################################### # 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 34306 _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 NOESY' . . . 34306 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 1 1 SER HA H 1 3.458 0.017 . 1 . . 43 . A 1 SER HA . 34306 1 2 . 1 1 1 1 SER HB2 H 1 3.726 0.008 . 1 . . 45 . A 1 SER HB2 . 34306 1 3 . 1 1 1 1 SER HB3 H 1 3.726 0.008 . 1 . . 44 . A 1 SER HB3 . 34306 1 4 . 1 1 1 1 SER CA C 13 57.328 . . 1 . . 22 . A 1 SER CA . 34306 1 5 . 1 1 1 1 SER CB C 13 62.473 . . 1 . . 21 . A 1 SER CB . 34306 1 6 . 1 1 2 2 TRP H H 1 8.809 0.008 . 1 . . 84 . A 2 TRP H . 34306 1 7 . 1 1 2 2 TRP HA H 1 5.161 0.007 . 1 . . 35 . A 2 TRP HA . 34306 1 8 . 1 1 2 2 TRP HB2 H 1 3.033 0.016 . 2 . . 50 . A 2 TRP HB2 . 34306 1 9 . 1 1 2 2 TRP HB3 H 1 2.993 0.028 . 2 . . 49 . A 2 TRP HB3 . 34306 1 10 . 1 1 2 2 TRP HD1 H 1 7.339 0.009 . 1 . . 37 . A 2 TRP HD1 . 34306 1 11 . 1 1 2 2 TRP HE1 H 1 10.238 0.003 . 1 . . 36 . A 2 TRP HE1 . 34306 1 12 . 1 1 2 2 TRP HE3 H 1 7.385 0.012 . 1 . . 94 . A 2 TRP HE3 . 34306 1 13 . 1 1 2 2 TRP HZ2 H 1 7.339 0.01 . 1 . . 134 . A 2 TRP HZ2 . 34306 1 14 . 1 1 2 2 TRP HZ3 H 1 7.127 0.003 . 1 . . 103 . A 2 TRP HZ3 . 34306 1 15 . 1 1 2 2 TRP HH2 H 1 7.201 0.008 . 1 . . 104 . A 2 TRP HH2 . 34306 1 16 . 1 1 2 2 TRP CA C 13 57.250 . . 1 . . 17 . A 2 TRP CA . 34306 1 17 . 1 1 2 2 TRP CB C 13 31.040 . . 1 . . 23 . A 2 TRP CB . 34306 1 18 . 1 1 2 2 TRP CD1 C 13 127.609 . . 1 . . 117 . A 2 TRP CD1 . 34306 1 19 . 1 1 2 2 TRP CE3 C 13 120.064 . . 1 . . 122 . A 2 TRP CE3 . 34306 1 20 . 1 1 2 2 TRP CZ2 C 13 114.851 . . 1 . . 135 . A 2 TRP CZ2 . 34306 1 21 . 1 1 2 2 TRP CZ3 C 13 122.650 . . 1 . . 126 . A 2 TRP CZ3 . 34306 1 22 . 1 1 2 2 TRP CH2 C 13 124.813 . . 1 . . 132 . A 2 TRP CH2 . 34306 1 23 . 1 1 3 3 THR H H 1 9.467 0.005 . 1 . . 34 . A 3 THR H . 34306 1 24 . 1 1 3 3 THR HA H 1 4.820 0.001 . 1 . . 138 . A 3 THR HA . 34306 1 25 . 1 1 3 3 THR HB H 1 3.929 0.007 . 1 . . 72 . A 3 THR HB . 34306 1 26 . 1 1 3 3 THR HG21 H 1 1.048 0.006 . 1 . . 57 . A 3 THR HG21 . 34306 1 27 . 1 1 3 3 THR HG22 H 1 1.048 0.006 . 1 . . 57 . A 3 THR HG22 . 34306 1 28 . 1 1 3 3 THR HG23 H 1 1.048 0.006 . 1 . . 57 . A 3 THR HG23 . 34306 1 29 . 1 1 3 3 THR CB C 13 71.707 . . 1 . . 74 . A 3 THR CB . 34306 1 30 . 1 1 3 3 THR CG2 C 13 21.120 . . 1 . . 24 . A 3 THR CG2 . 34306 1 31 . 1 1 4 4 TRP H H 1 8.710 0.002 . 1 . . 85 . A 4 TRP H . 34306 1 32 . 1 1 4 4 TRP HA H 1 4.566 0.015 . 