################################### # 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 30668 _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' . . . 30668 1 2 '2D 1H-1H NOESY' . . . 30668 1 3 '2D 1H-15N HSQC' . . . 30668 1 4 '2D 1H-13C HSQC' . . . 30668 1 5 '2D 1H-1H E.COSY' . . . 30668 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 GLY H H 1 8.391 0.001 . . . . . . A 1 GLY H1 . 30668 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.745 0.016 . . . . . . A 1 GLY HA2 . 30668 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.377 0.012 . . . . . . A 1 GLY HA3 . 30668 1 4 . 1 . 1 1 1 GLY CA C 13 42.339 0.005 . . . . . . A 1 GLY CA . 30668 1 5 . 1 . 1 1 1 GLY N N 15 108.352 0.000 . . . . . . A 1 GLY N . 30668 1 6 . 1 . 1 2 2 ARG H H 1 7.847 0.002 . . . . . . A 2 ARG H . 30668 1 7 . 1 . 1 2 2 ARG HA H 1 4.363 0.013 . . . . . . A 2 ARG HA . 30668 1 8 . 1 . 1 2 2 ARG HB2 H 1 2.029 0.006 . . . . . . A 2 ARG HB2 . 30668 1 9 . 1 . 1 2 2 ARG HB3 H 1 1.751 0.008 . . . . . . A 2 ARG HB3 . 30668 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.592 0.003 . . . . . . A 2 ARG HG2 . 30668 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.592 0.004 . . . . . . A 2 ARG HG3 . 30668 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.207 0.017 . . . . . . A 2 ARG HD2 . 30668 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.195 0.011 . . . . . . A 2 ARG HD3 . 30668 1 14 . 1 . 1 2 2 ARG HE H 1 7.729 0.012 . . . . . . A 2 ARG HE . 30668 1 15 . 1 . 1 2 2 ARG CA C 13 53.636 0.000 . . . . . . A 2 ARG CA . 30668 1 16 . 1 . 1 2 2 ARG CB C 13 28.329 0.020 . . . . . . A 2 ARG CB . 30668 1 17 . 1 . 1 2 2 ARG CG C 13 24.901 0.000 . . . . . . A 2 ARG CG . 30668 1 18 . 1 . 1 2 2 ARG CD C 13 40.572 0.000 . . . . . . A 2 ARG CD . 30668 1 19 . 1 . 1 2 2 ARG N N 15 121.201 0.000 . . . . . . A 2 ARG N . 30668 1 20 . 1 . 1 2 2 ARG NE N 15 125.758 0.000 . . . . . . A 2 ARG NE . 30668 1 21 . 1 . 1 3 3 CYS H H 1 8.370 0.003 . . . . . . A 3 CYS H . 30668 1 22 . 1 . 1 3 3 CYS HA H 1 5.619 0.006 . . . . . . A 3 CYS HA . 30668 1 23 . 1 . 1 3 3 CYS HB2 H 1 3.014 0.005 . . . . . . A 3 CYS HB2 . 30668 1 24 . 1 . 1 3 3 CYS HB3 H 1 2.862 0.005 . . . . . . A 3 CYS HB3 . 30668 1 25 . 1 . 1 3 3 CYS CA C 13 53.267 0.000 . . . . . . A 3 CYS CA . 30668 1 26 . 1 . 