################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5254 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 COSY 1 $Sample_1 . 5254 1 2 NOESY 1 $Sample_1 . 5254 1 3 TOCSY 1 $Sample_1 . 5254 1 4 BASHDTOCSY 1 $Sample_1 . 5254 1 5 C13-HSQC 1 $Sample_1 . 5254 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 8.247 0.005 . 1 . . . . . . . . . 5254 1 2 . 1 1 1 1 CYS CA C 13 50.84 0.02 . 1 . . . . . . . . . 5254 1 3 . 1 1 1 1 CYS HA H 1 4.032 0.005 . 1 . . . . . . . . . 5254 1 4 . 1 1 1 1 CYS CB C 13 38.57 0.02 . 1 . . . . . . . . . 5254 1 5 . 1 1 1 1 CYS HB2 H 1 2.992 0.005 . 2 . . . . . . . . . 5254 1 6 . 1 1 1 1 CYS HB3 H 1 3.203 0.005 . 1 . . . . . . . . . 5254 1 7 . 1 1 2 2 PHE H H 1 8.762 0.005 . 1 . . . . . . . . . 5254 1 8 . 1 1 2 2 PHE CA C 13 53.89 0.02 . 1 . . . . . . . . . 5254 1 9 . 1 1 2 2 PHE HA H 1 4.642 0.005 . 1 . . . . . . . . . 5254 1 10 . 1 1 2 2 PHE CB C 13 37.15 0.02 . 1 . . . . . . . . . 5254 1 11 . 1 1 2 2 PHE HB2 H 1 2.781 0.005 . 2 . . . . . . . . . 5254 1 12 . 1 1 2 2 PHE HB3 H 1 3.015 0.005 . 1 . . . . . . . . . 5254 1 13 . 1 1 2 2 PHE HD1 H 1 7.263 0.005 . 3 . . . . . . . . . 5254 1 14 . 1 1 2 2 PHE CD1 C 13 128.9 0.02 . 2 . . . . . . . . . 5254 1 15 . 1 1 2 2 PHE CE1 C 13 128.05 0.02 . 2 . . . . . . . . . 5254 1 16 . 1 1 3 3 ARG H H 1 8.121 0.005 . 1 . . . . . . . . . 5254 1 17 . 1 1 3 3 ARG CA C 13 51.9 0.02 . 1 . . . . . . . . . 5254 1 18 . 1 1 3 3 ARG HA H 1 4.236 0.005 . 1 . . . . . . . . . 5254 1 19 . 1 1 3 3 ARG CB C 13 28.77 0.02 . 1 . . . . . . . . . 5254 1 20 . 1 1 3 3 ARG HB2 H 1 1.656 0.005 . 2 . . . . . . . . . 5254 1 21 . 1 1 3 3 ARG HB3 H 1 1.469 0.005 . 1 . . . . . . . . . 5254 1 22 . 1 1 3 3 ARG HG2 H 1 1.492 0.005 . 2 . . . . . . . . . 5254 1 23 . 1 1 3 3 ARG HD2 H 1 3.069 0.005 . 2 . . . . . . . . . 5254 1 24 . 1 1 3 3 ARG HH11 H 1 7.575 0.005 . 2 . . . . . . . . . 5254 1 25 . 1 1 3 3 ARG CG C 13 24.68 0.02 . 1 . . . . . . . . . 5254 1 26 . 1 1 3 3 ARG CD C 13 40.12 0.02 . 1 . . . . . . . . . 5254 1 27 . 1 1 4 4 ALA H H 1 7.984 0.005 . 1 . . . . . . . . . 5254 1 28 . 1 1 4 4 ALA CA C 13 47.7 0.02 . 1 . . . . . . . . . 5254 1 29 . 