################################### # 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 30953 _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' . . . 30953 1 2 '2D 1H-1H NOESY' . . . 30953 1 3 '2D 1H-15N HSQC' . . . 30953 1 4 '2D 1H-13C HSQC' . . . 30953 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 HA H 1 4.479 0.034 . . . . . . A 1 CYS HA . 30953 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.750 0.036 . . . . . . A 1 CYS HB2 . 30953 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.657 0.037 . . . . . . A 1 CYS HB3 . 30953 1 4 . 1 . 1 1 1 CYS CA C 13 54.138 0.000 . . . . . . A 1 CYS CA . 30953 1 5 . 1 . 1 1 1 CYS CB C 13 45.194 0.003 . . . . . . A 1 CYS CB . 30953 1 6 . 1 . 1 2 2 CYS H H 1 8.922 0.020 . . . . . . A 2 CYS H . 30953 1 7 . 1 . 1 2 2 CYS HA H 1 5.045 0.025 . . . . . . A 2 CYS HA . 30953 1 8 . 1 . 1 2 2 CYS HB2 H 1 3.458 0.025 . . . . . . A 2 CYS HB2 . 30953 1 9 . 1 . 1 2 2 CYS HB3 H 1 2.615 0.028 . . . . . . A 2 CYS HB3 . 30953 1 10 . 1 . 1 2 2 CYS CA C 13 55.132 0.000 . . . . . . A 2 CYS CA . 30953 1 11 . 1 . 1 2 2 CYS CB C 13 41.701 0.003 . . . . . . A 2 CYS CB . 30953 1 12 . 1 . 1 2 2 CYS N N 15 116.658 0.000 . . . . . . A 2 CYS N . 30953 1 13 . 1 . 1 3 3 ASN H H 1 7.269 0.020 . . . . . . A 3 ASN H . 30953 1 14 . 1 . 1 3 3 ASN HA H 1 4.911 0.026 . . . . . . A 3 ASN HA . 30953 1 15 . 1 . 1 3 3 ASN HB2 H 1 3.049 0.028 . . . . . . A 3 ASN HB2 . 30953 1 16 . 1 . 1 3 3 ASN HB3 H 1 2.834 0.023 . . . . . . A 3 ASN HB3 . 30953 1 17 . 1 . 1 3 3 ASN HD21 H 1 7.687 0.034 . . . . . . A 3 ASN HD21 . 30953 1 18 . 1 . 1 3 3 ASN HD22 H 1 6.955 0.036 . . . . . . A 3 ASN HD22 . 30953 1 19 . 1 . 1 3 3 ASN CA C 13 51.816 0.000 . . . . . . A 3 ASN CA . 30953 1 20 . 1 . 1 3 3 ASN CB C 13 36.892 0.004 . . . . . . A 3 ASN CB . 30953 1 21 . 1 . 1 3 3 ASN N N 15 123.931 0.000 . . . . . . A 3 ASN N . 30953 1 22 . 1 . 1 3 3 ASN ND2 N 15 111.768 0.001 . . . . . . A 3 ASN ND2 . 30953 1 23 . 1 . 1 4 4 CYS H H 1 8.559 0.022 . . . . . . A 4 CYS H . 30953 1 24 . 1 . 1 4 4 CYS HA H 1 4.366 0.029 . . . . . . A 4 CYS HA . 30953 1 25 . 1 . 1 4 4 CYS HB2 H 1 3.372 0.035 . . . . . . A 4 CYS HB2 . 30953 1 26 . 1 . 1 4 4 CYS HB3 H 1 2.769 0.028 . . . . . . A 4 CYS HB3 . 30953 1 27 . 1 . 