################################### # 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 30226 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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' . . . 30226 1 2 '2D 1H-1H NOESY' . . . 30226 1 3 '2D DQF-COSY' . . . 30226 1 4 '2D 1H-1H TOCSY' . . . 30226 1 5 '2D 1H-13C HSQC' . . . 30226 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 ILE HA H 1 3.819 0.003 . 1 . . 90 . A 1 ILE HA . 30226 1 2 . 1 1 1 1 ILE HB H 1 1.922 0.003 . 1 . . 91 . A 1 ILE HB . 30226 1 3 . 1 1 1 1 ILE HG12 H 1 1.174 0.003 . 2 . . 92 . A 1 ILE HG12 . 30226 1 4 . 1 1 1 1 ILE HG13 H 1 1.444 0.007 . 2 . . 93 . A 1 ILE HG13 . 30226 1 5 . 1 1 1 1 ILE HG21 H 1 0.943 0.007 . 1 . . 94 . A 1 ILE HG21 . 30226 1 6 . 1 1 1 1 ILE HG22 H 1 0.943 0.007 . 1 . . 94 . A 1 ILE HG22 . 30226 1 7 . 1 1 1 1 ILE HG23 H 1 0.943 0.007 . 1 . . 94 . A 1 ILE HG23 . 30226 1 8 . 1 1 1 1 ILE HD11 H 1 0.877 0.002 . 1 . . 95 . A 1 ILE HD11 . 30226 1 9 . 1 1 1 1 ILE HD12 H 1 0.877 0.002 . 1 . . 95 . A 1 ILE HD12 . 30226 1 10 . 1 1 1 1 ILE HD13 H 1 0.877 0.002 . 1 . . 95 . A 1 ILE HD13 . 30226 1 11 . 1 1 1 1 ILE CA C 13 60.236 . . 1 . . 115 . A 1 ILE CA . 30226 1 12 . 1 1 1 1 ILE CB C 13 39.143 . . 1 . . 132 . A 1 ILE CB . 30226 1 13 . 1 1 1 1 ILE CG1 C 13 26.731 0.003 . 1 . . 137 . A 1 ILE CG1 . 30226 1 14 . 1 1 2 2 ARG H H 1 8.742 0.001 . 1 . . 1 . A 2 ARG H . 30226 1 15 . 1 1 2 2 ARG HA H 1 4.303 0.003 . 1 . . 2 . A 2 ARG HA . 30226 1 16 . 1 1 2 2 ARG HB2 H 1 1.747 0.007 . 2 . . 34 . A 2 ARG HB2 . 30226 1 17 . 1 1 2 2 ARG HB3 H 1 1.583 0.012 . 2 . . 35 . A 2 ARG HB3 . 30226 1 18 . 1 1 2 2 ARG HD2 H 1 3.142 0.0 . 1 . . 97 . A 2 ARG HD2 . 30226 1 19 . 1 1 2 2 ARG HE H 1 7.218 0.0 . 1 . . 96 . A 2 ARG HE . 30226 1 20 . 1 1 2 2 ARG CA C 13 56.262 . . 1 . . 126 . A 2 ARG CA . 30226 1 21 . 1 1 2 2 ARG CB C 13 27.131 0.004 . 1 . . 136 . A 2 ARG CB . 30226 1 22 . 1 1 3 3 ASP H H 1 8.712 0.002 . 1 . . 3 . A 3 ASP H . 30226 1 23 . 1 1 3 3 ASP HA H 1 4.543 0.003 . 1 . . 4 . A 3 ASP HA . 30226 1 24 . 1 1 3 3 ASP HB2 H 1 2.848 0.005 . 2 . . 36 . A 3 ASP HB2 . 30226 1 25 . 1 1 3 3 ASP HB3 H 1 2.786 0.005 . 2 . . 37 . A 3 ASP HB3 . 30226 1 26 . 