################################### # 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 31256 _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' . . . 31256 1 2 '2D 1H-1H NOESY' . . . 31256 1 3 '2D 1H-13C HSQC' . . . 31256 1 4 '2D 1H-15N HSQC' . . . 31256 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 ARG H H 1 8.466 0.003 . 1 . . . . A 1 ARG H . 31256 1 2 . 1 . 1 1 1 ARG HA H 1 4.077 0.003 . 1 . . . . A 1 ARG HA . 31256 1 3 . 1 . 1 1 1 ARG HB2 H 1 1.986 0.003 . 2 . . . . A 1 ARG HB2 . 31256 1 4 . 1 . 1 1 1 ARG HB3 H 1 1.986 0.003 . 2 . . . . A 1 ARG HB3 . 31256 1 5 . 1 . 1 1 1 ARG HG2 H 1 1.707 0.005 . 2 . . . . A 1 ARG HG2 . 31256 1 6 . 1 . 1 1 1 ARG HG3 H 1 1.707 0.005 . 2 . . . . A 1 ARG HG3 . 31256 1 7 . 1 . 1 1 1 ARG HD2 H 1 3.262 0.003 . 2 . . . . A 1 ARG HD2 . 31256 1 8 . 1 . 1 1 1 ARG HD3 H 1 3.262 0.003 . 2 . . . . A 1 ARG HD3 . 31256 1 9 . 1 . 1 1 1 ARG HE H 1 7.224 0.003 . 1 . . . . A 1 ARG HE . 31256 1 10 . 1 . 1 1 1 ARG CA C 13 53.122 0.000 . 1 . . . . A 1 ARG CA . 31256 1 11 . 1 . 1 1 1 ARG CB C 13 28.634 0.041 . 1 . . . . A 1 ARG CB . 31256 1 12 . 1 . 1 1 1 ARG CG C 13 23.916 0.170 . 1 . . . . A 1 ARG CG . 31256 1 13 . 1 . 1 1 1 ARG CD C 13 40.682 0.000 . 1 . . . . A 1 ARG CD . 31256 1 14 . 1 . 1 1 1 ARG NE N 15 84.220 0.000 . 1 . . . . A 1 ARG NE . 31256 1 15 . 1 . 1 2 2 CYS H H 1 8.995 0.003 . 1 . . . . A 2 CYS H . 31256 1 16 . 1 . 1 2 2 CYS HA H 1 4.975 0.003 . 1 . . . . A 2 CYS HA . 31256 1 17 . 1 . 1 2 2 CYS HB2 H 1 3.021 0.003 . . . . . . A 2 CYS HB2 . 31256 1 18 . 1 . 1 2 2 CYS HB3 H 1 3.266 0.003 . . . . . . A 2 CYS HB3 . 31256 1 19 . 1 . 1 2 2 CYS CB C 13 42.094 0.000 . 1 . . . . A 2 CYS CB . 31256 1 20 . 1 . 1 2 2 CYS N N 15 122.164 0.000 . 1 . . . . A 2 CYS N . 31256 1 21 . 1 . 1 3 3 CYS H H 1 9.171 0.003 . 1 . . . . A 3 CYS H . 31256 1 22 . 1 . 1 3 3 CYS HA H 1 4.975 0.003 . 1 . . . . A 3 CYS HA . 31256 1 23 . 1 . 1 3 3 CYS HB2 H 1 2.966 0.003 . . . . . . A 3 CYS HB2 . 31256 1 24 . 1 . 1 3 3 CYS HB3 H 1 3.081 0.003 . . . . . . A 3 CYS HB3 . 31256 1 25 . 1 . 1 3 3 CYS CB C 13 41.123 2.506 . 