1 1 4 4 ALA HA H 1 4.304 0.005 . 1 . . . . . . . . . 5254 1 30 . 1 1 4 4 ALA CB C 13 18.24 0.02 . 1 . . . . . . . . . 5254 1 31 . 1 1 4 4 ALA HB1 H 1 1.2 0.005 . 1 . . . . . . . . . 5254 1 32 . 1 1 4 4 ALA HB2 H 1 1.2 0.005 . 1 . . . . . . . . . 5254 1 33 . 1 1 4 4 ALA HB3 H 1 1.2 0.005 . 1 . . . . . . . . . 5254 1 34 . 1 1 5 5 ARG H H 1 8.434 0.005 . 1 . . . . . . . . . 5254 1 35 . 1 1 5 5 ARG CA C 13 51.9 0.02 . 1 . . . . . . . . . 5254 1 36 . 1 1 5 5 ARG HA H 1 4.258 0.005 . 1 . . . . . . . . . 5254 1 37 . 1 1 5 5 ARG CB C 13 28.79 0.02 . 1 . . . . . . . . . 5254 1 38 . 1 1 5 5 ARG HB2 H 1 1.497 0.005 . 2 . . . . . . . . . 5254 1 39 . 1 1 5 5 ARG HB3 H 1 1.679 0.005 . 1 . . . . . . . . . 5254 1 40 . 1 1 5 5 ARG HG2 H 1 1.492 0.005 . 2 . . . . . . . . . 5254 1 41 . 1 1 5 5 ARG HD2 H 1 3.086 0.005 . 2 . . . . . . . . . 5254 1 42 . 1 1 5 5 ARG HH11 H 1 7.59 0.005 . 2 . . . . . . . . . 5254 1 43 . 1 1 5 5 ARG CG C 13 24.68 0.02 . 1 . . . . . . . . . 5254 1 44 . 1 1 5 5 ARG CD C 13 40.12 0.02 . 1 . . . . . . . . . 5254 1 45 . 1 1 6 6 GLY H H 1 7.934 0.005 . 1 . . . . . . . . . 5254 1 46 . 1 1 6 6 GLY CA C 13 41.2 0.02 . 1 . . . . . . . . . 5254 1 47 . 1 1 6 6 GLY HA2 H 1 3.929 0.005 . 2 . . . . . . . . . 5254 1 48 . 1 1 6 6 GLY HA3 H 1 3.578 0.005 . 1 . . . . . . . . . 5254 1 49 . 1 1 7 7 TYR H H 1 8.168 0.005 . 1 . . . . . . . . . 5254 1 50 . 1 1 7 7 TYR CA C 13 54.1 0.02 . 1 . . . . . . . . . 5254 1 51 . 1 1 7 7 TYR HA H 1 4.427 0.005 . 1 . . . . . . . . . 5254 1 52 . 1 1 7 7 TYR CB C 13 36.69 0.02 . 1 . . . . . . . . . 5254 1 53 . 1 1 7 7 TYR HB2 H 1 2.617 0.005 . 2 . . . . . . . . . 5254 1 54 . 1 1 7 7 TYR HB3 H 1 2.851 0.005 . 1 . . . . . . . . . 5254 1 55 . 1 1 7 7 TYR HD1 H 1 7.001 0.005 . 3 . . . . . . . . . 5254 1 56 . 1 1 7 7 TYR HE1 H 1 6.626 0.005 . 3 . . . . . . . . . 5254 1 57 . 1 1 7 7 TYR CD1 C 13 129.98 0.02 . 2 . . . . . . . . . 5254 1 58 . 1 1 7 7 TYR CE1 C 13 114.72 0.02 . 2 . . . . . . . . . 5254 1 59 . 1 1 8 8 GLY H H 1 8.329 0.005 . 1 . . . . . . . . . 5254 1 60 . 1 1 8 8 GLY CA C 13 41.67 0.02 . 1 . . . . . . . . . 5254 1 61 . 1 1 8 8 GLY HA2 H 1 3.475 0.005 . 2 . . . . . . . . . 