################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18641 _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 $chemical_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' . . . 18641 1 6 '2D 1H-13C HSQC' . . . 18641 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.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 HA2 H 1 4.038 0.000 . . . . . A 1 GLY HA2 . 18641 1 2 . 1 1 1 1 GLY HA3 H 1 4.038 0.000 . . . . . A 1 GLY HA3 . 18641 1 3 . 1 1 1 1 GLY CA C 13 42.973 0.000 . . . . . A 1 GLY CA . 18641 1 4 . 1 1 2 2 CYS H H 1 8.778 0.000 . . . . . A 2 CYS H . 18641 1 5 . 1 1 2 2 CYS HA H 1 5.582 0.000 . . . . . A 2 CYS HA . 18641 1 6 . 1 1 2 2 CYS HB2 H 1 2.951 0.000 . . . . . A 2 CYS HB2 . 18641 1 7 . 1 1 2 2 CYS HB3 H 1 2.693 0.000 . . . . . A 2 CYS HB3 . 18641 1 8 . 1 1 2 2 CYS CA C 13 56.041 0.000 . . . . . A 2 CYS CA . 18641 1 9 . 1 1 2 2 CYS CB C 13 48.336 0.000 . . . . . A 2 CYS CB . 18641 1 10 . 1 1 3 3 TRP H H 1 8.959 0.000 . . . . . A 3 TRP H . 18641 1 11 . 1 1 3 3 TRP HA H 1 5.326 0.000 . . . . . A 3 TRP HA . 18641 1 12 . 1 1 3 3 TRP HB2 H 1 3.494 0.000 . . . . . A 3 TRP HB2 . 18641 1 13 . 1 1 3 3 TRP HB3 H 1 3.304 0.000 . . . . . A 3 TRP HB3 . 18641 1 14 . 1 1 3 3 TRP HD1 H 1 7.149 0.000 . . . . . A 3 TRP HD1 . 18641 1 15 . 1 1 3 3 TRP HE1 H 1 10.216 0.000 . . . . . A 3 TRP HE1 . 18641 1 16 . 1 1 3 3 TRP HE3 H 1 7.423 0.000 . . . . . A 3 TRP HE3 . 18641 1 17 . 1 1 3 3 TRP HZ2 H 1 7.372 0.000 . . . . . A 3 TRP HZ2 . 18641 1 18 . 1 1 3 3 TRP HZ3 H 1 7.058 0.000 . . . . . A 3 TRP HZ3 . 18641 1 19 . 1 1 3 3 TRP HH2 H 1 6.940 0.000 . . . . . A 3 TRP HH2 . 18641 1 20 . 1 1 3 3 TRP CA C 13 54.975 0.000 . . . . . A 3 TRP CA . 18641 1 21 . 1 1 3 3 TRP CB C 13 29.312 0.038 . . . . . A 3 TRP CB . 18641 1 22 . 1 1 4 4 PRO HA H 1 4.957 0.000 . . . . . A 4 PRO HA . 18641 1 23 . 1 1 4 4 PRO HB2 H 1 2.331 0.000 . . . . . A 4 PRO HB2 . 18641 1 24 . 1 1 4 4 PRO HB3 H 1 1.887 0.000 . . . . . A 4 PRO HB3 . 18641 1 25 . 1 1 4 4 PRO HG2 H 1 2.185 0.000 . . . . . A 4 PRO HG2 . 18641 1 26 . 1 1 4 4 PRO HG3 H 1 2.083 0.000 . . . . . A 4 PRO HG3 . 18641 1 27 . 1 1 4 4 PRO HD2 H 1 3.957 0.000 . . . . . A 4 PRO QD . 18641 1 28 . 1 1 4 4 PRO HD3 H 1 3.957 0.000 . . . . . A 4 PRO HD3 . 18641 1 29 . 1 1 4 4 PRO CA C 13 62.301 0.000 . . . . . A 4 PRO CA . 