1 . . 86 . A 4 TRP HA . 34306 1 33 . 1 1 4 4 TRP HB2 H 1 2.839 0.006 . 1 . . 16 . A 4 TRP HB2 . 34306 1 34 . 1 1 4 4 TRP HB3 H 1 1.934 0.007 . 1 . . 15 . A 4 TRP HB3 . 34306 1 35 . 1 1 4 4 TRP HD1 H 1 6.712 0.004 . 1 . . 83 . A 4 TRP HD1 . 34306 1 36 . 1 1 4 4 TRP HE1 H 1 9.792 0.004 . 1 . . 82 . A 4 TRP HE1 . 34306 1 37 . 1 1 4 4 TRP HE3 H 1 5.630 0.008 . 1 . . 96 . A 4 TRP HE3 . 34306 1 38 . 1 1 4 4 TRP HZ2 H 1 7.129 0.006 . 1 . . 93 . A 4 TRP HZ2 . 34306 1 39 . 1 1 4 4 TRP HZ3 H 1 6.479 0.007 . 1 . . 97 . A 4 TRP HZ3 . 34306 1 40 . 1 1 4 4 TRP HH2 H 1 6.874 0.008 . 1 . . 99 . A 4 TRP HH2 . 34306 1 41 . 1 1 4 4 TRP CB C 13 28.791 . . 1 . . 25 . A 4 TRP CB . 34306 1 42 . 1 1 4 4 TRP CD1 C 13 127.387 . . 1 . . 119 . A 4 TRP CD1 . 34306 1 43 . 1 1 4 4 TRP CE3 C 13 120.177 . . 1 . . 116 . A 4 TRP CE3 . 34306 1 44 . 1 1 4 4 TRP CZ2 C 13 113.594 . . 1 . . 127 . A 4 TRP CZ2 . 34306 1 45 . 1 1 4 4 TRP CZ3 C 13 121.378 . . 1 . . 124 . A 4 TRP CZ3 . 34306 1 46 . 1 1 4 4 TRP CH2 C 13 124.541 . . 1 . . 129 . A 4 TRP CH2 . 34306 1 47 . 1 1 5 5 GLU H H 1 8.375 0.005 . 1 . . 87 . A 5 GLU H . 34306 1 48 . 1 1 5 5 GLU HA H 1 4.253 0.003 . 1 . . 42 . A 5 GLU HA . 34306 1 49 . 1 1 5 5 GLU HB2 H 1 1.671 0.011 . 2 . . 11 . A 5 GLU HB2 . 34306 1 50 . 1 1 5 5 GLU HB3 H 1 1.826 0.004 . 2 . . 10 . A 5 GLU HB3 . 34306 1 51 . 1 1 5 5 GLU HG2 H 1 1.974 . . 2 . . 9 . A 5 GLU HG2 . 34306 1 52 . 1 1 5 5 GLU HG3 H 1 2.042 . . 2 . . 8 . A 5 GLU HG3 . 34306 1 53 . 1 1 5 5 GLU CB C 13 32.305 . . 1 . . 28 . A 5 GLU CB . 34306 1 54 . 1 1 6 6 ASN H H 1 9.012 0.007 . 1 . . 41 . A 6 ASN H . 34306 1 55 . 1 1 6 6 ASN HA H 1 4.091 0.012 . 1 . . 46 . A 6 ASN HA . 34306 1 56 . 1 1 6 6 ASN HB2 H 1 2.829 0.008 . 2 . . 7 . A 6 ASN HB2 . 34306 1 57 . 1 1 6 6 ASN HB3 H 1 2.534 0.006 . 2 . . 6 . A 6 ASN HB3 . 34306 1 58 . 1 1 6 6 ASN HD21 H 1 6.576 0.001 . 1 . . 88 . A 6 ASN HD21 . 34306 1 59 . 1 1 6 6 ASN HD22 H 1 7.239 0.002 . 1 . . 89 . A 6 ASN HD22 . 34306 1 60 . 1 1 6 6 ASN CA C 13 53.943 . . 1 . . 76 . A 6 ASN CA . 34306 1 61 . 1 1 6 6 ASN CB C 13 37.615 0.062 . 1 . . 20 . A 6 ASN CB . 34306 1 62 . 1 1 7 7 GLY H H 1 7.425 0.003 . 1 . . 58 . A 7 GLY H . 34306 1 63 . 1 1 7 7 GLY HA2 H 1 3.719 0.013 . 2 . . 40 . A 7 GLY HA2 . 34306 1 64 . 1 1 7 7 GLY HA3 H 1 3.126 0.014 . 2 . . 39 . A 7 GLY HA3 . 34306 1 65 . 1 1 7 7 GLY CA C 13 46.132 . . 1 . . 79 . A 7 GLY CA . 34306 1 66 . 1 1 8 8 LYS H H 1 6.732 0.008 . 1 . . 141 . A 8 LYS H . 