################################### # 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 31148 _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' . . . 31148 1 2 '2D 1H-1H TOCSY' . . . 31148 1 3 '2D 1H-15N HSQC' . . . 31148 1 4 '2D 1H-13C HSQC' . . . 31148 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 GLU HA H 1 4.113 0.003 . . . . . . A 1 GLU HA . 31148 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.106 0.004 . 2 . . . . A 1 GLU HB2 . 31148 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.106 0.004 . 2 . . . . A 1 GLU HB3 . 31148 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.426 0.004 . . . . . . A 1 GLU HG2 . 31148 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.341 0.001 . . . . . . A 1 GLU HG3 . 31148 1 6 . 1 . 1 1 1 GLU CA C 13 57.437 0.000 . . . . . . A 1 GLU CA . 31148 1 7 . 1 . 1 1 1 GLU CB C 13 28.750 0.000 . . . . . . A 1 GLU CB . 31148 1 8 . 1 . 1 1 1 GLU CG C 13 33.438 0.000 . . . . . . A 1 GLU CG . 31148 1 9 . 1 . 1 2 2 GLY H H 1 8.854 0.002 . . . . . . A 2 GLY H . 31148 1 10 . 1 . 1 2 2 GLY HA2 H 1 4.032 0.001 . . . . . . A 2 GLY HA2 . 31148 1 11 . 1 . 1 2 2 GLY HA3 H 1 3.900 0.005 . . . . . . A 2 GLY HA3 . 31148 1 12 . 1 . 1 2 2 GLY CA C 13 46.227 0.000 . . . . . . A 2 GLY CA . 31148 1 13 . 1 . 1 2 2 GLY N N 15 112.052 0.000 . . . . . . A 2 GLY N . 31148 1 14 . 1 . 1 3 3 CYS H H 1 8.385 0.001 . . . . . . A 3 CYS H . 31148 1 15 . 1 . 1 3 3 CYS HA H 1 4.881 0.004 . . . . . . A 3 CYS HA . 31148 1 16 . 1 . 1 3 3 CYS HB2 H 1 3.552 0.002 . . . . . . A 3 CYS HB2 . 31148 1 17 . 1 . 1 3 3 CYS HB3 H 1 3.003 0.004 . . . . . . A 3 CYS HB3 . 31148 1 18 . 1 . 1 3 3 CYS CA C 13 54.707 0.000 . . . . . . A 3 CYS CA . 31148 1 19 . 1 . 1 3 3 CYS CB C 13 38.437 0.012 . . . . . . A 3 CYS CB . 31148 1 20 . 1 . 1 3 3 CYS N N 15 119.606 0.000 . . . . . . A 3 CYS N . 31148 1 21 . 1 . 1 4 4 CYS H H 1 8.117 0.001 . . . . . . A 4 CYS H . 31148 1 22 . 1 . 1 4 4 CYS HA H 1 4.331 0.003 . . . . . . A 4 CYS HA . 31148 1 23 . 1 . 1 4 4 CYS HB2 H 1 3.108 0.001 . . . . . . A 4 CYS HB2 . 31148 1 24 . 1 . 1 4 4 CYS HB3 H 1 3.056 0.001 . . . . . . A 4 CYS HB3 . 31148 1 25 . 1 . 1 4 4 CYS CA C 13 58.967 0.000 . . . . . . A 4 CYS CA . 31148 1 26 . 