18641 1 30 . 1 1 4 4 PRO CB C 13 32.381 0.000 . . . . . A 4 PRO CB . 18641 1 31 . 1 1 4 4 PRO CG C 13 27.462 0.000 . . . . . A 4 PRO CG . 18641 1 32 . 1 1 4 4 PRO CD C 13 50.744 0.000 . . . . . A 4 PRO CD . 18641 1 33 . 1 1 5 5 VAL H H 1 7.375 0.000 . . . . . A 5 VAL H . 18641 1 34 . 1 1 5 5 VAL HA H 1 4.746 0.000 . . . . . A 5 VAL HA . 18641 1 35 . 1 1 5 5 VAL HB H 1 1.553 0.000 . . . . . A 5 VAL HB . 18641 1 36 . 1 1 5 5 VAL HG11 H 1 0.988 0.000 . . . . . A 5 VAL HG11 . 18641 1 37 . 1 1 5 5 VAL HG12 H 1 0.988 0.000 . . . . . A 5 VAL HG12 . 18641 1 38 . 1 1 5 5 VAL HG13 H 1 0.988 0.000 . . . . . A 5 VAL HG13 . 18641 1 39 . 1 1 5 5 VAL HG21 H 1 0.132 0.000 . . . . . A 5 VAL HG21 . 18641 1 40 . 1 1 5 5 VAL HG22 H 1 0.132 0.000 . . . . . A 5 VAL HG22 . 18641 1 41 . 1 1 5 5 VAL HG23 H 1 0.132 0.000 . . . . . A 5 VAL HG23 . 18641 1 42 . 1 1 5 5 VAL CA C 13 57.864 0.000 . . . . . A 5 VAL CA . 18641 1 43 . 1 1 5 5 VAL CB C 13 34.032 0.000 . . . . . A 5 VAL CB . 18641 1 44 . 1 1 5 5 VAL CG1 C 13 23.649 0.000 . . . . . A 5 VAL CG1 . 18641 1 45 . 1 1 5 5 VAL CG2 C 13 16.838 0.000 . . . . . A 5 VAL CG2 . 18641 1 46 . 1 1 6 6 PRO HA H 1 4.711 0.000 . . . . . A 6 PRO HA . 18641 1 47 . 1 1 6 6 PRO HB2 H 1 2.223 0.000 . . . . . A 6 PRO HB2 . 18641 1 48 . 1 1 6 6 PRO HB3 H 1 2.126 0.000 . . . . . A 6 PRO HB3 . 18641 1 49 . 1 1 6 6 PRO HG2 H 1 2.117 0.000 . . . . . A 6 PRO HG2 . 18641 1 50 . 1 1 6 6 PRO HG3 H 1 1.965 0.000 . . . . . A 6 PRO HG3 . 18641 1 51 . 1 1 6 6 PRO HD2 H 1 3.688 0.000 . . . . . A 6 PRO HD2 . 18641 1 52 . 1 1 6 6 PRO HD3 H 1 3.507 0.000 . . . . . A 6 PRO HD3 . 18641 1 53 . 1 1 6 6 PRO CA C 13 63.677 0.000 . . . . . A 6 PRO CA . 18641 1 54 . 1 1 6 6 PRO CB C 13 30.695 0.000 . . . . . A 6 PRO CB . 18641 1 55 . 1 1 6 6 PRO CG C 13 26.808 0.000 . . . . . A 6 PRO CG . 18641 1 56 . 1 1 6 6 PRO CD C 13 50.159 0.000 . . . . . A 6 PRO CD . 18641 1 57 . 1 1 7 7 TYR H H 1 6.440 0.000 . . . . . A 7 TYR H . 18641 1 58 . 1 1 7 7 TYR HA H 1 4.963 0.000 . . . . . A 7 TYR HA . 18641 1 59 . 1 1 7 7 TYR HB2 H 1 2.954 0.000 . . . . . A 7 TYR QB . 18641 1 60 . 1 1 7 7 TYR HB3 H 1 2.954 0.000 . . . . . A 7 TYR HB3 . 18641 1 61 . 1 1 7 7 TYR HD1 H 1 6.955 0.000 . . . . . A 7 TYR HD1 . 18641 1 62 . 1 1 7 7 TYR HD2 H 1 6.955 0.000 . . . . . A 7 TYR HD2 . 