1 3 3 CYS CB C 13 45.735 0.019 . . . . . . A 3 CYS CB . 30668 1 27 . 1 . 1 3 3 CYS N N 15 118.983 0.000 . . . . . . A 3 CYS N . 30668 1 28 . 1 . 1 4 4 TYR H H 1 9.213 0.003 . . . . . . A 4 TYR H . 30668 1 29 . 1 . 1 4 4 TYR HA H 1 4.842 0.009 . . . . . . A 4 TYR HA . 30668 1 30 . 1 . 1 4 4 TYR HB2 H 1 3.185 0.004 . . . . . . A 4 TYR HB2 . 30668 1 31 . 1 . 1 4 4 TYR HB3 H 1 3.012 0.007 . . . . . . A 4 TYR HB3 . 30668 1 32 . 1 . 1 4 4 TYR HD1 H 1 7.181 0.008 . . . . . . A 4 TYR HD1 . 30668 1 33 . 1 . 1 4 4 TYR HD2 H 1 7.181 0.008 . . . . . . A 4 TYR HD2 . 30668 1 34 . 1 . 1 4 4 TYR HE1 H 1 6.808 0.006 . . . . . . A 4 TYR HE1 . 30668 1 35 . 1 . 1 4 4 TYR HE2 H 1 6.808 0.006 . . . . . . A 4 TYR HE2 . 30668 1 36 . 1 . 1 4 4 TYR CA C 13 53.629 0.000 . . . . . . A 4 TYR CA . 30668 1 37 . 1 . 1 4 4 TYR CB C 13 37.163 0.033 . . . . . . A 4 TYR CB . 30668 1 38 . 1 . 1 4 4 TYR N N 15 122.230 0.000 . . . . . . A 4 TYR N . 30668 1 39 . 1 . 1 5 5 LYS H H 1 8.677 0.001 . . . . . . A 5 LYS H . 30668 1 40 . 1 . 1 5 5 LYS HA H 1 4.388 0.003 . . . . . . A 5 LYS HA . 30668 1 41 . 1 . 1 5 5 LYS HB2 H 1 1.967 0.010 . . . . . . A 5 LYS HB2 . 30668 1 42 . 1 . 1 5 5 LYS HB3 H 1 1.765 0.006 . . . . . . A 5 LYS HB3 . 30668 1 43 . 1 . 1 5 5 LYS HG2 H 1 1.506 0.007 . . . . . . A 5 LYS HG2 . 30668 1 44 . 1 . 1 5 5 LYS HG3 H 1 1.401 0.006 . . . . . . A 5 LYS HG3 . 30668 1 45 . 1 . 1 5 5 LYS HD2 H 1 1.722 0.002 . . . . . . A 5 LYS HD2 . 30668 1 46 . 1 . 1 5 5 LYS HD3 H 1 1.735 0.016 . . . . . . A 5 LYS HD3 . 30668 1 47 . 1 . 1 5 5 LYS HE2 H 1 3.031 0.002 . . . . . . A 5 LYS HE2 . 30668 1 48 . 1 . 1 5 5 LYS HE3 H 1 3.031 0.002 . . . . . . A 5 LYS HE3 . 30668 1 49 . 1 . 1 5 5 LYS CA C 13 53.636 0.000 . . . . . . A 5 LYS CA . 30668 1 50 . 1 . 1 5 5 LYS CB C 13 28.188 0.014 . . . . . . A 5 LYS CB . 30668 1 51 . 1 . 1 5 5 LYS CG C 13 22.271 0.020 . . . . . . A 5 LYS CG . 30668 1 52 . 1 . 1 5 5 LYS CD C 13 26.361 0.000 . . . . . . A 5 LYS CD . 30668 1 53 . 1 . 1 5 5 LYS CE C 13 39.223 0.000 . . . . . . A 5 LYS CE . 30668 1 54 . 1 . 1 5 5 LYS N N 15 124.486 0.000 . . . . . . A 5 LYS N . 30668 1 55 . 1 . 1 6 6 SER H H 1 7.623 0.002 . . . . . . A 6 SER H . 30668 1 56 . 1 . 1 6 6 SER HA H 1 4.423 0.003 . . . . . . A 6 SER HA . 30668 1 57 . 1 . 1 6 6 SER HB2 H 1 3.989 0.004 . . . . . . A 6 SER HB2 . 