1 . . . . A 3 CYS CB . 31256 1 26 . 1 . 1 3 3 CYS N N 15 123.863 0.000 . 1 . . . . A 3 CYS N . 31256 1 27 . 1 . 1 4 4 GLY H H 1 8.444 0.003 . 1 . . . . A 4 GLY H . 31256 1 28 . 1 . 1 4 4 GLY HA2 H 1 4.506 0.003 . . . . . . A 4 GLY HA2 . 31256 1 29 . 1 . 1 4 4 GLY HA3 H 1 3.659 0.003 . . . . . . A 4 GLY HA3 . 31256 1 30 . 1 . 1 4 4 GLY CA C 13 41.947 0.551 . 1 . . . . A 4 GLY CA . 31256 1 31 . 1 . 1 4 4 GLY N N 15 109.919 0.000 . 1 . . . . A 4 GLY N . 31256 1 32 . 1 . 1 5 5 TYR H H 1 8.499 0.003 . 1 . . . . A 5 TYR H . 31256 1 33 . 1 . 1 5 5 TYR HA H 1 4.668 0.003 . 1 . . . . A 5 TYR HA . 31256 1 34 . 1 . 1 5 5 TYR HB2 H 1 3.038 0.003 . 2 . . . . A 5 TYR HB2 . 31256 1 35 . 1 . 1 5 5 TYR HB3 H 1 3.038 0.003 . 2 . . . . A 5 TYR HB3 . 31256 1 36 . 1 . 1 5 5 TYR HD1 H 1 7.208 0.003 . 3 . . . . A 5 TYR HD1 . 31256 1 37 . 1 . 1 5 5 TYR HD2 H 1 7.208 0.003 . 3 . . . . A 5 TYR HD2 . 31256 1 38 . 1 . 1 5 5 TYR HE1 H 1 6.890 0.003 . 3 . . . . A 5 TYR HE1 . 31256 1 39 . 1 . 1 5 5 TYR HE2 H 1 6.890 0.003 . 3 . . . . A 5 TYR HE2 . 31256 1 40 . 1 . 1 5 5 TYR CA C 13 55.736 0.000 . 1 . . . . A 5 TYR CA . 31256 1 41 . 1 . 1 5 5 TYR CB C 13 35.741 0.299 . 1 . . . . A 5 TYR CB . 31256 1 42 . 1 . 1 5 5 TYR N N 15 121.142 0.000 . 1 . . . . A 5 TYR N . 31256 1 43 . 1 . 1 6 6 LYS H H 1 8.624 0.003 . 1 . . . . A 6 LYS H . 31256 1 44 . 1 . 1 6 6 LYS HA H 1 3.869 0.003 . 1 . . . . A 6 LYS HA . 31256 1 45 . 1 . 1 6 6 LYS HB2 H 1 1.749 0.003 . . . . . . A 6 LYS HB2 . 31256 1 46 . 1 . 1 6 6 LYS HB3 H 1 1.844 0.003 . . . . . . A 6 LYS HB3 . 31256 1 47 . 1 . 1 6 6 LYS HG2 H 1 1.067 0.008 . . . . . . A 6 LYS HG2 . 31256 1 48 . 1 . 1 6 6 LYS HG3 H 1 1.008 0.003 . . . . . . A 6 LYS HG3 . 31256 1 49 . 1 . 1 6 6 LYS HD2 H 1 1.589 0.003 . 2 . . . . A 6 LYS HD2 . 31256 1 50 . 1 . 1 6 6 LYS HD3 H 1 1.589 0.003 . 2 . . . . A 6 LYS HD3 . 31256 1 51 . 1 . 1 6 6 LYS HE2 H 1 2.939 0.003 . 2 . . . . A 6 LYS HE2 . 31256 1 52 . 1 . 1 6 6 LYS HE3 H 1 2.939 0.003 . 2 . . . . A 6 LYS HE3 . 31256 1 53 . 1 . 1 6 6 LYS HZ1 H 1 7.589 0.003 . 1 . . . . A 6 LYS HZ1 . 31256 1 54 . 