1 4 4 CYS CA C 13 55.273 0.000 . . . . . . A 4 CYS CA . 30953 1 28 . 1 . 1 4 4 CYS CB C 13 35.554 0.009 . . . . . . A 4 CYS CB . 30953 1 29 . 1 . 1 4 4 CYS N N 15 120.706 0.000 . . . . . . A 4 CYS N . 30953 1 30 . 1 . 1 5 5 SER H H 1 8.012 0.022 . . . . . . A 5 SER H . 30953 1 31 . 1 . 1 5 5 SER HA H 1 4.351 0.027 . . . . . . A 5 SER HA . 30953 1 32 . 1 . 1 5 5 SER HB2 H 1 3.921 0.028 . . . . . . A 5 SER HB2 . 30953 1 33 . 1 . 1 5 5 SER HB3 H 1 3.873 0.029 . . . . . . A 5 SER HB3 . 30953 1 34 . 1 . 1 5 5 SER CA C 13 59.477 0.000 . . . . . . A 5 SER CA . 30953 1 35 . 1 . 1 5 5 SER CB C 13 62.979 0.013 . . . . . . A 5 SER CB . 30953 1 36 . 1 . 1 5 5 SER N N 15 114.813 0.000 . . . . . . A 5 SER N . 30953 1 37 . 1 . 1 6 6 SER H H 1 7.666 0.025 . . . . . . A 6 SER H . 30953 1 38 . 1 . 1 6 6 SER HA H 1 4.617 0.028 . . . . . . A 6 SER HA . 30953 1 39 . 1 . 1 6 6 SER HB2 H 1 4.043 0.024 . . . . . . A 6 SER HB2 . 30953 1 40 . 1 . 1 6 6 SER HB3 H 1 3.860 0.024 . . . . . . A 6 SER HB3 . 30953 1 41 . 1 . 1 6 6 SER CA C 13 55.889 0.000 . . . . . . A 6 SER CA . 30953 1 42 . 1 . 1 6 6 SER CB C 13 63.562 0.010 . . . . . . A 6 SER CB . 30953 1 43 . 1 . 1 6 6 SER N N 15 116.926 0.000 . . . . . . A 6 SER N . 30953 1 44 . 1 . 1 7 7 LYS H H 1 9.009 0.019 . . . . . . A 7 LYS H . 30953 1 45 . 1 . 1 7 7 LYS HA H 1 3.699 0.020 . . . . . . A 7 LYS HA . 30953 1 46 . 1 . 1 7 7 LYS HB2 H 1 1.762 0.025 . . . . . . A 7 LYS HB2 . 30953 1 47 . 1 . 1 7 7 LYS HB3 H 1 1.694 0.023 . . . . . . A 7 LYS HB3 . 30953 1 48 . 1 . 1 7 7 LYS HG2 H 1 1.281 0.023 . . . . . . A 7 LYS HG2 . 30953 1 49 . 1 . 1 7 7 LYS HG3 H 1 1.183 0.027 . . . . . . A 7 LYS HG3 . 30953 1 50 . 1 . 1 7 7 LYS HD2 H 1 1.546 0.002 . . . . . . A 7 LYS HD2 . 30953 1 51 . 1 . 1 7 7 LYS HD3 H 1 1.271 0.012 . . . . . . A 7 LYS HD3 . 30953 1 52 . 1 . 1 7 7 LYS HE2 H 1 2.867 0.005 . . . . . . A 7 LYS HE2 . 30953 1 53 . 1 . 1 7 7 LYS HE3 H 1 2.867 0.005 . . . . . . A 7 LYS HE3 . 30953 1 54 . 1 . 1 7 7 LYS HZ1 H 1 7.535 0.016 . . . . . . A 7 LYS HZ1 . 30953 1 55 . 1 . 1 7 7 LYS HZ2 H 1 7.535 0.016 . . . . . . A 7 LYS HZ2 . 30953 1 56 . 1 . 1 7 7 LYS HZ3 H 1 7.535 0.016 . . . . . . A 7 LYS HZ3 . 30953 1 57 . 1 . 1 7 7 LYS CA C 13 59.548 0.000 . . . . . . A 7 LYS CA . 