1 . 1 4 4 CYS CB C 13 41.367 0.002 . . . . . . A 4 CYS CB . 31148 1 27 . 1 . 1 4 4 CYS N N 15 115.992 0.000 . . . . . . A 4 CYS N . 31148 1 28 . 1 . 1 5 5 THR H H 1 8.036 0.001 . . . . . . A 5 THR H . 31148 1 29 . 1 . 1 5 5 THR HA H 1 4.227 0.003 . . . . . . A 5 THR HA . 31148 1 30 . 1 . 1 5 5 THR HB H 1 4.384 0.001 . . . . . . A 5 THR HB . 31148 1 31 . 1 . 1 5 5 THR HG21 H 1 1.096 0.003 . . . . . . A 5 THR HG21 . 31148 1 32 . 1 . 1 5 5 THR HG22 H 1 1.096 0.003 . . . . . . A 5 THR HG22 . 31148 1 33 . 1 . 1 5 5 THR HG23 H 1 1.096 0.003 . . . . . . A 5 THR HG23 . 31148 1 34 . 1 . 1 5 5 THR CA C 13 62.555 0.000 . . . . . . A 5 THR CA . 31148 1 35 . 1 . 1 5 5 THR CB C 13 68.702 0.000 . . . . . . A 5 THR CB . 31148 1 36 . 1 . 1 5 5 THR CG2 C 13 21.766 0.000 . . . . . . A 5 THR CG2 . 31148 1 37 . 1 . 1 6 6 ASP H H 1 8.036 0.003 . . . . . . A 6 ASP H . 31148 1 38 . 1 . 1 6 6 ASP HA H 1 5.016 0.005 . . . . . . A 6 ASP HA . 31148 1 39 . 1 . 1 6 6 ASP HB2 H 1 3.114 0.006 . . . . . . A 6 ASP HB2 . 31148 1 40 . 1 . 1 6 6 ASP HB3 H 1 2.657 0.002 . . . . . . A 6 ASP HB3 . 31148 1 41 . 1 . 1 6 6 ASP CA C 13 50.758 0.000 . . . . . . A 6 ASP CA . 31148 1 42 . 1 . 1 6 6 ASP CB C 13 41.542 0.000 . . . . . . A 6 ASP CB . 31148 1 43 . 1 . 1 7 7 PRO HA H 1 4.235 0.003 . . . . . . A 7 PRO HA . 31148 1 44 . 1 . 1 7 7 PRO HB2 H 1 2.326 0.003 . . . . . . A 7 PRO HB2 . 31148 1 45 . 1 . 1 7 7 PRO HB3 H 1 1.879 0.001 . . . . . . A 7 PRO HB3 . 31148 1 46 . 1 . 1 7 7 PRO HG2 H 1 1.981 0.003 . 2 . . . . A 7 PRO HG2 . 31148 1 47 . 1 . 1 7 7 PRO HG3 H 1 1.981 0.003 . 2 . . . . A 7 PRO HG3 . 31148 1 48 . 1 . 1 7 7 PRO HD2 H 1 3.897 0.014 . . . . . . A 7 PRO HD2 . 31148 1 49 . 1 . 1 7 7 PRO HD3 H 1 3.857 0.006 . . . . . . A 7 PRO HD3 . 31148 1 50 . 1 . 1 7 7 PRO CA C 13 64.652 0.000 . . . . . . A 7 PRO CA . 31148 1 51 . 1 . 1 7 7 PRO CB C 13 32.256 0.020 . . . . . . A 7 PRO CB . 31148 1 52 . 1 . 1 7 7 PRO CG C 13 27.419 0.000 . . . . . . A 7 PRO CG . 31148 1 53 . 1 . 1 7 7 PRO CD C 13 51.084 0.012 . . . . . . A 7 PRO CD . 31148 1 54 . 1 . 1 8 8 ARG H H 1 8.281 0.002 . . . . . . A 8 ARG H . 31148 1 55 . 1 . 1 8 8 ARG HA H 1 4.146 0.002 . . . . . . A 8 ARG HA . 31148 1 56 . 1 . 