5254 1 62 . 1 1 8 8 GLY HA3 H 1 3.815 0.005 . 1 . . . . . . . . . 5254 1 63 . 1 1 9 9 PHE H H 1 8.075 0.005 . 1 . . . . . . . . . 5254 1 64 . 1 1 9 9 PHE CA C 13 53.8 0.02 . 1 . . . . . . . . . 5254 1 65 . 1 1 9 9 PHE HA H 1 4.521 0.005 . 1 . . . . . . . . . 5254 1 66 . 1 1 9 9 PHE CB C 13 37.05 0.02 . 1 . . . . . . . . . 5254 1 67 . 1 1 9 9 PHE HB2 H 1 2.782 0.005 . 2 . . . . . . . . . 5254 1 68 . 1 1 9 9 PHE HB3 H 1 3.064 0.005 . 1 . . . . . . . . . 5254 1 69 . 1 1 9 9 PHE HD1 H 1 7.216 0.005 . 3 . . . . . . . . . 5254 1 70 . 1 1 9 9 PHE HE1 H 1 7.116 0.005 . 3 . . . . . . . . . 5254 1 71 . 1 1 9 9 PHE HZ H 1 7.005 0.005 . 1 . . . . . . . . . 5254 1 72 . 1 1 9 9 PHE CD1 C 13 128.95 0.02 . 2 . . . . . . . . . 5254 1 73 . 1 1 9 9 PHE CE1 C 13 127.96 0.02 . 2 . . . . . . . . . 5254 1 74 . 1 1 10 10 ARG H H 1 8.184 0.005 . 1 . . . . . . . . . 5254 1 75 . 1 1 10 10 ARG CA C 13 51.69 0.02 . 1 . . . . . . . . . 5254 1 76 . 1 1 10 10 ARG HA H 1 4.375 0.005 . 1 . . . . . . . . . 5254 1 77 . 1 1 10 10 ARG CB C 13 28.89 0.02 . 1 . . . . . . . . . 5254 1 78 . 1 1 10 10 ARG HB2 H 1 1.586 0.005 . 2 . . . . . . . . . 5254 1 79 . 1 1 10 10 ARG HB3 H 1 1.727 0.005 . 1 . . . . . . . . . 5254 1 80 . 1 1 10 10 ARG HG2 H 1 1.492 0.005 . 2 . . . . . . . . . 5254 1 81 . 1 1 10 10 ARG HD2 H 1 3.109 0.005 . 2 . . . . . . . . . 5254 1 82 . 1 1 10 10 ARG HH11 H 1 7.575 0.005 . 2 . . . . . . . . . 5254 1 83 . 1 1 10 10 ARG CG C 13 24.68 0.02 . 1 . . . . . . . . . 5254 1 84 . 1 1 10 10 ARG CD C 13 40.12 0.02 . 1 . . . . . . . . . 5254 1 85 . 1 1 11 11 GLY H H 1 8.075 0.005 . 1 . . . . . . . . . 5254 1 86 . 1 1 11 11 GLY CA C 13 41.39 0.02 . 1 . . . . . . . . . 5254 1 87 . 1 1 11 11 GLY HA2 H 1 3.859 0.005 . 2 . . . . . . . . . 5254 1 88 . 1 1 11 11 GLY HA3 H 1 3.484 0.005 . 1 . . . . . . . . . 5254 1 89 . 1 1 12 12 PRO CA C 13 58.57 0.02 . 1 . . . . . . . . . 5254 1 90 . 1 1 12 12 PRO HA H 1 4.497 0.005 . 1 . . . . . . . . . 5254 1 91 . 1 1 12 12 PRO CB C 13 29.01 0.02 . 1 . . . . . . . . . 5254 1 92 . 1 1 12 12 PRO HB2 H 1 2.001 0.005 . 2 . . . . . . . . . 5254 1 93 . 1 1 12 12 PRO HB3 H 1 2.189 0.005 . 1 . . . . . . . . . 