30953 1 58 . 1 . 1 7 7 LYS CB C 13 32.273 0.015 . . . . . . A 7 LYS CB . 30953 1 59 . 1 . 1 7 7 LYS CG C 13 24.613 0.001 . . . . . . A 7 LYS CG . 30953 1 60 . 1 . 1 7 7 LYS CD C 13 29.036 0.030 . . . . . . A 7 LYS CD . 30953 1 61 . 1 . 1 7 7 LYS CE C 13 41.791 0.000 . . . . . . A 7 LYS CE . 30953 1 62 . 1 . 1 7 7 LYS N N 15 130.642 0.000 . . . . . . A 7 LYS N . 30953 1 63 . 1 . 1 8 8 TRP H H 1 8.112 0.020 . . . . . . A 8 TRP H . 30953 1 64 . 1 . 1 8 8 TRP HA H 1 4.339 0.026 . . . . . . A 8 TRP HA . 30953 1 65 . 1 . 1 8 8 TRP HB2 H 1 3.288 0.024 . . . . . . A 8 TRP HB2 . 30953 1 66 . 1 . 1 8 8 TRP HB3 H 1 3.134 0.027 . . . . . . A 8 TRP HB3 . 30953 1 67 . 1 . 1 8 8 TRP HD1 H 1 7.136 0.003 . . . . . . A 8 TRP HD1 . 30953 1 68 . 1 . 1 8 8 TRP HE1 H 1 10.027 0.030 . . . . . . A 8 TRP HE1 . 30953 1 69 . 1 . 1 8 8 TRP HE3 H 1 7.235 0.001 . . . . . . A 8 TRP HE3 . 30953 1 70 . 1 . 1 8 8 TRP HZ2 H 1 7.501 0.001 . . . . . . A 8 TRP HZ2 . 30953 1 71 . 1 . 1 8 8 TRP CA C 13 59.809 0.000 . . . . . . A 8 TRP CA . 30953 1 72 . 1 . 1 8 8 TRP CB C 13 29.016 0.002 . . . . . . A 8 TRP CB . 30953 1 73 . 1 . 1 8 8 TRP N N 15 117.307 0.000 . . . . . . A 8 TRP N . 30953 1 74 . 1 . 1 8 8 TRP NE1 N 15 129.400 0.000 . . . . . . A 8 TRP NE1 . 30953 1 75 . 1 . 1 9 9 CYS H H 1 7.460 0.025 . . . . . . A 9 CYS H . 30953 1 76 . 1 . 1 9 9 CYS HA H 1 4.400 0.029 . . . . . . A 9 CYS HA . 30953 1 77 . 1 . 1 9 9 CYS HB2 H 1 3.202 0.031 . . . . . . A 9 CYS HB2 . 30953 1 78 . 1 . 1 9 9 CYS HB3 H 1 3.111 0.030 . . . . . . A 9 CYS HB3 . 30953 1 79 . 1 . 1 9 9 CYS CA C 13 56.804 0.000 . . . . . . A 9 CYS CA . 30953 1 80 . 1 . 1 9 9 CYS CB C 13 40.234 0.011 . . . . . . A 9 CYS CB . 30953 1 81 . 1 . 1 9 9 CYS N N 15 115.537 0.000 . . . . . . A 9 CYS N . 30953 1 82 . 1 . 1 10 10 ARG H H 1 8.036 0.021 . . . . . . A 10 ARG H . 30953 1 83 . 1 . 1 10 10 ARG HA H 1 3.882 0.018 . . . . . . A 10 ARG HA . 30953 1 84 . 1 . 1 10 10 ARG HB2 H 1 1.870 0.022 . . . . . . A 10 ARG HB2 . 30953 1 85 . 1 . 1 10 10 ARG HB3 H 1 1.750 0.020 . . . . . . A 10 ARG HB3 . 30953 1 86 . 1 . 1 10 10 ARG HG2 H 1 1.728 0.025 . . . . . . A 10 ARG HG2 . 30953 1 87 . 1 . 1 10 10 ARG HG3 H 1 1.422 0.027 . . . . . . A 10 ARG HG3 . 30953 1 88 . 1 . 