1 8 8 ARG HB2 H 1 1.839 0.002 . . . . . . A 8 ARG HB2 . 31148 1 57 . 1 . 1 8 8 ARG HB3 H 1 1.689 0.001 . . . . . . A 8 ARG HB3 . 31148 1 58 . 1 . 1 8 8 ARG HG2 H 1 1.550 0.001 . 2 . . . . A 8 ARG HG2 . 31148 1 59 . 1 . 1 8 8 ARG HG3 H 1 1.550 0.001 . 2 . . . . A 8 ARG HG3 . 31148 1 60 . 1 . 1 8 8 ARG HD2 H 1 3.117 0.004 . 2 . . . . A 8 ARG HD2 . 31148 1 61 . 1 . 1 8 8 ARG HD3 H 1 3.117 0.004 . 2 . . . . A 8 ARG HD3 . 31148 1 62 . 1 . 1 8 8 ARG HE H 1 7.322 0.001 . . . . . . A 8 ARG HE . 31148 1 63 . 1 . 1 8 8 ARG CA C 13 56.496 0.000 . . . . . . A 8 ARG CA . 31148 1 64 . 1 . 1 8 8 ARG CB C 13 29.894 0.011 . . . . . . A 8 ARG CB . 31148 1 65 . 1 . 1 8 8 ARG CG C 13 27.206 0.000 . . . . . . A 8 ARG CG . 31148 1 66 . 1 . 1 8 8 ARG CD C 13 42.763 0.000 . . . . . . A 8 ARG CD . 31148 1 67 . 1 . 1 9 9 CYS H H 1 7.848 0.001 . . . . . . A 9 CYS H . 31148 1 68 . 1 . 1 9 9 CYS HA H 1 4.575 0.002 . . . . . . A 9 CYS HA . 31148 1 69 . 1 . 1 9 9 CYS HB2 H 1 3.415 0.007 . . . . . . A 9 CYS HB2 . 31148 1 70 . 1 . 1 9 9 CYS HB3 H 1 2.951 0.002 . . . . . . A 9 CYS HB3 . 31148 1 71 . 1 . 1 9 9 CYS CA C 13 56.421 0.000 . . . . . . A 9 CYS CA . 31148 1 72 . 1 . 1 9 9 CYS CB C 13 40.496 0.000 . . . . . . A 9 CYS CB . 31148 1 73 . 1 . 1 9 9 CYS N N 15 118.040 0.000 . . . . . . A 9 CYS N . 31148 1 74 . 1 . 1 10 10 ARG H H 1 8.004 0.002 . . . . . . A 10 ARG H . 31148 1 75 . 1 . 1 10 10 ARG HA H 1 4.108 0.002 . . . . . . A 10 ARG HA . 31148 1 76 . 1 . 1 10 10 ARG HB2 H 1 1.708 0.003 . 2 . . . . A 10 ARG HB2 . 31148 1 77 . 1 . 1 10 10 ARG HB3 H 1 1.708 0.003 . 2 . . . . A 10 ARG HB3 . 31148 1 78 . 1 . 1 10 10 ARG HG2 H 1 1.446 0.004 . . . . . . A 10 ARG HG2 . 31148 1 79 . 1 . 1 10 10 ARG HG3 H 1 1.415 0.029 . . . . . . A 10 ARG HG3 . 31148 1 80 . 1 . 1 10 10 ARG HD2 H 1 3.062 0.003 . 2 . . . . A 10 ARG HD2 . 31148 1 81 . 1 . 1 10 10 ARG HD3 H 1 3.062 0.003 . 2 . . . . A 10 ARG HD3 . 31148 1 82 . 1 . 1 10 10 ARG HE H 1 7.030 0.004 . . . . . . A 10 ARG HE . 31148 1 83 . 1 . 1 10 10 ARG CA C 13 57.013 0.000 . . . . . . A 10 ARG CA . 31148 1 84 . 1 . 1 10 10 ARG CB C 13 29.632 0.000 . . . . . . A 10 ARG CB . 31148 1 85 . 1 . 1 10 10 ARG CG C 13 26.766 0.001 . . . . . . A 10 ARG CG . 31148 1 86 . 1 . 