYS H1 . 31145 1 2 . 1 . 1 1 1 CYS HA H 1 4.227 0 . 1 . . . . A 1 CYS HA . 31145 1 3 . 1 . 1 1 1 CYS HB2 H 1 2.858 0 . 2 . . . . A 1 CYS HB2 . 31145 1 4 . 1 . 1 1 1 CYS HB3 H 1 2.760 0 . 2 . . . . A 1 CYS HB3 . 31145 1 5 . 1 . 1 2 2 GLY H H 1 8.568 0 . 1 . . . . A 2 GLY H . 31145 1 6 . 1 . 1 2 2 GLY HA2 H 1 3.953 0 . 2 . . . . A 2 GLY HA2 . 31145 1 7 . 1 . 1 2 2 GLY HA3 H 1 3.757 0 . 2 . . . . A 2 GLY HA3 . 31145 1 8 . 1 . 1 3 3 CYS H H 1 7.912 0 . 1 . . . . A 3 CYS H . 31145 1 9 . 1 . 1 3 3 CYS HA H 1 4.501 0 . 1 . . . . A 3 CYS HA . 31145 1 10 . 1 . 1 3 3 CYS HB2 H 1 2.819 0 . 2 . . . . A 3 CYS HB2 . 31145 1 11 . 1 . 1 3 3 CYS HB3 H 1 2.819 0 . 2 . . . . A 3 CYS HB3 . 31145 1 12 . 1 . 1 4 4 MET H H 1 8.436 0 . 1 . . . . A 4 MET H . 31145 1 13 . 1 . 1 4 4 MET HA H 1 4.637 0 . 1 . . . . A 4 MET HA . 31145 1 14 . 1 . 1 4 4 MET HB2 H 1 1.880 0 . 2 . . . . A 4 MET HB2 . 31145 1 15 . 1 . 1 4 4 MET HB3 H 1 1.860 0 . 2 . . . . A 4 MET HB3 . 31145 1 16 . 1 . 1 4 4 MET HG2 H 1 2.447 0 . 2 . . . . A 4 MET HG2 . 31145 1 17 . 1 . 1 4 4 MET HG3 H 1 2.369 0 . 2 . . . . A 4 MET HG3 . 31145 1 18 . 1 . 1 5 5 ARG H H 1 8.560 0 . 1 . . . . A 5 ARG H . 31145 1 19 . 1 . 1 5 5 ARG HA H 1 4.520 0 . 1 . . . . A 5 ARG HA . 31145 1 20 . 1 . 1 5 5 ARG HB2 H 1 1.684 0 . 2 . . . . A 5 ARG HB2 . 31145 1 21 . 1 . 1 5 5 ARG HB3 H 1 1.626 0 . 2 . . . . A 5 ARG HB3 . 31145 1 22 . 1 . 1 5 5 ARG HG2 H 1 1.469 0 . 2 . . . . A 5 ARG HG2 . 31145 1 23 . 1 . 1 5 5 ARG HG3 H 1 1.469 0 . 2 . . . . A 5 ARG HG3 . 31145 1 24 . 1 . 1 5 5 ARG HD2 H 1 3.073 0 . 2 . . . . A 5 ARG HD2 . 31145 1 25 . 1 . 1 5 5 ARG HD3 H 1 3.073 0 . 2 . . . . A 5 ARG HD3 . 31145 1 26 . 1 . 1 5 5 ARG HE H 1 7.040 0 . 1 . . . . A 5 ARG HE . 31145 1 27 . 1 . 1 6 6 VAL H H 1 8.326 0 . 1 . . . . A 6 VAL H . 31145 1 28 . 1 . 1 6 6 VAL HA H 1 4.129 0 . 1 . . . . A 6 VAL HA . 31145 1 29 . 1 . 1 6 6 VAL HB H 1 1.821 0 . 1 . . . . A 6 VAL HB . 31145 1 30 . 1 . 1 6 6 VAL HG11 H 1 0.863 0 . 1 . . . . A 6 VAL HG11 . 31145 1 31 . 1 . 1 6 6 VAL HG12 H 1 0.863 0 . 1 . . . . A 6 VAL HG12 . 31145 1 32 . 1 . 1 6 6 VAL HG13 H 1 0.863 0 . 1 . . . . A 6 VAL HG13 . 31145 1 33 . 1 . 1 6 6 VAL HG21 H 1 0.628 0 . 1 . . . . A 6 VAL HG21 . 31145 1 34 . 1 . 1 6 6 VAL HG22 H 1 0.628 0 . 1 . . . . A 6 VAL HG22 . 31145 1 35 . 1 . 