1 1 3 3 ASP CA C 13 53.433 . . 1 . . 124 . A 3 ASP CA . 30226 1 27 . 1 1 3 3 ASP CB C 13 38.749 . . 1 . . 145 . A 3 ASP CB . 30226 1 28 . 1 1 4 4 GLU H H 1 8.851 0.002 . 1 . . 5 . A 4 GLU H . 30226 1 29 . 1 1 4 4 GLU HA H 1 4.180 0.004 . 1 . . 6 . A 4 GLU HA . 30226 1 30 . 1 1 4 4 GLU HB2 H 1 2.124 0.005 . 2 . . 39 . A 4 GLU HB2 . 30226 1 31 . 1 1 4 4 GLU HB3 H 1 2.006 0.005 . 2 . . 40 . A 4 GLU HB3 . 30226 1 32 . 1 1 4 4 GLU HG2 H 1 2.438 0.004 . 1 . . 38 . A 4 GLU HG2 . 30226 1 33 . 1 1 4 4 GLU CA C 13 57.466 . . 1 . . 116 . A 4 GLU CA . 30226 1 34 . 1 1 4 4 GLU CB C 13 27.792 0.003 . 1 . . 140 . A 4 GLU CB . 30226 1 35 . 1 1 4 4 GLU CG C 13 32.971 . . 1 . . 130 . A 4 GLU CG . 30226 1 36 . 1 1 5 5 CYS H H 1 8.497 0.005 . 1 . . 7 . A 5 CYS H . 30226 1 37 . 1 1 5 5 CYS HA H 1 4.435 0.003 . 1 . . 8 . A 5 CYS HA . 30226 1 38 . 1 1 5 5 CYS HB2 H 1 3.195 0.004 . 2 . . 41 . A 5 CYS HB2 . 30226 1 39 . 1 1 5 5 CYS HB3 H 1 2.769 0.008 . 2 . . 42 . A 5 CYS HB3 . 30226 1 40 . 1 1 5 5 CYS CA C 13 58.193 . . 1 . . 121 . A 5 CYS CA . 30226 1 41 . 1 1 6 6 CYS H H 1 8.135 0.001 . 1 . . 9 . A 6 CYS H . 30226 1 42 . 1 1 6 6 CYS HA H 1 4.307 0.002 . 1 . . 10 . A 6 CYS HA . 30226 1 43 . 1 1 6 6 CYS HB2 H 1 3.181 0.005 . 2 . . 43 . A 6 CYS HB2 . 30226 1 44 . 1 1 6 6 CYS HB3 H 1 2.855 0.005 . 2 . . 44 . A 6 CYS HB3 . 30226 1 45 . 1 1 6 6 CYS CA C 13 56.256 . . 1 . . 128 . A 6 CYS CA . 30226 1 46 . 1 1 7 7 SER H H 1 7.836 0.004 . 1 . . 11 . A 7 SER H . 30226 1 47 . 1 1 7 7 SER HA H 1 4.458 0.002 . 1 . . 12 . A 7 SER HA . 30226 1 48 . 1 1 7 7 SER HB2 H 1 3.964 0.002 . 2 . . 45 . A 7 SER HB2 . 30226 1 49 . 1 1 7 7 SER HB3 H 1 3.912 0.01 . 2 . . 46 . A 7 SER HB3 . 30226 1 50 . 1 1 7 7 SER CA C 13 58.710 . . 1 . . 118 . A 7 SER CA . 30226 1 51 . 1 1 7 7 SER CB C 13 63.615 0.002 . 1 . . 112 . A 7 SER CB . 30226 1 52 . 1 1 8 8 ASN H H 1 7.858 0.007 . 1 . . 13 . A 8 ASN H . 30226 1 53 . 1 1 8 8 ASN HA H 1 5.264 0.003 . 1 . . 14 . A 8 ASN HA . 30226 1 54 . 1 1 8 8 ASN HB2 H 1 3.147 0.004 . 2 . . 47 . A 8 ASN HB2 . 30226 1 55 . 1 1 8 8 ASN HB3 H 1 2.808 0.007 . 2 . . 48 . A 8 ASN HB3 . 30226 1 56 . 1 1 8 8 ASN HD21 H 1 7.869 0.003 . 1 . . 104 . A 8 ASN HD21 . 30226 1 57 . 