1 10 10 ARG CD C 13 43.082 0.000 . . . . . . A 10 ARG CD . 31148 1 87 . 1 . 1 10 10 ARG N N 15 118.926 0.000 . . . . . . A 10 ARG N . 31148 1 88 . 1 . 1 11 11 IYR H H 1 7.519 0.017 . . . . . . A 11 IYR H . 31148 1 89 . 1 . 1 11 11 IYR CA C 13 57.130 0.000 . . . . . . A 11 IYR CA . 31148 1 90 . 1 . 1 11 11 IYR CB C 13 38.382 0.000 . . . . . . A 11 IYR CB . 31148 1 91 . 1 . 1 11 11 IYR HA H 1 4.574 0.000 . . . . . . A 11 IYR HA . 31148 1 92 . 1 . 1 11 11 IYR HB2 H 1 2.953 0.004 . 2 . . . . A 11 IYR HB2 . 31148 1 93 . 1 . 1 11 11 IYR HB3 H 1 2.953 0.004 . 2 . . . . A 11 IYR HB3 . 31148 1 94 . 1 . 1 11 11 IYR HD H 1 7.016 0.002 . . . . . . A 11 IYR HD . 31148 1 95 . 1 . 1 11 11 IYR HG H 1 6.837 0.001 . . . . . . A 11 IYR HG . 31148 1 96 . 1 . 1 11 11 IYR HH H 1 7.531 0.013 . . . . . . A 11 IYR HH . 31148 1 97 . 1 . 1 12 12 GLN H H 1 8.011 0.002 . . . . . . A 12 GLN H . 31148 1 98 . 1 . 1 12 12 GLN HA H 1 4.190 0.003 . . . . . . A 12 GLN HA . 31148 1 99 . 1 . 1 12 12 GLN HB2 H 1 1.879 0.002 . 2 . . . . A 12 GLN HB2 . 31148 1 100 . 1 . 1 12 12 GLN HB3 H 1 1.879 0.002 . 2 . . . . A 12 GLN HB3 . 31148 1 101 . 1 . 1 12 12 GLN HG2 H 1 2.148 0.001 . . . . . . A 12 GLN HG2 . 31148 1 102 . 1 . 1 12 12 GLN HG3 H 1 2.076 0.001 . . . . . . A 12 GLN HG3 . 31148 1 103 . 1 . 1 12 12 GLN CA C 13 55.619 0.000 . . . . . . A 12 GLN CA . 31148 1 104 . 1 . 1 12 12 GLN CB C 13 28.784 0.000 . . . . . . A 12 GLN CB . 31148 1 105 . 1 . 1 12 12 GLN CG C 13 33.988 0.000 . . . . . . A 12 GLN CG . 31148 1 106 . 1 . 1 12 12 GLN N N 15 118.692 0.000 . . . . . . A 12 GLN N . 31148 1 107 . 1 . 1 13 13 CYS H H 1 8.152 0.002 . . . . . . A 13 CYS H . 31148 1 108 . 1 . 1 13 13 CYS HA H 1 4.572 0.002 . . . . . . A 13 CYS HA . 31148 1 109 . 1 . 1 13 13 CYS HB2 H 1 3.058 0.001 . . . . . . A 13 CYS HB2 . 31148 1 110 . 1 . 1 13 13 CYS HB3 H 1 3.001 0.002 . . . . . . A 13 CYS HB3 . 31148 1 111 . 1 . 1 13 13 CYS CA C 13 55.069 0.000 . . . . . . A 13 CYS CA . 31148 1 112 . 1 . 1 13 13 CYS CB C 13 38.019 0.012 . . . . . . A 13 CYS CB . 31148 1 113 . 1 . 1 13 13 CYS N N 15 123.548 0.000 . . . . . . A 13 CYS N . 31148 1 114 . 1 . 1 14 14 TYR H H 1 8.109 0.002 . . . . . . A 14 TYR H . 31148 1 115 . 1 . 