1 . 1 6 6 LYS HZ2 H 1 7.589 0.003 . 1 . . . . A 6 LYS HZ2 . 31256 1 55 . 1 . 1 6 6 LYS HZ3 H 1 7.589 0.003 . 1 . . . . A 6 LYS HZ3 . 31256 1 56 . 1 . 1 6 6 LYS CA C 13 55.536 0.140 . 1 . . . . A 6 LYS CA . 31256 1 57 . 1 . 1 6 6 LYS CB C 13 29.492 0.738 . 1 . . . . A 6 LYS CB . 31256 1 58 . 1 . 1 6 6 LYS CG C 13 22.481 0.109 . 1 . . . . A 6 LYS CG . 31256 1 59 . 1 . 1 6 6 LYS CD C 13 26.515 0.113 . 1 . . . . A 6 LYS CD . 31256 1 60 . 1 . 1 6 6 LYS CE C 13 39.507 0.122 . 1 . . . . A 6 LYS CE . 31256 1 61 . 1 . 1 7 7 MET H H 1 7.901 0.003 . 1 . . . . A 7 MET H . 31256 1 62 . 1 . 1 7 7 MET HA H 1 4.462 0.003 . 1 . . . . A 7 MET HA . 31256 1 63 . 1 . 1 7 7 MET HB2 H 1 2.032 0.000 . . . . . . A 7 MET HB2 . 31256 1 64 . 1 . 1 7 7 MET HB3 H 1 1.902 0.000 . . . . . . A 7 MET HB3 . 31256 1 65 . 1 . 1 7 7 MET HG2 H 1 2.421 0.000 . . . . . . A 7 MET HG2 . 31256 1 66 . 1 . 1 7 7 MET HG3 H 1 2.378 0.000 . . . . . . A 7 MET HG3 . 31256 1 67 . 1 . 1 7 7 MET HE1 H 1 1.943 0.003 . 1 . . . . A 7 MET HE1 . 31256 1 68 . 1 . 1 7 7 MET HE2 H 1 1.943 0.003 . 1 . . . . A 7 MET HE2 . 31256 1 69 . 1 . 1 7 7 MET HE3 H 1 1.943 0.003 . 1 . . . . A 7 MET HE3 . 31256 1 70 . 1 . 1 7 7 MET CA C 13 51.962 0.000 . 1 . . . . A 7 MET CA . 31256 1 71 . 1 . 1 7 7 MET CB C 13 30.978 0.085 . 1 . . . . A 7 MET CB . 31256 1 72 . 1 . 1 7 7 MET CG C 13 29.263 0.000 . 1 . . . . A 7 MET CG . 31256 1 73 . 1 . 1 7 7 MET CE C 13 22.668 . . 1 . . . . A 7 MET CE . 31256 1 74 . 1 . 1 7 7 MET N N 15 117.483 0.000 . 1 . . . . A 7 MET N . 31256 1 75 . 1 . 1 8 8 CYS H H 1 8.654 0.003 . 1 . . . . A 8 CYS H . 31256 1 76 . 1 . 1 8 8 CYS HA H 1 4.608 0.003 . 1 . . . . A 8 CYS HA . 31256 1 77 . 1 . 1 8 8 CYS HB2 H 1 3.384 0.003 . . . . . . A 8 CYS HB2 . 31256 1 78 . 1 . 1 8 8 CYS HB3 H 1 2.891 0.003 . . . . . . A 8 CYS HB3 . 31256 1 79 . 1 . 1 8 8 CYS CA C 13 53.936 0.000 . 1 . . . . A 8 CYS CA . 31256 1 80 . 1 . 1 8 8 CYS CB C 13 42.577 0.000 . 1 . . . . A 8 CYS CB . 31256 1 81 . 1 . 1 8 8 CYS N N 15 121.673 0.000 . 1 . . . . A 8 CYS N . 31256 1 82 . 1 . 1 9 9 HIS H H 1 8.921 0.003 . 