18641 1 63 . 1 1 7 7 TYR HE1 H 1 6.804 0.000 . . . . . A 7 TYR HE1 . 18641 1 64 . 1 1 7 7 TYR HE2 H 1 6.804 0.000 . . . . . A 7 TYR HE2 . 18641 1 65 . 1 1 7 7 TYR CA C 13 52.361 0.000 . . . . . A 7 TYR CA . 18641 1 66 . 1 1 7 7 TYR CB C 13 37.102 0.000 . . . . . A 7 TYR CB . 18641 1 67 . 1 1 8 8 PRO HA H 1 2.761 0.000 . . . . . A 8 PRO HA . 18641 1 68 . 1 1 8 8 PRO HB2 H 1 2.062 0.000 . . . . . A 8 PRO HB2 . 18641 1 69 . 1 1 8 8 PRO HB3 H 1 1.631 0.000 . . . . . A 8 PRO HB3 . 18641 1 70 . 1 1 8 8 PRO HG2 H 1 1.949 0.000 . . . . . A 8 PRO QG . 18641 1 71 . 1 1 8 8 PRO HG3 H 1 1.949 0.000 . . . . . A 8 PRO HG3 . 18641 1 72 . 1 1 8 8 PRO HD2 H 1 3.714 0.000 . . . . . A 8 PRO HD2 . 18641 1 73 . 1 1 8 8 PRO HD3 H 1 3.644 0.000 . . . . . A 8 PRO HD3 . 18641 1 74 . 1 1 8 8 PRO CA C 13 61.476 0.000 . . . . . A 8 PRO CA . 18641 1 75 . 1 1 8 8 PRO CB C 13 30.351 0.000 . . . . . A 8 PRO CB . 18641 1 76 . 1 1 8 8 PRO CG C 13 27.221 0.000 . . . . . A 8 PRO CG . 18641 1 77 . 1 1 8 8 PRO CD C 13 49.815 0.000 . . . . . A 8 PRO CD . 18641 1 78 . 1 1 9 9 PRO HA H 1 4.335 0.000 . . . . . A 9 PRO HA . 18641 1 79 . 1 1 9 9 PRO HB2 H 1 2.458 0.000 . . . . . A 9 PRO HB2 . 18641 1 80 . 1 1 9 9 PRO HB3 H 1 1.977 0.000 . . . . . A 9 PRO HB3 . 18641 1 81 . 1 1 9 9 PRO HG2 H 1 1.802 0.000 . . . . . A 9 PRO HG2 . 18641 1 82 . 1 1 9 9 PRO HG3 H 1 1.247 0.000 . . . . . A 9 PRO HG3 . 18641 1 83 . 1 1 9 9 PRO HD2 H 1 3.395 0.000 . . . . . A 9 PRO HD2 . 18641 1 84 . 1 1 9 9 PRO HD3 H 1 3.251 0.000 . . . . . A 9 PRO HD3 . 18641 1 85 . 1 1 9 9 PRO CA C 13 64.537 0.000 . . . . . A 9 PRO CA . 18641 1 86 . 1 1 9 9 PRO CB C 13 32.484 0.000 . . . . . A 9 PRO CB . 18641 1 87 . 1 1 9 9 PRO CG C 13 24.182 0.000 . . . . . A 9 PRO CG . 18641 1 88 . 1 1 9 9 PRO CD C 13 49.196 0.000 . . . . . A 9 PRO CD . 18641 1 89 . 1 1 10 10 PHE H H 1 9.095 0.000 . . . . . A 10 PHE H . 18641 1 90 . 1 1 10 10 PHE HA H 1 4.444 0.000 . . . . . A 10 PHE HA . 18641 1 91 . 1 1 10 10 PHE HB2 H 1 3.546 0.000 . . . . . A 10 PHE HB2 . 18641 1 92 . 1 1 10 10 PHE HB3 H 1 3.357 0.000 . . . . . A 10 PHE HB3 . 18641 1 93 . 1 1 10 10 PHE HD1 H 1 7.119 0.000 . . . . . A 10 PHE HD1 . 18641 1 94 . 1 1 10 10 PHE HD2 H 1 7.119 0.000 . . . . . A 10 PHE HD2 . 18641 1 95 . 1 1 10 10 PHE HE1 H 1 7.286 0.000 . . . . . A 10 PHE HE1 . 