################################### # 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 36177 _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 $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' 1 $sample_1 isotropic 36177 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36177 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 36177 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.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 2 2 LYS H H 1 9.086 0.000 . . . . . . A 2 LYS H . 36177 1 2 . 1 1 2 2 LYS HA H 1 4.365 0.000 . . . . . . A 2 LYS HA . 36177 1 3 . 1 1 2 2 LYS HB2 H 1 1.665 0.000 . . . . . . A 2 LYS HB2 . 36177 1 4 . 1 1 2 2 LYS HB3 H 1 1.665 0.000 . . . . . . A 2 LYS HB3 . 36177 1 5 . 1 1 2 2 LYS HG2 H 1 1.115 0.000 . . . . . . A 2 LYS HG2 . 36177 1 6 . 1 1 2 2 LYS HG3 H 1 1.115 0.000 . . . . . . A 2 LYS HG3 . 36177 1 7 . 1 1 2 2 LYS HD2 H 1 1.487 0.000 . . . . . . A 2 LYS HD2 . 36177 1 8 . 1 1 2 2 LYS HD3 H 1 1.487 0.000 . . . . . . A 2 LYS HD3 . 36177 1 9 . 1 1 3 3 ARG H H 1 9.086 0.000 . . . . . . A 3 ARG H . 36177 1 10 . 1 1 3 3 ARG HA H 1 4.404 0.000 . . . . . . A 3 ARG HA . 36177 1 11 . 1 1 3 3 ARG HB2 H 1 1.672 0.000 . . . . . . A 3 ARG HB2 . 36177 1 12 . 1 1 3 3 ARG HB3 H 1 1.658 0.000 . . . . . . A 3 ARG HB3 . 36177 1 13 . 1 1 3 3 ARG HG2 H 1 1.305 0.000 . . . . . . A 3 ARG HG2 . 36177 1 14 . 1 1 3 3 ARG HG3 H 1 1.178 0.000 . . . . . . A 3 ARG HG3 . 36177 1 15 . 1 1 3 3 ARG HD2 H 1 3.082 0.000 . . . . . . A 3 ARG HD2 . 36177 1 16 . 1 1 3 3 ARG HD3 H 1 3.060 0.000 . . . . . . A 3 ARG HD3 . 36177 1 17 . 1 1 4 4 LYS H H 1 8.679 0.000 . . . . . . A 4 LYS H . 36177 1 18 . 1 1 4 4 LYS HA H 1 3.941 0.000 . . . . . . A 4 LYS HA . 36177 1 19 . 1 1 4 4 LYS HB2 H 1 1.748 0.000 . . . . . . A 4 LYS HB2 . 36177 1 20 . 1 1 4 4 LYS HB3 H 1 1.658 0.000 . . . . . . A 4 LYS HB3 . 36177 1 21 . 1 1 4 4 LYS HG2 H 1 1.324 0.000 . . . . . . A 4 LYS HG2 . 36177 1 22 . 1 1 4 4 LYS HG3 H 1 1.178 0.000 . . . . . . A 4 LYS HG3 . 36177 1 23 . 1 1 4 4 LYS HD2 H 1 1.520 0.000 . . . . . . A 4 LYS HD2 . 36177 1 24 . 1 1 4 4 LYS HD3 H 1 1.520 0.000 . . . . . . A 4 LYS HD3 . 36177 1 25 . 1 1 4 4 LYS HE2 H 1 3.016 0.000 . . . . . . A 4 LYS HE2 . 36177 1 26 . 1 1 4 4 LYS HE3 H 1 3.016 0.000 . . . . . . A 4 LYS HE3 . 36177 1 27 . 1 1 5 5 GLY H H 1 8.465 0.000 . . . . . . A 5 GLY H . 36177 1 28 . 1 1 5 5 GLY HA2 H 1 3.560 0.000 . . . . . . A 5 GLY HA2 . 36177 1 29 . 1 1 5 5 GLY HA3 H 1 3.560 0.000 . . . . . . A 5 GLY HA3 . 36177 1 30 . 1 1 6 6 SER H H 1 7.745 0.000 . . . . . . A 6 SER H . 