1 1 8 8 ASN HD22 H 1 7.166 0.01 . 1 . . 106 . A 8 ASN HD22 . 30226 1 58 . 1 1 8 8 ASN CA C 13 49.909 . . 1 . . 110 . A 8 ASN CA . 30226 1 59 . 1 1 8 8 ASN CB C 13 40.726 0.013 . 1 . . 131 . A 8 ASN CB . 30226 1 60 . 1 1 9 9 PRO HA H 1 4.078 0.002 . 1 . . 81 . A 9 PRO HA . 30226 1 61 . 1 1 9 9 PRO HB2 H 1 2.362 0.002 . 2 . . 85 . A 9 PRO HB2 . 30226 1 62 . 1 1 9 9 PRO HB3 H 1 2.001 0.003 . 2 . . 88 . A 9 PRO HB3 . 30226 1 63 . 1 1 9 9 PRO HG2 H 1 2.135 0.003 . 1 . . 87 . A 9 PRO HG2 . 30226 1 64 . 1 1 9 9 PRO HD2 H 1 4.027 0.005 . 2 . . 83 . A 9 PRO HD2 . 30226 1 65 . 1 1 9 9 PRO HD3 H 1 3.904 0.006 . 2 . . 84 . A 9 PRO HD3 . 30226 1 66 . 1 1 9 9 PRO CA C 13 65.730 . . 1 . . 113 . A 9 PRO CA . 30226 1 67 . 1 1 9 9 PRO CB C 13 32.221 0.008 . 1 . . 129 . A 9 PRO CB . 30226 1 68 . 1 1 9 9 PRO CD C 13 51.085 0.003 . 1 . . 141 . A 9 PRO CD . 30226 1 69 . 1 1 10 10 ALA H H 1 7.811 0.003 . 1 . . 15 . A 10 ALA H . 30226 1 70 . 1 1 10 10 ALA HA H 1 4.196 0.002 . 1 . . 16 . A 10 ALA HA . 30226 1 71 . 1 1 10 10 ALA HB1 H 1 1.362 0.002 . 1 . . 49 . A 10 ALA HB1 . 30226 1 72 . 1 1 10 10 ALA HB2 H 1 1.362 0.002 . 1 . . 49 . A 10 ALA HB2 . 30226 1 73 . 1 1 10 10 ALA HB3 H 1 1.362 0.002 . 1 . . 49 . A 10 ALA HB3 . 30226 1 74 . 1 1 10 10 ALA CA C 13 54.332 . . 1 . . 114 . A 10 ALA CA . 30226 1 75 . 1 1 10 10 ALA CB C 13 18.213 . . 1 . . 139 . A 10 ALA CB . 30226 1 76 . 1 1 11 11 CYS H H 1 7.922 0.003 . 1 . . 17 . A 11 CYS H . 30226 1 77 . 1 1 11 11 CYS HA H 1 4.279 0.004 . 1 . . 18 . A 11 CYS HA . 30226 1 78 . 1 1 11 11 CYS HB2 H 1 3.310 0.003 . 2 . . 61 . A 11 CYS HB2 . 30226 1 79 . 1 1 11 11 CYS HB3 H 1 4.005 0.005 . 2 . . 62 . A 11 CYS HB3 . 30226 1 80 . 1 1 12 12 ARG H H 1 8.421 0.003 . 1 . . 19 . A 12 ARG H . 30226 1 81 . 1 1 12 12 ARG HA H 1 3.860 0.002 . 1 . . 20 . A 12 ARG HA . 30226 1 82 . 1 1 12 12 ARG HB2 H 1 1.868 0.011 . 2 . . 50 . A 12 ARG HB2 . 30226 1 83 . 1 1 12 12 ARG HB3 H 1 1.674 0.003 . 2 . . 51 . A 12 ARG HB3 . 30226 1 84 . 1 1 12 12 ARG HG2 H 1 1.525 0.009 . 2 . . 52 . A 12 ARG HG2 . 30226 1 85 . 1 1 12 12 ARG HG3 H 1 1.395 0.005 . 2 . . 53 . A 12 ARG HG3 . 30226 1 86 . 1 1 12 12 ARG HD2 H 1 3.146 0.002 . 2 . . 56 . A 12 ARG HD2 . 30226 1 87 . 