5254 1 94 . 1 1 12 12 PRO HG2 H 1 1.767 0.005 . 2 . . . . . . . . . 5254 1 95 . 1 1 12 12 PRO HD2 H 1 3.457 0.005 . 2 . . . . . . . . . 5254 1 96 . 1 1 12 12 PRO HD3 H 1 3.554 0.005 . 2 . . . . . . . . . 5254 1 97 . 1 1 12 12 PRO CG C 13 21.68 0.02 . 1 . . . . . . . . . 5254 1 98 . 1 1 12 12 PRO CD C 13 45.67 0.02 . 1 . . . . . . . . . 5254 1 99 . 1 1 13 13 GLY H H 1 8.231 0.005 . 1 . . . . . . . . . 5254 1 100 . 1 1 13 13 GLY CA C 13 41.68 0.02 . 1 . . . . . . . . . 5254 1 101 . 1 1 13 13 GLY HA2 H 1 3.789 0.005 . 2 . . . . . . . . . 5254 1 102 . 1 1 13 13 GLY HA3 H 1 3.648 0.005 . 1 . . . . . . . . . 5254 1 103 . 1 1 14 14 LEU H H 1 7.903 0.005 . 1 . . . . . . . . . 5254 1 104 . 1 1 14 14 LEU CA C 13 50.53 0.02 . 1 . . . . . . . . . 5254 1 105 . 1 1 14 14 LEU HA H 1 4.422 0.005 . 1 . . . . . . . . . 5254 1 106 . 1 1 14 14 LEU CB C 13 40.79 0.02 . 1 . . . . . . . . . 5254 1 107 . 1 1 14 14 LEU HB2 H 1 1.481 0.005 . 2 . . . . . . . . . 5254 1 108 . 1 1 14 14 LEU HB3 H 1 1.582 0.005 . 1 . . . . . . . . . 5254 1 109 . 1 1 14 14 LEU HG H 1 1.611 0.005 . 1 . . . . . . . . . 5254 1 110 . 1 1 14 14 LEU HD11 H 1 0.871 0.005 . 2 . . . . . . . . . 5254 1 111 . 1 1 14 14 LEU HD12 H 1 0.871 0.005 . 2 . . . . . . . . . 5254 1 112 . 1 1 14 14 LEU HD13 H 1 0.871 0.005 . 2 . . . . . . . . . 5254 1 113 . 1 1 14 14 LEU HD21 H 1 0.825 0.005 . 2 . . . . . . . . . 5254 1 114 . 1 1 14 14 LEU HD22 H 1 0.825 0.005 . 2 . . . . . . . . . 5254 1 115 . 1 1 14 14 LEU HD23 H 1 0.825 0.005 . 2 . . . . . . . . . 5254 1 116 . 1 1 14 14 LEU CG C 13 23.76 0.02 . 1 . . . . . . . . . 5254 1 117 . 1 1 14 14 LEU CD1 C 13 21.3 0.02 . 2 . . . . . . . . . 5254 1 118 . 1 1 14 14 LEU CD2 C 13 22.8 0.02 . 2 . . . . . . . . . 5254 1 119 . 1 1 15 15 CYS H H 1 8.512 0.005 . 1 . . . . . . . . . 5254 1 120 . 1 1 15 15 CYS CA C 13 51.04 0.02 . 1 . . . . . . . . . 5254 1 121 . 1 1 15 15 CYS HA H 1 4.492 0.005 . 1 . . . . . . . . . 5254 1 122 . 1 1 15 15 CYS CB C 13 38.75 0.02 . 1 . . . . . . . . . 5254 1 123 . 1 1 15 15 CYS HB2 H 1 2.969 0.005 . 2 . . . . . . . . . 5254 1 124 . 1 1 15 15 CYS HB3 H 1 3.179 0.005 . 1 . . . . . . . . . 5254 1 stop_ save_