30668 1 58 . 1 . 1 6 6 SER HB3 H 1 3.795 0.002 . . . . . . A 6 SER HB3 . 30668 1 59 . 1 . 1 6 6 SER CA C 13 54.610 0.000 . . . . . . A 6 SER CA . 30668 1 60 . 1 . 1 6 6 SER CB C 13 62.007 0.003 . . . . . . A 6 SER CB . 30668 1 61 . 1 . 1 6 6 SER N N 15 115.311 0.000 . . . . . . A 6 SER N . 30668 1 62 . 1 . 1 7 7 LYS H H 1 8.253 0.004 . . . . . . A 7 LYS H . 30668 1 63 . 1 . 1 7 7 LYS HA H 1 4.644 0.007 . . . . . . A 7 LYS HA . 30668 1 64 . 1 . 1 7 7 LYS HB2 H 1 1.767 0.016 . . . . . . A 7 LYS HB2 . 30668 1 65 . 1 . 1 7 7 LYS HB3 H 1 1.716 0.013 . . . . . . A 7 LYS HB3 . 30668 1 66 . 1 . 1 7 7 LYS HG2 H 1 1.406 0.005 . . . . . . A 7 LYS HG2 . 30668 1 67 . 1 . 1 7 7 LYS HG3 H 1 1.284 0.007 . . . . . . A 7 LYS HG3 . 30668 1 68 . 1 . 1 7 7 LYS HD2 H 1 1.701 0.004 . . . . . . A 7 LYS HD2 . 30668 1 69 . 1 . 1 7 7 LYS HE2 H 1 3.008 0.009 . . . . . . A 7 LYS HE2 . 30668 1 70 . 1 . 1 7 7 LYS HE3 H 1 3.006 0.011 . . . . . . A 7 LYS HE3 . 30668 1 71 . 1 . 1 7 7 LYS CA C 13 50.466 0.000 . . . . . . A 7 LYS CA . 30668 1 72 . 1 . 1 7 7 LYS CB C 13 30.976 0.005 . . . . . . A 7 LYS CB . 30668 1 73 . 1 . 1 7 7 LYS CG C 13 22.006 0.017 . . . . . . A 7 LYS CG . 30668 1 74 . 1 . 1 7 7 LYS CD C 13 26.509 0.000 . . . . . . A 7 LYS CD . 30668 1 75 . 1 . 1 7 7 LYS CE C 13 39.228 0.004 . . . . . . A 7 LYS CE . 30668 1 76 . 1 . 1 7 7 LYS N N 15 119.865 0.000 . . . . . . A 7 LYS N . 30668 1 77 . 1 . 1 8 8 PRO HA H 1 5.116 0.006 . . . . . . A 8 PRO HA . 30668 1 78 . 1 . 1 8 8 PRO HB2 H 1 2.430 0.006 . . . . . . A 8 PRO HB2 . 30668 1 79 . 1 . 1 8 8 PRO HB3 H 1 2.116 0.007 . . . . . . A 8 PRO HB3 . 30668 1 80 . 1 . 1 8 8 PRO HG2 H 1 1.971 0.011 . . . . . . A 8 PRO HG2 . 30668 1 81 . 1 . 1 8 8 PRO HG3 H 1 1.849 0.008 . . . . . . A 8 PRO HG3 . 30668 1 82 . 1 . 1 8 8 PRO HD2 H 1 3.637 0.003 . . . . . . A 8 PRO HD2 . 30668 1 83 . 1 . 1 8 8 PRO HD3 H 1 3.524 0.004 . . . . . . A 8 PRO HD3 . 30668 1 84 . 1 . 1 8 8 PRO CA C 13 59.776 0.000 . . . . . . A 8 PRO CA . 30668 1 85 . 1 . 1 8 8 PRO CB C 13 30.308 0.004 . . . . . . A 8 PRO CB . 30668 1 86 . 1 . 1 8 8 PRO CG C 13 21.913 0.004 . . . . . . A 8 PRO CG . 30668 1 87 . 1 . 1 8 8 PRO CD C 13 47.528 0.002 . . . . . . A 8 PRO CD . 30668 1 88 . 1 . 1 9 9 PRO HA H 1 4.452 0.005 . . . . . . A 9 PRO HA . 30668 1 89 . 1 . 