1 14 14 TYR HA H 1 4.592 0.004 . . . . . . A 14 TYR HA . 31148 1 116 . 1 . 1 14 14 TYR HB2 H 1 3.013 0.003 . . . . . . A 14 TYR HB2 . 31148 1 117 . 1 . 1 14 14 TYR HB3 H 1 2.832 0.002 . . . . . . A 14 TYR HB3 . 31148 1 118 . 1 . 1 14 14 TYR HD1 H 1 7.036 0.000 . 3 . . . . A 14 TYR HD1 . 31148 1 119 . 1 . 1 14 14 TYR HD2 H 1 7.036 0.000 . 3 . . . . A 14 TYR HD2 . 31148 1 120 . 1 . 1 14 14 TYR HE1 H 1 6.727 0.000 . 3 . . . . A 14 TYR HE1 . 31148 1 121 . 1 . 1 14 14 TYR HE2 H 1 6.727 0.000 . 3 . . . . A 14 TYR HE2 . 31148 1 122 . 1 . 1 14 14 TYR CA C 13 57.135 0.000 . . . . . . A 14 TYR CA . 31148 1 123 . 1 . 1 14 14 TYR CB C 13 38.199 0.041 . . . . . . A 14 TYR CB . 31148 1 124 . 1 . 1 14 14 TYR N N 15 120.420 0.000 . . . . . . A 14 TYR N . 31148 1 125 . 1 . 1 15 15 LYS H H 1 7.948 0.002 . . . . . . A 15 LYS H . 31148 1 126 . 1 . 1 15 15 LYS HA H 1 4.284 0.001 . . . . . . A 15 LYS HA . 31148 1 127 . 1 . 1 15 15 LYS HB2 H 1 1.782 0.003 . . . . . . A 15 LYS HB2 . 31148 1 128 . 1 . 1 15 15 LYS HB3 H 1 1.612 0.004 . . . . . . A 15 LYS HB3 . 31148 1 129 . 1 . 1 15 15 LYS HG2 H 1 1.202 0.002 . 2 . . . . A 15 LYS HG2 . 31148 1 130 . 1 . 1 15 15 LYS HG3 H 1 1.202 0.002 . 2 . . . . A 15 LYS HG3 . 31148 1 131 . 1 . 1 15 15 LYS HD2 H 1 1.384 0.002 . 2 . . . . A 15 LYS HD2 . 31148 1 132 . 1 . 1 15 15 LYS HD3 H 1 1.384 0.002 . 2 . . . . A 15 LYS HD3 . 31148 1 133 . 1 . 1 15 15 LYS HE2 H 1 3.103 0.002 . . . . . . A 15 LYS HE2 . 31148 1 134 . 1 . 1 15 15 LYS HE3 H 1 3.015 0.002 . . . . . . A 15 LYS HE3 . 31148 1 135 . 1 . 1 15 15 LYS HZ1 H 1 7.881 0.003 . 1 . . . . A 15 LYS HZ1 . 31148 1 136 . 1 . 1 15 15 LYS HZ2 H 1 7.881 0.003 . 1 . . . . A 15 LYS HZ2 . 31148 1 137 . 1 . 1 15 15 LYS HZ3 H 1 7.881 0.003 . 1 . . . . A 15 LYS HZ3 . 31148 1 138 . 1 . 1 15 15 LYS CA C 13 55.459 0.000 . . . . . . A 15 LYS CA . 31148 1 139 . 1 . 1 15 15 LYS CB C 13 33.188 0.000 . . . . . . A 15 LYS CB . 31148 1 140 . 1 . 1 15 15 LYS CG C 13 24.951 0.000 . . . . . . A 15 LYS CG . 31148 1 141 . 1 . 1 15 15 LYS CD C 13 29.927 0.000 . . . . . . A 15 LYS CD . 31148 1 142 . 1 . 1 15 15 LYS CE C 13 42.189 0.000 . . . . . . A 15 LYS CE . 31148 1 143 . 1 . 1 15 15 LYS N N 15 123.179 0.000 . . . . . . A 15 LYS N . 31148 1 stop_ save_