1 . . . . A 9 HIS H . 31256 1 83 . 1 . 1 9 9 HIS HA H 1 5.240 0.003 . 1 . . . . A 9 HIS HA . 31256 1 84 . 1 . 1 9 9 HIS HB2 H 1 3.280 0.003 . 2 . . . . A 9 HIS HB2 . 31256 1 85 . 1 . 1 9 9 HIS HB3 H 1 3.280 0.003 . 2 . . . . A 9 HIS HB3 . 31256 1 86 . 1 . 1 9 9 HIS HD2 H 1 7.415 0.003 . 1 . . . . A 9 HIS HD2 . 31256 1 87 . 1 . 1 9 9 HIS HE1 H 1 8.750 0.003 . 1 . . . . A 9 HIS HE1 . 31256 1 88 . 1 . 1 9 9 HIS CA C 13 50.644 0.484 . 1 . . . . A 9 HIS CA . 31256 1 89 . 1 . 1 9 9 HIS CB C 13 26.121 0.000 . 1 . . . . A 9 HIS CB . 31256 1 90 . 1 . 1 9 9 HIS CD2 C 13 118.095 0.000 . 1 . . . . A 9 HIS CD2 . 31256 1 91 . 1 . 1 9 9 HIS CE1 C 13 133.892 0.000 . 1 . . . . A 9 HIS CE1 . 31256 1 92 . 1 . 1 9 9 HIS N N 15 124.428 0.000 . 1 . . . . A 9 HIS N . 31256 1 93 . 1 . 1 10 10 HYP CA C 13 59.795 0.000 . 1 . . . . A 10 HYP CA . 31256 1 94 . 1 . 1 10 10 HYP CB C 13 36.987 0.176 . 1 . . . . A 10 HYP CB . 31256 1 95 . 1 . 1 10 10 HYP CD C 13 55.948 0.055 . 1 . . . . A 10 HYP CD . 31256 1 96 . 1 . 1 10 10 HYP CG C 13 54.595 0.000 . 1 . . . . A 10 HYP CG . 31256 1 97 . 1 . 1 10 10 HYP HA H 1 4.893 0.003 . 1 . . . . A 10 HYP HA . 31256 1 98 . 1 . 1 10 10 HYP HB2 H 1 2.439 0.003 . . . . . . A 10 HYP HB2 . 31256 1 99 . 1 . 1 10 10 HYP HB3 H 1 2.160 0.003 . . . . . . A 10 HYP HB3 . 31256 1 100 . 1 . 1 10 10 HYP HD22 H 1 3.994 0.003 . . . . . . A 10 HYP HD22 . 31256 1 101 . 1 . 1 10 10 HYP HD23 H 1 3.893 0.003 . . . . . . A 10 HYP HD23 . 31256 1 102 . 1 . 1 10 10 HYP HG H 1 4.713 0.003 . 1 . . . . A 10 HYP HG . 31256 1 103 . 1 . 1 11 11 CYS H H 1 8.625 0.003 . 1 . . . . A 11 CYS H . 31256 1 104 . 1 . 1 11 11 CYS HA H 1 4.600 0.003 . 1 . . . . A 11 CYS HA . 31256 1 105 . 1 . 1 11 11 CYS HB2 H 1 3.341 0.003 . . . . . . A 11 CYS HB2 . 31256 1 106 . 1 . 1 11 11 CYS HB3 H 1 3.170 0.003 . . . . . . A 11 CYS HB3 . 31256 1 107 . 1 . 1 11 11 CYS CA C 13 54.582 0.000 . 1 . . . . A 11 CYS CA . 31256 1 108 . 1 . 1 11 11 CYS CB C 13 41.087 0.000 . 1 . . . . A 11 CYS CB . 31256 1 109 . 1 . 1 11 11 CYS N N 15 127.756 0.000 . 1 . . . . A 11 CYS N . 31256 1 stop_ save_