1 1 12 12 ARG HD3 H 1 2.653 0.0 . 2 . . 109 . A 12 ARG HD3 . 30226 1 88 . 1 1 12 12 ARG HE H 1 7.249 0.005 . 1 . . 54 . A 12 ARG HE . 30226 1 89 . 1 1 12 12 ARG CB C 13 30.683 0.007 . 1 . . 147 . A 12 ARG CB . 30226 1 90 . 1 1 13 13 TYR H H 1 7.919 0.004 . 1 . . 21 . A 13 TYR H . 30226 1 91 . 1 1 13 13 TYR HA H 1 4.248 0.003 . 1 . . 22 . A 13 TYR HA . 30226 1 92 . 1 1 13 13 TYR HB2 H 1 3.043 0.001 . 2 . . 64 . A 13 TYR HB2 . 30226 1 93 . 1 1 13 13 TYR HB3 H 1 3.052 0.003 . 2 . . 148 . A 13 TYR HB3 . 30226 1 94 . 1 1 13 13 TYR HD1 H 1 7.084 0.002 . 1 . . 107 . A 13 TYR HD1 . 30226 1 95 . 1 1 13 13 TYR HD2 H 1 7.084 0.002 . 1 . . 107 . A 13 TYR HD2 . 30226 1 96 . 1 1 13 13 TYR HE1 H 1 6.774 0.001 . 1 . . 108 . A 13 TYR HE1 . 30226 1 97 . 1 1 13 13 TYR HE2 H 1 6.774 0.001 . 1 . . 108 . A 13 TYR HE2 . 30226 1 98 . 1 1 13 13 TYR CB C 13 38.153 0.001 . 1 . . 135 . A 13 TYR CB . 30226 1 99 . 1 1 14 14 ASN H H 1 7.782 0.011 . 1 . . 23 . A 14 ASN H . 30226 1 100 . 1 1 14 14 ASN HA H 1 4.540 0.001 . 1 . . 24 . A 14 ASN HA . 30226 1 101 . 1 1 14 14 ASN HB2 H 1 2.859 0.007 . 2 . . 57 . A 14 ASN HB2 . 30226 1 102 . 1 1 14 14 ASN HB3 H 1 2.713 0.005 . 2 . . 58 . A 14 ASN HB3 . 30226 1 103 . 1 1 14 14 ASN HD21 H 1 7.619 0.001 . 1 . . 98 . A 14 ASN HD21 . 30226 1 104 . 1 1 14 14 ASN HD22 H 1 6.971 0.003 . 1 . . 100 . A 14 ASN HD22 . 30226 1 105 . 1 1 14 14 ASN CA C 13 53.930 . . 1 . . 125 . A 14 ASN CA . 30226 1 106 . 1 1 14 14 ASN CB C 13 39.256 0.003 . 1 . . 133 . A 14 ASN CB . 30226 1 107 . 1 1 15 15 ASN H H 1 7.651 0.002 . 1 . . 25 . A 15 ASN H . 30226 1 108 . 1 1 15 15 ASN HA H 1 5.040 0.004 . 1 . . 26 . A 15 ASN HA . 30226 1 109 . 1 1 15 15 ASN HB2 H 1 2.858 0.0 . 2 . . 59 . A 15 ASN HB2 . 30226 1 110 . 1 1 15 15 ASN HB3 H 1 2.657 0.003 . 2 . . 60 . A 15 ASN HB3 . 30226 1 111 . 1 1 15 15 ASN HD21 H 1 7.743 0.004 . 1 . . 101 . A 15 ASN HD21 . 30226 1 112 . 1 1 15 15 ASN HD22 H 1 7.247 0.003 . 1 . . 102 . A 15 ASN HD22 . 30226 1 113 . 1 1 15 15 ASN CA C 13 51.439 . . 1 . . 111 . A 15 ASN CA . 30226 1 114 . 1 1 15 15 ASN CB C 13 40.049 . . 1 . . 144 . A 15 ASN CB . 30226 1 115 . 1 1 16 16 HYP CA C 13 62.893 . . 1 . . 117 . A 16 HYP CA . 30226 1 116 . 