36177 1 31 . 1 1 6 6 SER HA H 1 4.307 0.000 . . . . . . A 6 SER HA . 36177 1 32 . 1 1 6 6 SER HB2 H 1 3.710 0.000 . . . . . . A 6 SER HB2 . 36177 1 33 . 1 1 6 6 SER HB3 H 1 3.641 0.000 . . . . . . A 6 SER HB3 . 36177 1 34 . 1 1 7 7 SER H H 1 8.547 0.000 . . . . . . A 7 SER H . 36177 1 35 . 1 1 7 7 SER HA H 1 4.727 0.000 . . . . . . A 7 SER HA . 36177 1 36 . 1 1 7 7 SER HB2 H 1 3.725 0.000 . . . . . . A 7 SER HB2 . 36177 1 37 . 1 1 7 7 SER HB3 H 1 3.686 0.000 . . . . . . A 7 SER HB3 . 36177 1 38 . 1 1 8 8 CYS H H 1 8.014 0.000 . . . . . . A 8 CYS H . 36177 1 39 . 1 1 8 8 CYS HA H 1 4.726 0.000 . . . . . . A 8 CYS HA . 36177 1 40 . 1 1 8 8 CYS HB2 H 1 2.930 0.000 . . . . . . A 8 CYS HB2 . 36177 1 41 . 1 1 8 8 CYS HB3 H 1 2.758 0.000 . . . . . . A 8 CYS HB3 . 36177 1 42 . 1 1 9 9 ARG H H 1 8.359 0.000 . . . . . . A 9 ARG H . 36177 1 43 . 1 1 9 9 ARG HA H 1 4.315 0.000 . . . . . . A 9 ARG HA . 36177 1 44 . 1 1 9 9 ARG HB2 H 1 1.650 0.000 . . . . . . A 9 ARG HB2 . 36177 1 45 . 1 1 9 9 ARG HB3 H 1 1.650 0.000 . . . . . . A 9 ARG HB3 . 36177 1 46 . 1 1 9 9 ARG HG2 H 1 1.499 0.000 . . . . . . A 9 ARG HG2 . 36177 1 47 . 1 1 9 9 ARG HG3 H 1 1.393 0.000 . . . . . . A 9 ARG HG3 . 36177 1 48 . 1 1 9 9 ARG HD2 H 1 2.945 0.000 . . . . . . A 9 ARG HD2 . 36177 1 49 . 1 1 9 9 ARG HD3 H 1 2.945 0.000 . . . . . . A 9 ARG HD3 . 36177 1 50 . 1 1 9 9 ARG HE H 1 7.003 0.000 . . . . . . A 9 ARG HE . 36177 1 51 . 1 1 10 10 ARG H H 1 8.745 0.000 . . . . . . A 10 ARG H . 36177 1 52 . 1 1 10 10 ARG HA H 1 3.772 0.000 . . . . . . A 10 ARG HA . 36177 1 53 . 1 1 10 10 ARG HB2 H 1 1.669 0.000 . . . . . . A 10 ARG HB2 . 36177 1 54 . 1 1 10 10 ARG HB3 H 1 1.669 0.000 . . . . . . A 10 ARG HB3 . 36177 1 55 . 1 1 10 10 ARG HG2 H 1 1.489 0.000 . . . . . . A 10 ARG HG2 . 36177 1 56 . 1 1 10 10 ARG HG3 H 1 1.402 0.000 . . . . . . A 10 ARG HG3 . 36177 1 57 . 1 1 10 10 ARG HD2 H 1 3.067 0.000 . . . . . . A 10 ARG HD2 . 36177 1 58 . 1 1 10 10 ARG HD3 H 1 3.011 0.000 . . . . . . A 10 ARG HD3 . 36177 1 59 . 1 1 10 10 ARG HE H 1 7.078 0.000 . . . . . . A 10 ARG HE . 36177 1 60 . 1 1 11 11 THR H H 1 7.554 0.000 . . . . . . A 11 THR H . 36177 1 61 . 1 1 11 11 THR HA H 1 4.247 0.000 . . . . . . A 11 THR HA . 36177 1 62 . 1 1 11 11 THR HB H 1 3.861 0.000 . . . . . . A 11 THR HB . 36177 1 63 . 1 1 11 11 THR HG21 H 1 0.996 0.000 . . . . . . A 11 THR HG21 . 36177 1 64 . 1 1 11 11 THR HG22 H 1 0.996 0.000 . . . . . . A 11 THR HG22 . 36177 1 65 . 1 1 11 11 THR HG23 H 1 0.996 0.000 . . . . . . A 11 THR HG23 . 36177 1 66 . 1 1 12 12 SER H H 1 7.519 0.000 . . . . . . A 12 SER H . 