1 6 6 VAL HG23 H 1 0.628 0 . 1 . . . . A 6 VAL HG23 . 31145 1 36 . 1 . 1 7 7 THR H H 1 8.185 0 . 1 . . . . A 7 THR H . 31145 1 37 . 1 . 1 7 7 THR HA H 1 4.461 0 . 1 . . . . A 7 THR HA . 31145 1 38 . 1 . 1 7 7 THR HB H 1 5.048 0 . 1 . . . . A 7 THR HB . 31145 1 39 . 1 . 1 7 7 THR HG21 H 1 0.961 0 . 1 . . . . A 7 THR HG21 . 31145 1 40 . 1 . 1 7 7 THR HG22 H 1 0.961 0 . 1 . . . . A 7 THR HG22 . 31145 1 41 . 1 . 1 7 7 THR HG23 H 1 0.961 0 . 1 . . . . A 7 THR HG23 . 31145 1 42 . 1 . 1 8 8 TYR H H 1 8.580 0 . 1 . . . . A 8 TYR H . 31145 1 43 . 1 . 1 8 8 TYR HA H 1 4.852 0 . 1 . . . . A 8 TYR HA . 31145 1 44 . 1 . 1 8 8 TYR HB2 H 1 2.956 0 . 2 . . . . A 8 TYR HB2 . 31145 1 45 . 1 . 1 8 8 TYR HB3 H 1 2.643 0 . 2 . . . . A 8 TYR HB3 . 31145 1 46 . 1 . 1 8 8 TYR HD1 H 1 7.024 0 . 3 . . . . A 8 TYR HD1 . 31145 1 47 . 1 . 1 8 8 TYR HD2 H 1 7.024 0 . 3 . . . . A 8 TYR HD2 . 31145 1 48 . 1 . 1 8 8 TYR HE1 H 1 6.652 0 . 3 . . . . A 8 TYR HE1 . 31145 1 49 . 1 . 1 8 8 TYR HE2 H 1 6.652 0 . 3 . . . . A 8 TYR HE2 . 31145 1 50 . 1 . 1 9 9 PRO HA H 1 4.318 0 . 1 . . . . A 9 PRO HA . 31145 1 51 . 1 . 1 9 9 PRO HB2 H 1 2.153 0 . 2 . . . . A 9 PRO HB2 . 31145 1 52 . 1 . 1 9 9 PRO HB3 H 1 1.821 0 . 2 . . . . A 9 PRO HB3 . 31145 1 53 . 1 . 1 9 9 PRO HD2 H 1 3.581 0 . 2 . . . . A 9 PRO HD2 . 31145 1 54 . 1 . 1 9 9 PRO HD3 H 1 3.288 0 . 2 . . . . A 9 PRO HD3 . 31145 1 55 . 1 . 1 10 10 ASP H H 1 8.589 0 . 1 . . . . A 10 ASP H . 31145 1 56 . 1 . 1 10 10 ASP HA H 1 4.677 0 . 1 . . . . A 10 ASP HA . 31145 1 57 . 1 . 1 10 10 ASP HB2 H 1 2.858 0 . 2 . . . . A 10 ASP HB2 . 31145 1 58 . 1 . 1 10 10 ASP HB3 H 1 2.701 0 . 2 . . . . A 10 ASP HB3 . 31145 1 59 . 1 . 1 11 11 GLY H H 1 8.294 0 . 1 . . . . A 11 GLY H . 31145 1 60 . 1 . 1 11 11 GLY HA2 H 1 3.933 0 . 2 . . . . A 11 GLY HA2 . 31145 1 61 . 1 . 1 11 11 GLY HA3 H 1 3.757 0 . 2 . . . . A 11 GLY HA3 . 31145 1 62 . 1 . 1 12 12 GLN H H 1 8.164 0 . 1 . . . . A 12 GLN H . 31145 1 63 . 1 . 1 12 12 GLN HA H 1 4.109 0 . 1 . . . . A 12 GLN HA . 31145 1 64 . 1 . 1 12 12 GLN HB2 H 1 1.821 0 . 2 . . . . A 12 GLN HB2 . 31145 1 65 . 1 . 1 12 12 GLN HB3 H 1 1.821 0 . 2 . . . . A 12 GLN HB3 . 31145 1 66 . 1 . 1 12 12 GLN HG2 H 1 2.173 0 . 2 . . . . A 12 GLN HG2 . 31145 1 67 . 1 . 1 12 12 GLN HG3 H 1 2.076 0 . 2 . . . . A 12 GLN HG3 . 