1 9 9 PRO HB2 H 1 2.327 0.011 . . . . . . A 9 PRO HB2 . 30668 1 90 . 1 . 1 9 9 PRO HB3 H 1 1.942 0.012 . . . . . . A 9 PRO HB3 . 30668 1 91 . 1 . 1 9 9 PRO HG2 H 1 2.119 0.000 . . . . . . A 9 PRO HG2 . 30668 1 92 . 1 . 1 9 9 PRO HG3 H 1 2.114 0.008 . . . . . . A 9 PRO HG3 . 30668 1 93 . 1 . 1 9 9 PRO HD2 H 1 3.815 0.004 . . . . . . A 9 PRO HD2 . 30668 1 94 . 1 . 1 9 9 PRO HD3 H 1 3.685 0.003 . . . . . . A 9 PRO HD3 . 30668 1 95 . 1 . 1 9 9 PRO CA C 13 61.008 0.000 . . . . . . A 9 PRO CA . 30668 1 96 . 1 . 1 9 9 PRO CB C 13 29.648 0.004 . . . . . . A 9 PRO CB . 30668 1 97 . 1 . 1 9 9 PRO CG C 13 24.952 0.000 . . . . . . A 9 PRO CG . 30668 1 98 . 1 . 1 9 9 PRO CD C 13 47.903 0.004 . . . . . . A 9 PRO CD . 30668 1 99 . 1 . 1 10 10 ILE H H 1 7.604 0.003 . . . . . . A 10 ILE H . 30668 1 100 . 1 . 1 10 10 ILE HA H 1 4.313 0.002 . . . . . . A 10 ILE HA . 30668 1 101 . 1 . 1 10 10 ILE HB H 1 1.689 0.010 . . . . . . A 10 ILE HB . 30668 1 102 . 1 . 1 10 10 ILE HG12 H 1 1.465 0.010 . . . . . . A 10 ILE HG12 . 30668 1 103 . 1 . 1 10 10 ILE HG13 H 1 1.000 0.007 . . . . . . A 10 ILE HG13 . 30668 1 104 . 1 . 1 10 10 ILE HG21 H 1 0.716 0.009 . . . . . . A 10 ILE HG21 . 30668 1 105 . 1 . 1 10 10 ILE HG22 H 1 0.716 0.009 . . . . . . A 10 ILE HG22 . 30668 1 106 . 1 . 1 10 10 ILE HG23 H 1 0.716 0.009 . . . . . . A 10 ILE HG23 . 30668 1 107 . 1 . 1 10 10 ILE HD11 H 1 0.837 0.003 . . . . . . A 10 ILE HD11 . 30668 1 108 . 1 . 1 10 10 ILE HD12 H 1 0.837 0.003 . . . . . . A 10 ILE HD12 . 30668 1 109 . 1 . 1 10 10 ILE HD13 H 1 0.837 0.003 . . . . . . A 10 ILE HD13 . 30668 1 110 . 1 . 1 10 10 ILE CA C 13 57.423 0.000 . . . . . . A 10 ILE CA . 30668 1 111 . 1 . 1 10 10 ILE CB C 13 37.816 0.000 . . . . . . A 10 ILE CB . 30668 1 112 . 1 . 1 10 10 ILE CG1 C 13 24.508 0.001 . . . . . . A 10 ILE CG1 . 30668 1 113 . 1 . 1 10 10 ILE CG2 C 13 14.503 0.000 . . . . . . A 10 ILE CG2 . 30668 1 114 . 1 . 1 10 10 ILE CD1 C 13 10.336 0.000 . . . . . . A 10 ILE CD1 . 30668 1 115 . 1 . 1 10 10 ILE N N 15 122.312 0.000 . . . . . . A 10 ILE N . 30668 1 116 . 1 . 1 11 11 CYS H H 1 8.401 0.003 . . . . . . A 11 CYS H . 30668 1 117 . 1 . 1 11 11 CYS HA H 1 5.466 0.005 . . . . . . A 11 CYS HA . 30668 1 118 . 1 . 1 11 11 CYS HB2 H 1 2.910 0.005 . . . . . . A 11 CYS HB2 . 30668 1 119 . 1 . 