################################### # 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 30382 _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 $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' . . . 30382 1 2 '2D 1H-1H NOESY' . . . 30382 1 3 '2D 1H-13C HSQC' . . . 30382 1 4 '2D 1H-15N HSQC' . . . 30382 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 CYS H H 1 8.364 0.008 . . . . . . A 1 CYS H1 . 30382 1 2 . 1 1 1 1 CYS HA H 1 5.684 0.007 . . . . . . A 1 CYS HA . 30382 1 3 . 1 1 1 1 CYS HB2 H 1 2.921 0.004 . . . . . . A 1 CYS HB2 . 30382 1 4 . 1 1 1 1 CYS HB3 H 1 2.798 0.004 . . . . . . A 1 CYS HB3 . 30382 1 5 . 1 1 1 1 CYS CA C 13 55.558 0.000 . . . . . . A 1 CYS CA . 30382 1 6 . 1 1 1 1 CYS CB C 13 48.903 0.000 . . . . . . A 1 CYS CB . 30382 1 7 . 1 1 1 1 CYS N N 15 119.871 0.000 . . . . . . A 1 CYS N . 30382 1 8 . 1 1 2 2 THR H H 1 8.947 0.003 . . . . . . A 2 THR H . 30382 1 9 . 1 1 2 2 THR HA H 1 4.298 0.009 . . . . . . A 2 THR HA . 30382 1 10 . 1 1 2 2 THR HB H 1 4.410 0.006 . . . . . . A 2 THR HB . 30382 1 11 . 1 1 2 2 THR HG21 H 1 1.296 0.003 . . . . . . A 2 THR HG21 . 30382 1 12 . 1 1 2 2 THR HG22 H 1 1.296 0.003 . . . . . . A 2 THR HG22 . 30382 1 13 . 1 1 2 2 THR HG23 H 1 1.296 0.003 . . . . . . A 2 THR HG23 . 30382 1 14 . 1 1 2 2 THR CA C 13 65.288 0.000 . . . . . . A 2 THR CA . 30382 1 15 . 1 1 2 2 THR CB C 13 69.728 0.000 . . . . . . A 2 THR CB . 30382 1 16 . 1 1 2 2 THR CG2 C 13 22.495 0.000 . . . . . . A 2 THR CG2 . 30382 1 17 . 1 1 2 2 THR N N 15 114.240 0.000 . . . . . . A 2 THR N . 30382 1 18 . 1 1 3 3 HIS H H 1 8.328 0.003 . . . . . . A 3 HIS H . 30382 1 19 . 1 1 3 3 HIS HA H 1 4.722 0.004 . . . . . . A 3 HIS HA . 30382 1 20 . 1 1 3 3 HIS HB2 H 1 2.993 0.006 . . . . . . A 3 HIS HB2 . 30382 1 21 . 1 1 3 3 HIS HB3 H 1 2.845 0.007 . . . . . . A 3 HIS HB3 . 30382 1 22 . 1 1 3 3 HIS HD2 H 1 7.016 0.001 . . . . . . A 3 HIS HD2 . 30382 1 23 . 1 1 3 3 HIS HE1 H 1 8.505 0.000 . . . . . . A 3 HIS HE1 . 30382 1 24 . 1 1 3 3 HIS CB C 13 30.932 0.012 . . . . . . A 3 HIS CB . 30382 1 25 . 1 1 3 3 HIS N N 15 115.139 0.000 . . . . . . A 3 HIS N . 30382 1 26 . 1 1 4 4 DPN H H 1 8.637 0.005 . . . . . . A 4 DPN H . 30382 1 27 . 1 1 4 4 DPN N N 15 124.502 0.000 . . . . . . A 4 DPN N . 30382 1 28 . 1 1 4 4 DPN CA C 13 53.780 0.000 . . . . . . A 4 DPN CA . 30382 1 29 . 1 1 4 4 DPN CB C 13 40.693 0.000 . . . . . . A 4 DPN CB . 30382 1 30 . 1 1 4 4 DPN HA H 1 5.169 0.004 . . . . . . A 4 DPN HA . 30382 1 31 . 1 1 4 4 DPN HB2 H 1 2.857 0.011 . . . . . . A 4 DPN HB2 . 