18641 1 96 . 1 1 10 10 PHE HE2 H 1 7.286 0.000 . . . . . A 10 PHE HE2 . 18641 1 97 . 1 1 10 10 PHE HZ H 1 7.333 0.000 . . . . . A 10 PHE HZ . 18641 1 98 . 1 1 10 10 PHE CA C 13 60.616 0.000 . . . . . A 10 PHE CA . 18641 1 99 . 1 1 10 10 PHE CB C 13 34.440 0.000 . . . . . A 10 PHE CB . 18641 1 100 . 1 1 11 11 PHE H H 1 7.082 0.000 . . . . . A 11 PHE H . 18641 1 101 . 1 1 11 11 PHE HA H 1 5.303 0.000 . . . . . A 11 PHE HA . 18641 1 102 . 1 1 11 11 PHE HB2 H 1 2.927 0.000 . . . . . A 11 PHE HB2 . 18641 1 103 . 1 1 11 11 PHE HB3 H 1 2.670 0.000 . . . . . A 11 PHE HB3 . 18641 1 104 . 1 1 11 11 PHE HD1 H 1 7.031 0.000 . . . . . A 11 PHE HD1 . 18641 1 105 . 1 1 11 11 PHE HD2 H 1 7.031 0.000 . . . . . A 11 PHE HD2 . 18641 1 106 . 1 1 11 11 PHE HE1 H 1 7.283 0.000 . . . . . A 11 PHE HE1 . 18641 1 107 . 1 1 11 11 PHE HE2 H 1 7.283 0.000 . . . . . A 11 PHE HE2 . 18641 1 108 . 1 1 11 11 PHE CA C 13 56.213 0.000 . . . . . A 11 PHE CA . 18641 1 109 . 1 1 11 11 PHE CB C 13 42.285 0.022 . . . . . A 11 PHE CB . 18641 1 110 . 1 1 12 12 ASP H H 1 8.693 0.000 . . . . . A 12 ASP H . 18641 1 111 . 1 1 12 12 ASP HA H 1 4.617 0.000 . . . . . A 12 ASP HA . 18641 1 112 . 1 1 12 12 ASP HB2 H 1 2.216 0.000 . . . . . A 12 ASP HB2 . 18641 1 113 . 1 1 12 12 ASP HB3 H 1 2.166 0.000 . . . . . A 12 ASP HB3 . 18641 1 114 . 1 1 12 12 ASP CA C 13 53.152 0.000 . . . . . A 12 ASP CA . 18641 1 115 . 1 1 12 12 ASP CB C 13 40.705 0.000 . . . . . A 12 ASP CB . 18641 1 116 . 1 1 13 13 CYS H H 1 8.253 0.000 . . . . . A 13 CYS H . 18641 1 117 . 1 1 13 13 CYS HA H 1 5.114 0.000 . . . . . A 13 CYS HA . 18641 1 118 . 1 1 13 13 CYS HB2 H 1 2.894 0.000 . . . . . A 13 CYS QB . 18641 1 119 . 1 1 13 13 CYS HB3 H 1 2.894 0.000 . . . . . A 13 CYS HB3 . 18641 1 120 . 1 1 13 13 CYS CA C 13 55.112 0.000 . . . . . A 13 CYS CA . 18641 1 121 . 1 1 13 13 CYS CB C 13 47.820 0.000 . . . . . A 13 CYS CB . 18641 1 122 . 1 1 14 14 LYS H H 1 8.606 0.000 . . . . . A 14 LYS H . 18641 1 123 . 1 1 14 14 LYS HA H 1 4.894 0.000 . . . . . A 14 LYS HA . 18641 1 124 . 1 1 14 14 LYS HB2 H 1 2.058 0.000 . . . . . A 14 LYS QB . 18641 1 125 . 1 1 14 14 LYS HB3 H 1 2.058 0.000 . . . . . A 14 LYS HB3 . 18641 1 126 . 1 1 14 14 LYS HG2 H 1 1.664 0.000 . . . . . A 14 LYS QG . 18641 1 127 . 1 1 14 14 LYS HG3 H 1 1.664 0.000 . . . . . A 14 LYS HG3 . 