1 10 10 ARG HD2 H 1 3.295 0.021 . . . . . . A 10 ARG HD2 . 30953 1 89 . 1 . 1 10 10 ARG HD3 H 1 3.139 0.021 . . . . . . A 10 ARG HD3 . 30953 1 90 . 1 . 1 10 10 ARG HE H 1 7.246 0.017 . . . . . . A 10 ARG HE . 30953 1 91 . 1 . 1 10 10 ARG CA C 13 59.048 0.000 . . . . . . A 10 ARG CA . 30953 1 92 . 1 . 1 10 10 ARG CB C 13 30.239 0.001 . . . . . . A 10 ARG CB . 30953 1 93 . 1 . 1 10 10 ARG CG C 13 27.771 0.007 . . . . . . A 10 ARG CG . 30953 1 94 . 1 . 1 10 10 ARG CD C 13 43.530 0.008 . . . . . . A 10 ARG CD . 30953 1 95 . 1 . 1 10 10 ARG N N 15 119.191 0.000 . . . . . . A 10 ARG N . 30953 1 96 . 1 . 1 11 11 ASP H H 1 7.973 0.024 . . . . . . A 11 ASP H . 30953 1 97 . 1 . 1 11 11 ASP HA H 1 4.342 0.023 . . . . . . A 11 ASP HA . 30953 1 98 . 1 . 1 11 11 ASP HB2 H 1 2.363 0.054 . . . . . . A 11 ASP HB2 . 30953 1 99 . 1 . 1 11 11 ASP HB3 H 1 2.222 0.064 . . . . . . A 11 ASP HB3 . 30953 1 100 . 1 . 1 11 11 ASP CA C 13 60.791 0.000 . . . . . . A 11 ASP CA . 30953 1 101 . 1 . 1 11 11 ASP CB C 13 39.180 0.017 . . . . . . A 11 ASP CB . 30953 1 102 . 1 . 1 11 11 ASP N N 15 115.508 0.000 . . . . . . A 11 ASP N . 30953 1 103 . 1 . 1 12 12 HIS H H 1 7.546 0.025 . . . . . . A 12 HIS H . 30953 1 104 . 1 . 1 12 12 HIS HA H 1 4.592 0.028 . . . . . . A 12 HIS HA . 30953 1 105 . 1 . 1 12 12 HIS HB2 H 1 3.054 0.021 . . . . . . A 12 HIS HB2 . 30953 1 106 . 1 . 1 12 12 HIS HB3 H 1 2.335 0.026 . . . . . . A 12 HIS HB3 . 30953 1 107 . 1 . 1 12 12 HIS HD2 H 1 6.635 0.002 . . . . . . A 12 HIS HD2 . 30953 1 108 . 1 . 1 12 12 HIS HE1 H 1 8.083 0.000 . . . . . . A 12 HIS HE1 . 30953 1 109 . 1 . 1 12 12 HIS CA C 13 56.117 0.000 . . . . . . A 12 HIS CA . 30953 1 110 . 1 . 1 12 12 HIS CB C 13 29.249 0.010 . . . . . . A 12 HIS CB . 30953 1 111 . 1 . 1 12 12 HIS N N 15 113.934 0.000 . . . . . . A 12 HIS N . 30953 1 112 . 1 . 1 13 13 SER H H 1 7.943 0.022 . . . . . . A 13 SER H . 30953 1 113 . 1 . 1 13 13 SER HA H 1 4.789 0.030 . . . . . . A 13 SER HA . 30953 1 114 . 1 . 1 13 13 SER HB2 H 1 4.091 0.023 . . . . . . A 13 SER HB2 . 30953 1 115 . 1 . 1 13 13 SER HB3 H 1 3.985 0.022 . . . . . . A 13 SER HB3 . 30953 1 116 . 1 . 1 13 13 SER CA C 13 58.043 0.000 . . . . . . A 13 SER CA . 30953 1 117 . 1 . 1 13 13 SER CB C 13 65.164 0.002 . . . . . . A 13 SER CB . 