1 1 16 16 HYP CB C 13 39.137 0.002 . 1 . . 134 . A 16 HYP CB . 30226 1 117 . 1 1 16 16 HYP CG C 13 71.859 . . 1 . . 123 . A 16 HYP CG . 30226 1 118 . 1 1 16 16 HYP HA H 1 4.459 0.002 . 1 . . 72 . A 16 HYP HA . 30226 1 119 . 1 1 16 16 HYP HB2 H 1 2.150 0.003 . 2 . . 74 . A 16 HYP HB2 . 30226 1 120 . 1 1 16 16 HYP HB3 H 1 1.835 0.005 . 2 . . 75 . A 16 HYP HB3 . 30226 1 121 . 1 1 16 16 HYP HD1 H 1 3.477 0.005 . 1 . . 78 . A 16 HYP HD1 . 30226 1 122 . 1 1 16 16 HYP HD22 H 1 3.719 0.002 . 1 . . 77 . A 16 HYP HD22 . 30226 1 123 . 1 1 16 16 HYP HG H 1 4.278 0.009 . 1 . . 76 . A 16 HYP HG . 30226 1 124 . 1 1 17 17 HIS H H 1 8.690 0.001 . 1 . . 27 . A 17 HIS H . 30226 1 125 . 1 1 17 17 HIS HA H 1 4.632 0.002 . 1 . . 28 . A 17 HIS HA . 30226 1 126 . 1 1 17 17 HIS HB2 H 1 3.293 0.008 . 2 . . 65 . A 17 HIS HB2 . 30226 1 127 . 1 1 17 17 HIS HB3 H 1 3.222 0.004 . 2 . . 66 . A 17 HIS HB3 . 30226 1 128 . 1 1 17 17 HIS CA C 13 56.073 . . 1 . . 120 . A 17 HIS CA . 30226 1 129 . 1 1 17 17 HIS CB C 13 28.302 0.025 . 1 . . 143 . A 17 HIS CB . 30226 1 130 . 1 1 18 18 VAL H H 1 7.678 0.002 . 1 . . 29 . A 18 VAL H . 30226 1 131 . 1 1 18 18 VAL HA H 1 4.182 0.003 . 1 . . 30 . A 18 VAL HA . 30226 1 132 . 1 1 18 18 VAL HB H 1 2.136 0.004 . 1 . . 67 . A 18 VAL HB . 30226 1 133 . 1 1 18 18 VAL HG11 H 1 0.914 0.007 . 2 . . 68 . A 18 VAL HG11 . 30226 1 134 . 1 1 18 18 VAL HG12 H 1 0.914 0.007 . 2 . . 68 . A 18 VAL HG12 . 30226 1 135 . 1 1 18 18 VAL HG13 H 1 0.914 0.007 . 2 . . 68 . A 18 VAL HG13 . 30226 1 136 . 1 1 18 18 VAL HG21 H 1 0.884 0.001 . 2 . . 69 . A 18 VAL HG21 . 30226 1 137 . 1 1 18 18 VAL HG22 H 1 0.884 0.001 . 2 . . 69 . A 18 VAL HG22 . 30226 1 138 . 1 1 18 18 VAL HG23 H 1 0.884 0.001 . 2 . . 69 . A 18 VAL HG23 . 30226 1 139 . 1 1 18 18 VAL CA C 13 62.888 . . 1 . . 119 . A 18 VAL CA . 30226 1 140 . 1 1 18 18 VAL CB C 13 32.586 . . 1 . . 138 . A 18 VAL CB . 30226 1 141 . 1 1 19 19 CYS H H 1 7.938 0.002 . 1 . . 31 . A 19 CYS H . 30226 1 142 . 1 1 19 19 CYS HA H 1 4.727 0.002 . 1 . . 32 . A 19 CYS HA . 30226 1 143 . 1 1 19 19 CYS HB2 H 1 3.214 0.007 . 2 . . 70 . A 19 CYS HB2 . 30226 1 144 . 1 1 19 19 CYS HB3 H 1 2.705 0.003 . 2 . . 71 . A 19 CYS HB3 . 30226 1 stop_ save_