36177 1 67 . 1 1 12 12 SER HA H 1 4.206 0.000 . . . . . . A 12 SER HA . 36177 1 68 . 1 1 12 12 SER HB2 H 1 3.608 0.000 . . . . . . A 12 SER HB2 . 36177 1 69 . 1 1 12 12 SER HB3 H 1 3.564 0.000 . . . . . . A 12 SER HB3 . 36177 1 70 . 1 1 13 13 TYR H H 1 7.924 0.000 . . . . . . A 13 TYR H . 36177 1 71 . 1 1 13 13 TYR HA H 1 4.390 0.000 . . . . . . A 13 TYR HA . 36177 1 72 . 1 1 13 13 TYR HB2 H 1 3.038 0.000 . . . . . . A 13 TYR HB2 . 36177 1 73 . 1 1 13 13 TYR HB3 H 1 2.721 0.000 . . . . . . A 13 TYR HB3 . 36177 1 74 . 1 1 13 13 TYR HD1 H 1 6.906 0.000 . . . . . . A 13 TYR HD1 . 36177 1 75 . 1 1 13 13 TYR HD2 H 1 6.891 0.000 . . . . . . A 13 TYR HD2 . 36177 1 76 . 1 1 14 14 ASP H H 1 7.918 0.000 . . . . . . A 14 ASP H . 36177 1 77 . 1 1 14 14 ASP HA H 1 4.208 0.000 . . . . . . A 14 ASP HA . 36177 1 78 . 1 1 14 14 ASP HB2 H 1 3.600 0.000 . . . . . . A 14 ASP HB2 . 36177 1 79 . 1 1 14 14 ASP HB3 H 1 3.563 0.000 . . . . . . A 14 ASP HB3 . 36177 1 80 . 1 1 15 15 CYS H H 1 7.932 0.000 . . . . . . A 15 CYS H . 36177 1 81 . 1 1 15 15 CYS HA H 1 4.597 0.000 . . . . . . A 15 CYS HA . 36177 1 82 . 1 1 15 15 CYS HB2 H 1 2.724 0.000 . . . . . . A 15 CYS HB2 . 36177 1 83 . 1 1 15 15 CYS HB3 H 1 2.402 0.000 . . . . . . A 15 CYS HB3 . 36177 1 84 . 1 1 16 16 CYS H H 1 8.346 0.000 . . . . . . A 16 CYS H . 36177 1 85 . 1 1 16 16 CYS HA H 1 4.659 0.000 . . . . . . A 16 CYS HA . 36177 1 86 . 1 1 16 16 CYS HB2 H 1 2.967 0.000 . . . . . . A 16 CYS HB2 . 36177 1 87 . 1 1 16 16 CYS HB3 H 1 2.454 0.000 . . . . . . A 16 CYS HB3 . 36177 1 88 . 1 1 17 17 THR H H 1 8.062 0.000 . . . . . . A 17 THR H . 36177 1 89 . 1 1 17 17 THR HA H 1 4.265 0.000 . . . . . . A 17 THR HA . 36177 1 90 . 1 1 17 17 THR HB H 1 3.924 0.000 . . . . . . A 17 THR HB . 36177 1 91 . 1 1 17 17 THR HG21 H 1 0.931 0.000 . . . . . . A 17 THR HG21 . 36177 1 92 . 1 1 17 17 THR HG22 H 1 0.931 0.000 . . . . . . A 17 THR HG22 . 36177 1 93 . 1 1 17 17 THR HG23 H 1 0.931 0.000 . . . . . . A 17 THR HG23 . 36177 1 94 . 1 1 18 18 GLY H H 1 8.203 0.000 . . . . . . A 18 GLY H . 36177 1 95 . 1 1 18 18 GLY HA2 H 1 3.900 0.000 . . . . . . A 18 GLY HA2 . 36177 1 96 . 1 1 18 18 GLY HA3 H 1 3.626 0.000 . . . . . . A 18 GLY HA3 . 36177 1 97 . 1 1 19 19 SER H H 1 8.053 0.000 . . . . . . A 19 SER H . 36177 1 98 . 1 1 19 19 SER HA H 1 4.484 0.000 . . . . . . A 19 SER HA . 36177 1 99 . 1 1 19 19 SER HB2 H 1 3.588 0.000 . . . . . . A 19 SER HB2 . 36177 1 100 . 1 1 19 19 SER HB3 H 1 3.507 0.000 . . . . . . A 19 SER HB3 . 36177 1 101 . 1 1 20 20 CYS H H 1 8.530 0.000 . . . . . . A 20 CYS H . 