34306 1 67 . 1 1 8 8 LYS HA H 1 4.139 0.007 . 1 . . 100 . A 8 LYS HA . 34306 1 68 . 1 1 8 8 LYS HB2 H 1 1.601 0.012 . 2 . . 142 . A 8 LYS HB2 . 34306 1 69 . 1 1 8 8 LYS HB3 H 1 1.574 0.011 . 2 . . 140 . A 8 LYS HB3 . 34306 1 70 . 1 1 8 8 LYS HG2 H 1 1.166 0.019 . 2 . . 147 . A 8 LYS HG2 . 34306 1 71 . 1 1 8 8 LYS HG3 H 1 1.119 0.017 . 2 . . 146 . A 8 LYS HG3 . 34306 1 72 . 1 1 8 8 LYS HD2 H 1 1.567 0.009 . 2 . . 68 . A 8 LYS HD2 . 34306 1 73 . 1 1 8 8 LYS HD3 H 1 1.567 0.009 . 2 . . 67 . A 8 LYS HD3 . 34306 1 74 . 1 1 8 8 LYS HE2 H 1 2.918 0.006 . 1 . . 144 . A 8 LYS HE2 . 34306 1 75 . 1 1 8 8 LYS HE3 H 1 2.918 0.006 . 1 . . 143 . A 8 LYS HE3 . 34306 1 76 . 1 1 8 8 LYS CD C 13 29.069 . . 1 . . 139 . A 8 LYS CD . 34306 1 77 . 1 1 9 9 TRP H H 1 8.515 0.009 . 1 . . 101 . A 9 TRP H . 34306 1 78 . 1 1 9 9 TRP HA H 1 5.094 0.007 . 1 . . 2 . A 9 TRP HA . 34306 1 79 . 1 1 9 9 TRP HB2 H 1 3.178 0.007 . 1 . . 13 . A 9 TRP HB2 . 34306 1 80 . 1 1 9 9 TRP HB3 H 1 2.883 0.006 . 1 . . 14 . A 9 TRP HB3 . 34306 1 81 . 1 1 9 9 TRP HD1 H 1 7.215 0.006 . 1 . . 98 . A 9 TRP HD1 . 34306 1 82 . 1 1 9 9 TRP HE1 H 1 9.865 0.006 . 1 . . 38 . A 9 TRP HE1 . 34306 1 83 . 1 1 9 9 TRP HE3 H 1 7.241 0.013 . 1 . . 106 . A 9 TRP HE3 . 34306 1 84 . 1 1 9 9 TRP HZ2 H 1 7.185 0.012 . 1 . . 136 . A 9 TRP HZ2 . 34306 1 85 . 1 1 9 9 TRP HZ3 H 1 7.012 0.01 . 1 . . 105 . A 9 TRP HZ3 . 34306 1 86 . 1 1 9 9 TRP HH2 H 1 7.117 0.005 . 1 . . 107 . A 9 TRP HH2 . 34306 1 87 . 1 1 9 9 TRP CA C 13 57.259 . . 1 . . 32 . A 9 TRP CA . 34306 1 88 . 1 1 9 9 TRP CB C 13 29.986 . . 1 . . 31 . A 9 TRP CB . 34306 1 89 . 1 1 9 9 TRP CD1 C 13 127.612 . . 1 . . 118 . A 9 TRP CD1 . 34306 1 90 . 1 1 9 9 TRP CE3 C 13 120.024 . . 1 . . 121 . A 9 TRP CE3 . 34306 1 91 . 1 1 9 9 TRP CZ2 C 13 115.087 . . 1 . . 128 . A 9 TRP CZ2 . 34306 1 92 . 1 1 9 9 TRP CZ3 C 13 122.065 . . 1 . . 125 . A 9 TRP CZ3 . 34306 1 93 . 1 1 9 9 TRP CH2 C 13 124.596 . . 1 . . 131 . A 9 TRP CH2 . 34306 1 94 . 1 1 10 10 THR H H 1 9.745 0.007 . 1 . . 1 . A 10 THR H . 34306 1 95 . 1 1 10 10 THR HA H 1 4.809 0.002 . 1 . . 137 . A 10 THR HA . 34306 1 96 . 1 1 10 10 THR HB H 1 3.954 0.013 . 1 . . 73 . A 10 THR HB . 34306 1 97 . 1 1 10 10 THR HG21 H 1 1.100 0.007 . 1 . . 56 . A 10 THR HG21 . 34306 1 98 . 1 1 10 10 THR HG22 H 1 1.100 0.007 . 1 . . 56 . A 10 THR HG22 . 34306 1 99 . 1 1 10 10 THR HG23 H 1 1.100 0.007 . 1 . . 56 . A 10 THR HG23 . 34306 1 100 . 1 1 10 10 THR CB C 13 71.707 . . 1 . . 