30953 1 118 . 1 . 1 13 13 SER N N 15 115.048 0.000 . . . . . . A 13 SER N . 30953 1 119 . 1 . 1 14 14 ARG H H 1 8.911 0.019 . . . . . . A 14 ARG H . 30953 1 120 . 1 . 1 14 14 ARG HA H 1 4.182 0.017 . . . . . . A 14 ARG HA . 30953 1 121 . 1 . 1 14 14 ARG HB2 H 1 1.862 0.025 . . . . . . A 14 ARG HB2 . 30953 1 122 . 1 . 1 14 14 ARG HB3 H 1 1.775 0.026 . . . . . . A 14 ARG HB3 . 30953 1 123 . 1 . 1 14 14 ARG HG2 H 1 1.629 0.018 . . . . . . A 14 ARG HG2 . 30953 1 124 . 1 . 1 14 14 ARG HG3 H 1 1.629 0.018 . . . . . . A 14 ARG HG3 . 30953 1 125 . 1 . 1 14 14 ARG HD2 H 1 3.290 0.025 . . . . . . A 14 ARG HD2 . 30953 1 126 . 1 . 1 14 14 ARG HD3 H 1 3.138 0.025 . . . . . . A 14 ARG HD3 . 30953 1 127 . 1 . 1 14 14 ARG HE H 1 7.127 0.029 . . . . . . A 14 ARG HE . 30953 1 128 . 1 . 1 14 14 ARG CA C 13 57.783 0.000 . . . . . . A 14 ARG CA . 30953 1 129 . 1 . 1 14 14 ARG CB C 13 29.492 0.011 . . . . . . A 14 ARG CB . 30953 1 130 . 1 . 1 14 14 ARG CG C 13 27.056 0.000 . . . . . . A 14 ARG CG . 30953 1 131 . 1 . 1 14 14 ARG CD C 13 43.596 0.000 . . . . . . A 14 ARG CD . 30953 1 132 . 1 . 1 14 14 ARG N N 15 126.139 0.000 . . . . . . A 14 ARG N . 30953 1 133 . 1 . 1 15 15 CYS H H 1 8.165 0.020 . . . . . . A 15 CYS H . 30953 1 134 . 1 . 1 15 15 CYS HA H 1 4.445 0.033 . . . . . . A 15 CYS HA . 30953 1 135 . 1 . 1 15 15 CYS HB2 H 1 3.317 0.029 . . . . . . A 15 CYS HB2 . 30953 1 136 . 1 . 1 15 15 CYS HB3 H 1 3.317 0.029 . . . . . . A 15 CYS HB3 . 30953 1 137 . 1 . 1 15 15 CYS CA C 13 57.256 0.000 . . . . . . A 15 CYS CA . 30953 1 138 . 1 . 1 15 15 CYS CB C 13 41.368 0.000 . . . . . . A 15 CYS CB . 30953 1 139 . 1 . 1 15 15 CYS N N 15 115.156 0.000 . . . . . . A 15 CYS N . 30953 1 140 . 1 . 1 16 16 CYS H H 1 7.698 0.027 . . . . . . A 16 CYS H . 30953 1 141 . 1 . 1 16 16 CYS HA H 1 4.926 0.029 . . . . . . A 16 CYS HA . 30953 1 142 . 1 . 1 16 16 CYS HB2 H 1 3.183 0.025 . . . . . . A 16 CYS HB2 . 30953 1 143 . 1 . 1 16 16 CYS HB3 H 1 2.644 0.030 . . . . . . A 16 CYS HB3 . 30953 1 144 . 1 . 1 16 16 CYS CA C 13 53.710 0.000 . . . . . . A 16 CYS CA . 30953 1 145 . 1 . 1 16 16 CYS CB C 13 40.323 0.031 . . . . . . A 16 CYS CB . 30953 1 146 . 1 . 1 16 16 CYS N N 15 117.567 0.000 . . . . . . A 16 CYS N . 30953 1 stop_ save_