1 11 11 CYS HB3 H 1 2.910 0.005 . . . . . . A 11 CYS HB3 . 30668 1 120 . 1 . 1 11 11 CYS CA C 13 52.731 0.000 . . . . . . A 11 CYS CA . 30668 1 121 . 1 . 1 11 11 CYS N N 15 123.061 0.000 . . . . . . A 11 CYS N . 30668 1 122 . 1 . 1 12 12 PHE H H 1 8.914 0.002 . . . . . . A 12 PHE H . 30668 1 123 . 1 . 1 12 12 PHE HA H 1 4.898 0.004 . . . . . . A 12 PHE HA . 30668 1 124 . 1 . 1 12 12 PHE HB2 H 1 3.382 0.008 . . . . . . A 12 PHE HB2 . 30668 1 125 . 1 . 1 12 12 PHE HB3 H 1 3.129 0.007 . . . . . . A 12 PHE HB3 . 30668 1 126 . 1 . 1 12 12 PHE HD1 H 1 7.304 0.001 . . . . . . A 12 PHE HD1 . 30668 1 127 . 1 . 1 12 12 PHE HD2 H 1 7.304 0.001 . . . . . . A 12 PHE HD2 . 30668 1 128 . 1 . 1 12 12 PHE CA C 13 53.954 0.000 . . . . . . A 12 PHE CA . 30668 1 129 . 1 . 1 12 12 PHE CB C 13 36.803 0.010 . . . . . . A 12 PHE CB . 30668 1 130 . 1 . 1 12 12 PHE N N 15 121.823 0.000 . . . . . . A 12 PHE N . 30668 1 131 . 1 . 1 13 13 PRO HA H 1 4.435 0.003 . . . . . . A 13 PRO HA . 30668 1 132 . 1 . 1 13 13 PRO HB2 H 1 2.487 0.005 . . . . . . A 13 PRO HB2 . 30668 1 133 . 1 . 1 13 13 PRO HB3 H 1 2.049 0.008 . . . . . . A 13 PRO HB3 . 30668 1 134 . 1 . 1 13 13 PRO HG2 H 1 2.215 0.006 . . . . . . A 13 PRO HG2 . 30668 1 135 . 1 . 1 13 13 PRO HG3 H 1 2.111 0.002 . . . . . . A 13 PRO HG3 . 30668 1 136 . 1 . 1 13 13 PRO HD2 H 1 4.052 0.003 . . . . . . A 13 PRO HD2 . 30668 1 137 . 1 . 1 13 13 PRO HD3 H 1 4.052 0.003 . . . . . . A 13 PRO HD3 . 30668 1 138 . 1 . 1 13 13 PRO CA C 13 62.544 0.000 . . . . . . A 13 PRO CA . 30668 1 139 . 1 . 1 13 13 PRO CB C 13 29.115 0.001 . . . . . . A 13 PRO CB . 30668 1 140 . 1 . 1 13 13 PRO CG C 13 24.993 0.011 . . . . . . A 13 PRO CG . 30668 1 141 . 1 . 1 13 13 PRO CD C 13 48.592 0.000 . . . . . . A 13 PRO CD . 30668 1 142 . 1 . 1 14 14 ASP H H 1 7.785 0.001 . . . . . . A 14 ASP H . 30668 1 143 . 1 . 1 14 14 ASP HA H 1 4.539 0.006 . . . . . . A 14 ASP HA . 30668 1 144 . 1 . 1 14 14 ASP HB2 H 1 3.123 0.016 . . . . . . A 14 ASP HB2 . 30668 1 145 . 1 . 1 14 14 ASP HB3 H 1 2.739 0.016 . . . . . . A 14 ASP HB3 . 30668 1 146 . 1 . 1 14 14 ASP CA C 13 50.648 0.000 . . . . . . A 14 ASP CA . 30668 1 147 . 1 . 1 14 14 ASP CB C 13 35.993 0.009 . . . . . . A 14 ASP CB . 30668 1 148 . 1 . 1 14 14 ASP N N 15 114.022 0.000 . . . . . . A 14 ASP N . 30668 1 stop_ save_