30382 1 32 . 1 1 4 4 DPN HD2 H 1 7.147 0.002 . . . . . . A 4 DPN HD2 . 30382 1 33 . 1 1 4 4 DPN HE2 H 1 7.235 0.000 . . . . . . A 4 DPN HE2 . 30382 1 34 . 1 1 5 5 MMO N N 15 2.743 0.000 . . . . . . A 5 MMO N . 30382 1 35 . 1 1 5 5 MMO CA C 13 60.747 0.000 . . . . . . A 5 MMO CA . 30382 1 36 . 1 1 5 5 MMO CB C 13 28.001 0.012 . . . . . . A 5 MMO CB . 30382 1 37 . 1 1 5 5 MMO CG C 13 27.596 0.000 . . . . . . A 5 MMO CG . 30382 1 38 . 1 1 5 5 MMO HA H 1 4.134 0.005 . . . . . . A 5 MMO HA . 30382 1 39 . 1 1 5 5 MMO HCB1 H 1 1.036 0.007 . . . . . . A 5 MMO HCB1 . 30382 1 40 . 1 1 5 5 MMO HCD1 H 1 2.696 0.005 . . . . . . A 5 MMO HCD1 . 30382 1 41 . 1 1 5 5 MMO HCB2 H 1 0.869 0.005 . . . . . . A 5 MMO HCB2 . 30382 1 42 . 1 1 5 5 MMO HCG1 H 1 0.666 0.003 . . . . . . A 5 MMO HCG1 . 30382 1 43 . 1 1 5 5 MMO HE H 1 6.802 0.003 . . . . . . A 5 MMO HE . 30382 1 44 . 1 1 5 5 MMO NE N 15 119.704 0.000 . . . . . . A 5 MMO NE . 30382 1 45 . 1 1 6 6 TRP H H 1 8.056 0.006 . . . . . . A 6 TRP H . 30382 1 46 . 1 1 6 6 TRP HA H 1 4.535 0.004 . . . . . . A 6 TRP HA . 30382 1 47 . 1 1 6 6 TRP HB2 H 1 3.160 0.006 . . . . . . A 6 TRP HB2 . 30382 1 48 . 1 1 6 6 TRP HB3 H 1 3.041 0.005 . . . . . . A 6 TRP HB3 . 30382 1 49 . 1 1 6 6 TRP HD1 H 1 7.087 0.004 . . . . . . A 6 TRP HD1 . 30382 1 50 . 1 1 6 6 TRP HE1 H 1 9.964 0.000 . . . . . . A 6 TRP HE1 . 30382 1 51 . 1 1 6 6 TRP HE3 H 1 7.531 0.004 . . . . . . A 6 TRP HE3 . 30382 1 52 . 1 1 6 6 TRP HZ2 H 1 7.387 0.000 . . . . . . A 6 TRP HZ2 . 30382 1 53 . 1 1 6 6 TRP HZ3 H 1 7.055 0.000 . . . . . . A 6 TRP HZ3 . 30382 1 54 . 1 1 6 6 TRP CA C 13 55.678 0.000 . . . . . . A 6 TRP CA . 30382 1 55 . 1 1 6 6 TRP CB C 13 27.352 0.012 . . . . . . A 6 TRP CB . 30382 1 56 . 1 1 6 6 TRP N N 15 119.204 0.000 . . . . . . A 6 TRP N . 30382 1 57 . 1 1 6 6 TRP NE1 N 15 128.467 0.000 . . . . . . A 6 TRP NE1 . 30382 1 58 . 1 1 7 7 PRO HA H 1 3.987 0.004 . . . . . . A 7 PRO HA . 30382 1 59 . 1 1 7 7 PRO HB2 H 1 1.918 0.003 . . . . . . A 7 PRO HB2 . 30382 1 60 . 1 1 7 7 PRO HB3 H 1 1.678 0.005 . . . . . . A 7 PRO HB3 . 30382 1 61 . 1 1 7 7 PRO HG2 H 1 1.888 0.002 . . . . . . A 7 PRO HG2 . 30382 1 62 . 1 1 7 7 PRO HG3 H 1 1.783 0.002 . . . . . . A 7 PRO HG3 . 30382 1 63 . 1 1 7 7 PRO HD2 H 1 3.512 0.002 . . . . . . A 7 PRO HD2 . 30382 1 64 . 1 1 7 7 PRO HD3 H 1 3.389 0.003 . . . . . . A 7 PRO HD3 . 30382 1 65 . 1 1 7 7 PRO CA C 13 63.246 0.000 . . . . . . A 7 PRO CA . 30382 1 66 . 1 1 7 7 PRO CB C 13 32.518 0.036 . . . . . . A 7 PRO CB . 