18641 1 128 . 1 1 14 14 LYS HD2 H 1 1.816 0.000 . . . . . A 14 LYS QD . 18641 1 129 . 1 1 14 14 LYS HD3 H 1 1.816 0.000 . . . . . A 14 LYS HD3 . 18641 1 130 . 1 1 14 14 LYS HE2 H 1 3.050 0.000 . . . . . A 14 LYS QE . 18641 1 131 . 1 1 14 14 LYS HE3 H 1 3.050 0.000 . . . . . A 14 LYS HE3 . 18641 1 132 . 1 1 14 14 LYS HZ1 H 1 7.587 0.000 . . . . . A 14 LYS HZ1 . 18641 1 133 . 1 1 14 14 LYS HZ2 H 1 7.587 0.000 . . . . . A 14 LYS HZ2 . 18641 1 134 . 1 1 14 14 LYS HZ3 H 1 7.587 0.000 . . . . . A 14 LYS HZ3 . 18641 1 135 . 1 1 14 14 LYS CA C 13 53.805 0.000 . . . . . A 14 LYS CA . 18641 1 136 . 1 1 14 14 LYS CB C 13 34.135 0.000 . . . . . A 14 LYS CB . 18641 1 137 . 1 1 14 14 LYS CG C 13 24.344 0.000 . . . . . A 14 LYS CG . 18641 1 138 . 1 1 14 14 LYS CD C 13 29.147 0.000 . . . . . A 14 LYS CD . 18641 1 139 . 1 1 14 14 LYS CE C 13 41.756 0.000 . . . . . A 14 LYS CE . 18641 1 140 . 1 1 15 15 PRO HA H 1 4.502 0.000 . . . . . A 15 PRO HA . 18641 1 141 . 1 1 15 15 PRO HB2 H 1 2.345 0.000 . . . . . A 15 PRO HB2 . 18641 1 142 . 1 1 15 15 PRO HB3 H 1 2.006 0.000 . . . . . A 15 PRO HB3 . 18641 1 143 . 1 1 15 15 PRO HG2 H 1 2.090 0.000 . . . . . A 15 PRO HG2 . 18641 1 144 . 1 1 15 15 PRO HG3 H 1 2.043 0.000 . . . . . A 15 PRO HG3 . 18641 1 145 . 1 1 15 15 PRO HD2 H 1 3.893 0.000 . . . . . A 15 PRO HD2 . 18641 1 146 . 1 1 15 15 PRO HD3 H 1 3.764 0.000 . . . . . A 15 PRO HD3 . 18641 1 147 . 1 1 15 15 PRO CA C 13 63.196 0.000 . . . . . A 15 PRO CA . 18641 1 148 . 1 1 15 15 PRO CB C 13 31.830 0.000 . . . . . A 15 PRO CB . 18641 1 149 . 1 1 15 15 PRO CG C 13 27.221 0.000 . . . . . A 15 PRO CG . 18641 1 150 . 1 1 15 15 PRO CD C 13 50.710 0.000 . . . . . A 15 PRO CD . 18641 1 151 . 1 1 16 16 ASN H H 1 8.418 0.000 . . . . . A 16 ASN H . 18641 1 152 . 1 1 16 16 ASN HA H 1 4.619 0.000 . . . . . A 16 ASN HA . 18641 1 153 . 1 1 16 16 ASN HB2 H 1 2.877 0.000 . . . . . A 16 ASN HB2 . 18641 1 154 . 1 1 16 16 ASN HB3 H 1 2.820 0.000 . . . . . A 16 ASN HB3 . 18641 1 155 . 1 1 16 16 ASN HD21 H 1 7.024 0.000 . . . . . A 16 ASN HD21 . 18641 1 156 . 1 1 16 16 ASN HD22 H 1 7.695 0.000 . . . . . A 16 ASN HD22 . 18641 1 157 . 1 1 16 16 ASN CA C 13 51.088 0.000 . . . . . A 16 ASN CA . 18641 1 158 . 1 1 16 16 ASN CB C 13 38.846 0.000 . . . . . A 16 ASN CB . 18641 1 stop_ save_