75 . A 10 THR CB . 34306 1 101 . 1 1 10 10 THR CG2 C 13 21.026 . . 1 . . 71 . A 10 THR CG2 . 34306 1 102 . 1 1 11 11 TRP H H 1 8.873 0.009 . 1 . . 51 . A 11 TRP H . 34306 1 103 . 1 1 11 11 TRP HA H 1 4.190 0.007 . 1 . . 95 . A 11 TRP HA . 34306 1 104 . 1 1 11 11 TRP HB2 H 1 2.675 0.011 . 1 . . 52 . A 11 TRP HB2 . 34306 1 105 . 1 1 11 11 TRP HB3 H 1 1.928 0.008 . 1 . . 55 . A 11 TRP HB3 . 34306 1 106 . 1 1 11 11 TRP HD1 H 1 6.715 0.006 . 1 . . 81 . A 11 TRP HD1 . 34306 1 107 . 1 1 11 11 TRP HE1 H 1 9.945 0.001 . 1 . . 80 . A 11 TRP HE1 . 34306 1 108 . 1 1 11 11 TRP HE3 H 1 5.224 0.009 . 1 . . 91 . A 11 TRP HE3 . 34306 1 109 . 1 1 11 11 TRP HZ2 H 1 7.311 0.008 . 1 . . 92 . A 11 TRP HZ2 . 34306 1 110 . 1 1 11 11 TRP HZ3 H 1 6.506 0.005 . 1 . . 90 . A 11 TRP HZ3 . 34306 1 111 . 1 1 11 11 TRP HH2 H 1 7.021 0.005 . 1 . . 102 . A 11 TRP HH2 . 34306 1 112 . 1 1 11 11 TRP CB C 13 28.636 . . 1 . . 19 . A 11 TRP CB . 34306 1 113 . 1 1 11 11 TRP CD1 C 13 127.387 . . 1 . . 120 . A 11 TRP CD1 . 34306 1 114 . 1 1 11 11 TRP CE3 C 13 120.690 . . 1 . . 115 . A 11 TRP CE3 . 34306 1 115 . 1 1 11 11 TRP CZ2 C 13 114.566 . . 1 . . 133 . A 11 TRP CZ2 . 34306 1 116 . 1 1 11 11 TRP CZ3 C 13 120.492 . . 1 . . 123 . A 11 TRP CZ3 . 34306 1 117 . 1 1 11 11 TRP CH2 C 13 123.762 . . 1 . . 130 . A 11 TRP CH2 . 34306 1 118 . 1 1 12 12 LYS H H 1 7.531 0.003 . 1 . . 53 . A 12 LYS H . 34306 1 119 . 1 1 12 12 LYS HA H 1 4.112 0.006 . 1 . . 77 . A 12 LYS HA . 34306 1 120 . 1 1 12 12 LYS HB2 H 1 1.297 0.018 . 2 . . 54 . A 12 LYS HB2 . 34306 1 121 . 1 1 12 12 LYS HB3 H 1 1.413 0.013 . 2 . . 3 . A 12 LYS HB3 . 34306 1 122 . 1 1 12 12 LYS HG2 H 1 1.101 0.019 . 2 . . 5 . A 12 LYS HG2 . 34306 1 123 . 1 1 12 12 LYS HG3 H 1 1.130 0.007 . 2 . . 4 . A 12 LYS HG3 . 34306 1 124 . 1 1 12 12 LYS HD2 H 1 1.432 0.015 . 2 . . 66 . A 12 LYS HD2 . 34306 1 125 . 1 1 12 12 LYS HD3 H 1 1.432 0.015 . 2 . . 65 . A 12 LYS HD3 . 34306 1 126 . 1 1 12 12 LYS HE2 H 1 2.731 0.011 . 2 . . 149 . A 12 LYS HE2 . 34306 1 127 . 1 1 12 12 LYS HE3 H 1 2.731 0.011 . 2 . . 148 . A 12 LYS HE3 . 34306 1 128 . 1 1 12 12 LYS CA C 13 54.191 . . 1 . . 78 . A 12 LYS CA . 34306 1 129 . 1 1 12 12 LYS CB C 13 33.478 . . 1 . . 33 . A 12 LYS CB . 34306 1 130 . 1 1 12 12 LYS CD C 13 28.664 . . 1 . . 145 . A 12 LYS CD . 34306 1 131 . 1 1 13 13 NH2 HN1 H 1 6.810 0.003 . 1 . . 47 . . 13 NH2 HN1 . 34306 1 132 . 1 1 13 13 NH2 HN2 H 1 7.511 0.006 . 1 . . 48 . . 13 NH2 HN2 . 34306 1 stop_ save_