30382 1 67 . 1 1 7 7 PRO CG C 13 27.388 0.024 . . . . . . A 7 PRO CG . 30382 1 68 . 1 1 7 7 PRO CD C 13 50.284 0.012 . . . . . . A 7 PRO CD . 30382 1 69 . 1 1 8 8 ILE H H 1 7.998 0.002 . . . . . . A 8 ILE H . 30382 1 70 . 1 1 8 8 ILE HA H 1 4.177 0.004 . . . . . . A 8 ILE HA . 30382 1 71 . 1 1 8 8 ILE HB H 1 1.556 0.004 . . . . . . A 8 ILE HB . 30382 1 72 . 1 1 8 8 ILE HG12 H 1 1.283 0.008 . . . . . . A 8 ILE HG12 . 30382 1 73 . 1 1 8 8 ILE HG13 H 1 0.895 0.003 . . . . . . A 8 ILE HG13 . 30382 1 74 . 1 1 8 8 ILE HG21 H 1 0.691 0.010 . . . . . . A 8 ILE HG21 . 30382 1 75 . 1 1 8 8 ILE HG22 H 1 0.691 0.010 . . . . . . A 8 ILE HG22 . 30382 1 76 . 1 1 8 8 ILE HG23 H 1 0.691 0.010 . . . . . . A 8 ILE HG23 . 30382 1 77 . 1 1 8 8 ILE HD11 H 1 0.506 0.008 . . . . . . A 8 ILE HD11 . 30382 1 78 . 1 1 8 8 ILE HD12 H 1 0.506 0.008 . . . . . . A 8 ILE HD12 . 30382 1 79 . 1 1 8 8 ILE HD13 H 1 0.506 0.008 . . . . . . A 8 ILE HD13 . 30382 1 80 . 1 1 8 8 ILE CA C 13 59.882 0.000 . . . . . . A 8 ILE CA . 30382 1 81 . 1 1 8 8 ILE CB C 13 41.011 0.000 . . . . . . A 8 ILE CB . 30382 1 82 . 1 1 8 8 ILE CG1 C 13 26.896 0.012 . . . . . . A 8 ILE CG1 . 30382 1 83 . 1 1 8 8 ILE CD1 C 13 17.401 0.000 . . . . . . A 8 ILE CD1 . 30382 1 84 . 1 1 8 8 ILE N N 15 121.470 0.000 . . . . . . A 8 ILE N . 30382 1 85 . 1 1 9 9 CYS H H 1 8.252 0.003 . . . . . . A 9 CYS H . 30382 1 86 . 1 1 9 9 CYS HA H 1 5.231 0.010 . . . . . . A 9 CYS HA . 30382 1 87 . 1 1 9 9 CYS HB2 H 1 2.801 0.005 . . . . . . A 9 CYS HB2 . 30382 1 88 . 1 1 9 9 CYS HB3 H 1 2.731 0.003 . . . . . . A 9 CYS HB3 . 30382 1 89 . 1 1 9 9 CYS CA C 13 55.389 0.000 . . . . . . A 9 CYS CA . 30382 1 90 . 1 1 9 9 CYS CB C 13 46.320 0.012 . . . . . . A 9 CYS CB . 30382 1 91 . 1 1 9 9 CYS N N 15 121.137 0.000 . . . . . . A 9 CYS N . 30382 1 92 . 1 1 10 10 PHE H H 1 8.819 0.013 . . . . . . A 10 PHE H . 30382 1 93 . 1 1 10 10 PHE HA H 1 4.767 0.012 . . . . . . A 10 PHE HA . 30382 1 94 . 1 1 10 10 PHE HB2 H 1 3.297 0.002 . . . . . . A 10 PHE HB2 . 30382 1 95 . 1 1 10 10 PHE HB3 H 1 2.966 0.016 . . . . . . A 10 PHE HB3 . 30382 1 96 . 1 1 10 10 PHE HD1 H 1 7.201 0.005 . . . . . . A 10 PHE HD1 . 30382 1 97 . 1 1 10 10 PHE HD2 H 1 7.201 0.005 . . . . . . A 10 PHE HD2 . 30382 1 98 . 1 1 10 10 PHE CA C 13 56.783 0.000 . . . . . . A 10 PHE CA . 30382 1 99 . 1 1 10 10 PHE CB C 13 38.843 0.000 . . . . . . A 10 PHE CB . 30382 1 100 . 1 1 10 10 PHE N N 15 122.736 0.000 . . . . . . A 10 PHE N . 30382 1 101 . 1 1 11 11 PRO HA H 1 4.321 0.010 . . . . . . A 11 PRO HA . 