31145 1 68 . 1 . 1 13 13 LYS H H 1 7.757 0 . 1 . . . . A 13 LYS H . 31145 1 69 . 1 . 1 13 13 LYS HA H 1 4.501 0 . 1 . . . . A 13 LYS HA . 31145 1 70 . 1 . 1 13 13 LYS HB2 H 1 1.704 0 . 2 . . . . A 13 LYS HB2 . 31145 1 71 . 1 . 1 13 13 LYS HB3 H 1 1.567 0 . 2 . . . . A 13 LYS HB3 . 31145 1 72 . 1 . 1 13 13 LYS HG2 H 1 1.313 0 . 2 . . . . A 13 LYS HG2 . 31145 1 73 . 1 . 1 13 13 LYS HG3 H 1 1.313 0 . 2 . . . . A 13 LYS HG3 . 31145 1 74 . 1 . 1 13 13 LYS HD2 H 1 1.567 0 . 2 . . . . A 13 LYS HD2 . 31145 1 75 . 1 . 1 13 13 LYS HD3 H 1 1.567 0 . 2 . . . . A 13 LYS HD3 . 31145 1 76 . 1 . 1 13 13 LYS HE2 H 1 2.877 0 . 2 . . . . A 13 LYS HE2 . 31145 1 77 . 1 . 1 13 13 LYS HE3 H 1 2.877 0 . 2 . . . . A 13 LYS HE3 . 31145 1 78 . 1 . 1 14 14 PRO HA H 1 4.290 0 . 1 . . . . A 14 PRO HA . 31145 1 79 . 1 . 1 14 14 PRO HB2 H 1 2.193 0 . 2 . . . . A 14 PRO HB2 . 31145 1 80 . 1 . 1 14 14 PRO HB3 H 1 1.958 0 . 2 . . . . A 14 PRO HB3 . 31145 1 81 . 1 . 1 14 14 PRO HG2 H 1 1.900 0 . 2 . . . . A 14 PRO HG2 . 31145 1 82 . 1 . 1 14 14 PRO HG3 H 1 1.821 0 . 2 . . . . A 14 PRO HG3 . 31145 1 83 . 1 . 1 14 14 PRO HD2 H 1 3.699 0 . 2 . . . . A 14 PRO HD2 . 31145 1 84 . 1 . 1 14 14 PRO HD3 H 1 3.523 0 . 2 . . . . A 14 PRO HD3 . 31145 1 85 . 1 . 1 15 15 GLY H H 1 8.485 0 . 1 . . . . A 15 GLY H . 31145 1 86 . 1 . 1 15 15 GLY HA2 H 1 3.933 0 . 2 . . . . A 15 GLY HA2 . 31145 1 87 . 1 . 1 15 15 GLY HA3 H 1 3.816 0 . 2 . . . . A 15 GLY HA3 . 31145 1 88 . 1 . 1 16 16 GLN H H 1 7.920 0 . 1 . . . . A 16 GLN H . 31145 1 89 . 1 . 1 16 16 GLN HA H 1 4.442 0 . 1 . . . . A 16 GLN HA . 31145 1 90 . 1 . 1 16 16 GLN HB2 H 1 2.076 0 . 2 . . . . A 16 GLN HB2 . 31145 1 91 . 1 . 1 16 16 GLN HB3 H 1 1.900 0 . 2 . . . . A 16 GLN HB3 . 31145 1 92 . 1 . 1 16 16 GLN HG2 H 1 2.232 0 . 2 . . . . A 16 GLN HG2 . 31145 1 93 . 1 . 1 16 16 GLN HG3 H 1 2.232 0 . 2 . . . . A 16 GLN HG3 . 31145 1 94 . 1 . 1 17 17 SER H H 1 8.317 0 . 1 . . . . A 17 SER H . 31145 1 95 . 1 . 1 17 17 SER HA H 1 4.657 0 . 1 . . . . A 17 SER HA . 31145 1 96 . 1 . 1 17 17 SER HB2 H 1 3.795 0 . 2 . . . . A 17 SER HB2 . 31145 1 97 . 1 . 1 17 17 SER HB3 H 1 3.760 0 . 2 . . . . A 17 SER HB3 . 31145 1 98 . 1 . 1 18 18 ASP H H 1 8.694 0 . 1 . . . . A 18 ASP H . 31145 1 99 . 1 . 1 18 18 ASP HA H 1 4.872 0 . 1 . . . . A 18 ASP HA . 