36177 1 102 . 1 1 20 20 CYS HA H 1 4.493 0.000 . . . . . . A 20 CYS HA . 36177 1 103 . 1 1 20 20 CYS HB2 H 1 2.652 0.000 . . . . . . A 20 CYS HB2 . 36177 1 104 . 1 1 20 20 CYS HB3 H 1 2.652 0.000 . . . . . . A 20 CYS HB3 . 36177 1 105 . 1 1 21 21 ARG H H 1 8.404 0.000 . . . . . . A 21 ARG H . 36177 1 106 . 1 1 21 21 ARG HA H 1 4.422 0.000 . . . . . . A 21 ARG HA . 36177 1 107 . 1 1 21 21 ARG HB2 H 1 1.566 0.000 . . . . . . A 21 ARG HB2 . 36177 1 108 . 1 1 21 21 ARG HB3 H 1 1.566 0.000 . . . . . . A 21 ARG HB3 . 36177 1 109 . 1 1 21 21 ARG HG2 H 1 1.401 0.000 . . . . . . A 21 ARG HG2 . 36177 1 110 . 1 1 21 21 ARG HG3 H 1 1.301 0.000 . . . . . . A 21 ARG HG3 . 36177 1 111 . 1 1 21 21 ARG HD2 H 1 2.984 0.000 . . . . . . A 21 ARG HD2 . 36177 1 112 . 1 1 21 21 ARG HD3 H 1 2.984 0.000 . . . . . . A 21 ARG HD3 . 36177 1 113 . 1 1 21 21 ARG HE H 1 6.993 0.000 . . . . . . A 21 ARG HE . 36177 1 114 . 1 1 22 22 ASN H H 1 9.288 0.000 . . . . . . A 22 ASN H . 36177 1 115 . 1 1 22 22 ASN HA H 1 4.171 0.000 . . . . . . A 22 ASN HA . 36177 1 116 . 1 1 22 22 ASN HB2 H 1 2.825 0.000 . . . . . . A 22 ASN HB2 . 36177 1 117 . 1 1 22 22 ASN HB3 H 1 2.600 0.000 . . . . . . A 22 ASN HB3 . 36177 1 118 . 1 1 23 23 GLY H H 1 8.197 0.000 . . . . . . A 23 GLY H . 36177 1 119 . 1 1 23 23 GLY HA2 H 1 3.928 0.000 . . . . . . A 23 GLY HA2 . 36177 1 120 . 1 1 23 23 GLY HA3 H 1 3.600 0.000 . . . . . . A 23 GLY HA3 . 36177 1 121 . 1 1 24 24 LYS H H 1 7.533 0.000 . . . . . . A 24 LYS H . 36177 1 122 . 1 1 24 24 LYS HA H 1 5.067 0.000 . . . . . . A 24 LYS HA . 36177 1 123 . 1 1 24 24 LYS HB2 H 1 1.445 0.000 . . . . . . A 24 LYS HB2 . 36177 1 124 . 1 1 24 24 LYS HB3 H 1 1.280 0.000 . . . . . . A 24 LYS HB3 . 36177 1 125 . 1 1 24 24 LYS HG2 H 1 1.168 0.000 . . . . . . A 24 LYS HG2 . 36177 1 126 . 1 1 24 24 LYS HG3 H 1 1.058 0.000 . . . . . . A 24 LYS HG3 . 36177 1 127 . 1 1 24 24 LYS HD2 H 1 1.288 0.000 . . . . . . A 24 LYS HD2 . 36177 1 128 . 1 1 24 24 LYS HD3 H 1 1.288 0.000 . . . . . . A 24 LYS HD3 . 36177 1 129 . 1 1 24 24 LYS HZ1 H 1 6.787 0.000 . . . . . . A 24 LYS HZ1 . 36177 1 130 . 1 1 24 24 LYS HZ2 H 1 6.787 0.000 . . . . . . A 24 LYS HZ2 . 36177 1 131 . 1 1 24 24 LYS HZ3 H 1 6.787 0.000 . . . . . . A 24 LYS HZ3 . 36177 1 132 . 1 1 25 25 CYS H H 1 8.592 0.000 . . . . . . A 25 CYS H . 36177 1 133 . 1 1 25 25 CYS HA H 1 4.641 0.000 . . . . . . A 25 CYS HA . 36177 1 134 . 1 1 25 25 CYS HB2 H 1 3.060 0.000 . . . . . . A 25 CYS HB2 . 36177 1 135 . 1 1 25 25 CYS HB3 H 1 2.587 0.000 . . . . . . A 25 CYS HB3 . 36177 1 stop_ save_