30382 1 102 . 1 1 11 11 PRO HB2 H 1 2.373 0.005 . . . . . . A 11 PRO HB2 . 30382 1 103 . 1 1 11 11 PRO HB3 H 1 1.916 0.007 . . . . . . A 11 PRO HB3 . 30382 1 104 . 1 1 11 11 PRO HG2 H 1 2.117 0.007 . . . . . . A 11 PRO HG2 . 30382 1 105 . 1 1 11 11 PRO HG3 H 1 2.011 0.006 . . . . . . A 11 PRO HG3 . 30382 1 106 . 1 1 11 11 PRO HD2 H 1 3.966 0.006 . . . . . . A 11 PRO HD2 . 30382 1 107 . 1 1 11 11 PRO HD3 H 1 3.966 0.006 . . . . . . A 11 PRO HD3 . 30382 1 108 . 1 1 11 11 PRO CA C 13 61.372 0.000 . . . . . . A 11 PRO CA . 30382 1 109 . 1 1 11 11 PRO CB C 13 31.701 0.012 . . . . . . A 11 PRO CB . 30382 1 110 . 1 1 11 11 PRO CG C 13 27.689 0.012 . . . . . . A 11 PRO CG . 30382 1 111 . 1 1 11 11 PRO CD C 13 51.089 0.000 . . . . . . A 11 PRO CD . 30382 1 112 . 1 1 12 12 ASP H H 1 7.790 0.004 . . . . . . A 12 ASP H . 30382 1 113 . 1 1 12 12 ASP HA H 1 4.469 0.004 . . . . . . A 12 ASP HA . 30382 1 114 . 1 1 12 12 ASP HB2 H 1 3.087 0.006 . . . . . . A 12 ASP HB2 . 30382 1 115 . 1 1 12 12 ASP HB3 H 1 2.731 0.001 . . . . . . A 12 ASP HB3 . 30382 1 116 . 1 1 12 12 ASP CA C 13 53.035 0.000 . . . . . . A 12 ASP CA . 30382 1 117 . 1 1 13 13 GLY H H 1 8.357 0.010 . . . . . . A 13 GLY H . 30382 1 118 . 1 1 13 13 GLY HA2 H 1 3.678 0.007 . . . . . . A 13 GLY HA2 . 30382 1 119 . 1 1 13 13 GLY HA3 H 1 4.258 0.013 . . . . . . A 13 GLY HA3 . 30382 1 120 . 1 1 13 13 GLY CA C 13 45.203 0.000 . . . . . . A 13 GLY CA . 30382 1 121 . 1 1 13 13 GLY N N 15 108.509 0.000 . . . . . . A 13 GLY N . 30382 1 122 . 1 1 14 14 ARG H H 1 7.675 0.003 . . . . . . A 14 ARG H . 30382 1 123 . 1 1 14 14 ARG HA H 1 4.349 0.007 . . . . . . A 14 ARG HA . 30382 1 124 . 1 1 14 14 ARG HB2 H 1 1.881 0.006 . . . . . . A 14 ARG HB2 . 30382 1 125 . 1 1 14 14 ARG HB3 H 1 1.801 0.006 . . . . . . A 14 ARG HB3 . 30382 1 126 . 1 1 14 14 ARG HG2 H 1 1.503 0.008 . . . . . . A 14 ARG HG2 . 30382 1 127 . 1 1 14 14 ARG HG3 H 1 1.503 0.008 . . . . . . A 14 ARG HG3 . 30382 1 128 . 1 1 14 14 ARG HD2 H 1 3.096 0.003 . . . . . . A 14 ARG HD2 . 30382 1 129 . 1 1 14 14 ARG HD3 H 1 3.096 0.003 . . . . . . A 14 ARG HD3 . 30382 1 130 . 1 1 14 14 ARG HE H 1 7.389 0.002 . . . . . . A 14 ARG HE . 30382 1 131 . 1 1 14 14 ARG CA C 13 56.134 0.000 . . . . . . A 14 ARG CA . 30382 1 132 . 1 1 14 14 ARG CB C 13 30.890 0.010 . . . . . . A 14 ARG CB . 30382 1 133 . 1 1 14 14 ARG CG C 13 27.653 0.000 . . . . . . A 14 ARG CG . 30382 1 134 . 1 1 14 14 ARG CD C 13 43.287 0.000 . . . . . . A 14 ARG CD . 30382 1 stop_ save_