31145 1 100 . 1 . 1 18 18 ASP HB2 H 1 3.053 0 . 2 . . . . A 18 ASP HB2 . 31145 1 101 . 1 . 1 18 18 ASP HB3 H 1 2.780 0 . 2 . . . . A 18 ASP HB3 . 31145 1 102 . 1 . 1 19 19 VAL H H 1 8.301 0 . 1 . . . . A 19 VAL H . 31145 1 103 . 1 . 1 19 19 VAL HA H 1 4.657 0 . 1 . . . . A 19 VAL HA . 31145 1 104 . 1 . 1 19 19 VAL HB H 1 1.841 0 . 1 . . . . A 19 VAL HB . 31145 1 105 . 1 . 1 19 19 VAL HG11 H 1 0.765 0 . 2 . . . . A 19 VAL HG11 . 31145 1 106 . 1 . 1 19 19 VAL HG12 H 1 0.765 0 . 2 . . . . A 19 VAL HG12 . 31145 1 107 . 1 . 1 19 19 VAL HG13 H 1 0.765 0 . 2 . . . . A 19 VAL HG13 . 31145 1 108 . 1 . 1 19 19 VAL HG21 H 1 0.765 0 . 2 . . . . A 19 VAL HG21 . 31145 1 109 . 1 . 1 19 19 VAL HG22 H 1 0.765 0 . 2 . . . . A 19 VAL HG22 . 31145 1 110 . 1 . 1 19 19 VAL HG23 H 1 0.765 0 . 2 . . . . A 19 VAL HG23 . 31145 1 111 . 1 . 1 20 20 GLU H H 1 8.682 0 . 1 . . . . A 20 GLU H . 31145 1 112 . 1 . 1 20 20 GLU HA H 1 4.501 0 . 1 . . . . A 20 GLU HA . 31145 1 113 . 1 . 1 20 20 GLU HB2 H 1 1.900 0 . 2 . . . . A 20 GLU HB2 . 31145 1 114 . 1 . 1 20 20 GLU HB3 H 1 1.743 0 . 2 . . . . A 20 GLU HB3 . 31145 1 115 . 1 . 1 20 20 GLU HG2 H 1 2.232 0 . 2 . . . . A 20 GLU HG2 . 31145 1 116 . 1 . 1 20 20 GLU HG3 H 1 2.232 0 . 2 . . . . A 20 GLU HG3 . 31145 1 117 . 1 . 1 21 21 LYS H H 1 8.418 0 . 1 . . . . A 21 LYS H . 31145 1 118 . 1 . 1 21 21 LYS HA H 1 4.481 0 . 1 . . . . A 21 LYS HA . 31145 1 119 . 1 . 1 21 21 LYS HB2 H 1 1.743 0 . 2 . . . . A 21 LYS HB2 . 31145 1 120 . 1 . 1 21 21 LYS HB3 H 1 1.626 0 . 2 . . . . A 21 LYS HB3 . 31145 1 121 . 1 . 1 21 21 LYS HG2 H 1 1.313 0 . 2 . . . . A 21 LYS HG2 . 31145 1 122 . 1 . 1 21 21 LYS HG3 H 1 1.313 0 . 2 . . . . A 21 LYS HG3 . 31145 1 123 . 1 . 1 21 21 LYS HD2 H 1 1.567 0 . 2 . . . . A 21 LYS HD2 . 31145 1 124 . 1 . 1 21 21 LYS HD3 H 1 1.567 0 . 2 . . . . A 21 LYS HD3 . 31145 1 125 . 1 . 1 21 21 LYS HE2 H 1 2.877 0 . 2 . . . . A 21 LYS HE2 . 31145 1 126 . 1 . 1 21 21 LYS HE3 H 1 2.877 0 . 2 . . . . A 21 LYS HE3 . 31145 1 127 . 1 . 1 22 22 ASP H H 1 8.334 0 . 1 . . . . A 22 ASP H . 31145 1 128 . 1 . 1 22 22 ASP HA H 1 4.461 0 . 1 . . . . A 22 ASP HA . 31145 1 129 . 1 . 1 22 22 ASP HB2 H 1 2.877 0 . 2 . . . . A 22 ASP HB2 . 31145 1 130 . 1 . 1 22 22 ASP HB3 H 1 2.780 0 . 2 . . . . A 22 ASP HB3 . 31145 1 stop_ save_