################################### # 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 81 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 81 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 PHE HA H 1 4.28 . . 1 . . . . . . . . 81 1 2 . 1 1 1 1 PHE HB2 H 1 3.158 . . 2 . . . . . . . . 81 1 3 . 1 1 1 1 PHE HB3 H 1 3.281 . . 2 . . . . . . . . 81 1 4 . 1 1 1 1 PHE HD1 H 1 7.294 . . 1 . . . . . . . . 81 1 5 . 1 1 1 1 PHE HD2 H 1 7.294 . . 1 . . . . . . . . 81 1 6 . 1 1 1 1 PHE HE1 H 1 7.413 . . 1 . . . . . . . . 81 1 7 . 1 1 1 1 PHE HE2 H 1 7.413 . . 1 . . . . . . . . 81 1 8 . 1 1 1 1 PHE HZ H 1 7.413 . . 1 . . . . . . . . 81 1 9 . 1 1 2 2 LYS HA H 1 4.35 . . 1 . . . . . . . . 81 1 10 . 1 1 2 2 LYS HB2 H 1 1.779 . . 2 . . . . . . . . 81 1 11 . 1 1 2 2 LYS HB3 H 1 1.73 . . 2 . . . . . . . . 81 1 12 . 1 1 2 2 LYS HG2 H 1 1.398 . . 2 . . . . . . . . 81 1 13 . 1 1 2 2 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 81 1 14 . 1 1 2 2 LYS HD2 H 1 1.712 . . 1 . . . . . . . . 81 1 15 . 1 1 2 2 LYS HD3 H 1 1.712 . . 1 . . . . . . . . 81 1 16 . 1 1 2 2 LYS HE2 H 1 3.016 . . 1 . . . . . . . . 81 1 17 . 1 1 2 2 LYS HE3 H 1 3.016 . . 1 . . . . . . . . 81 1 18 . 1 1 3 3 ASN HA H 1 4.693 . . 1 . . . . . . . . 81 1 19 . 1 1 3 3 ASN HB2 H 1 2.745 . . 2 . . . . . . . . 81 1 20 . 1 1 3 3 ASN HB3 H 1 2.842 . . 2 . . . . . . . . 81 1 21 . 1 1 4 4 ILE HA H 1 4.211 . . 1 . . . . . . . . 81 1 22 . 1 1 4 4 ILE HB H 1 1.864 . . 1 . . . . . . . . 81 1 23 . 1 1 4 4 ILE HG12 H 1 1.171 . . 2 . . . . . . . . 81 1 24 . 1 1 4 4 ILE HG13 H 1 1.464 . . 2 . . . . . . . . 81 1 25 . 1 1 4 4 ILE HG21 H 1 .888 . . 1 . . . . . . . . 81 1 26 . 1 1 4 4 ILE HG22 H 1 .888 . . 1 . . . . . . . . 81 1 27 . 1 1 4 4 ILE HG23 H 1 .888 . . 1 . . . . . . . . 81 1 28 . 1 1 4 4 ILE HD11 H 1 .855 . . 1 . . . . . . . . 81 1 29 . 1 1 4 4 ILE HD12 H 1 .855 . . 1 . . . . . . . . 81 1 30 . 1 1 4 4 ILE HD13 H 1 .855 . . 1 . . . . . . . . 81 1 31 . 1 1 5 5 VAL HA H 1 4.139 . . 1 . . . . . . . . 81 1 32 . 1 1 5 5 VAL HB H 1 2.121 . . 1 . . . . . . . . 81 1 33 . 1 1 5 5 VAL HG11 H 1 .848 . . 2 . . . . . . . . 81 1 34 . 1 1 5 5 VAL HG12 H 1 .848 . . 2 . . . . . . . . 81 1 35 . 1 1 5 5 VAL HG13 H 1 .848 . . 2 . . . . . . . . 81 1 36 . 1 1 5 5 VAL HG21 H 1 .906 . . 2 . . . . . . . . 81 1 37 . 1 1 5 5 VAL HG22 H 1 .906 . . 2 . . . . . . . . 81 1 38 . 1 1 5 5 VAL HG23 H 1 .906 . . 2 . . . . . . . . 81 1 39 . 1 1 6 6 THR HA H 1 4.581 . . 1 . . . . . . . . 81 1 40 . 1 1 6 6 THR HB H 1 4.111 . . 1 . . . . . . . . 81 1 41 . 1 1 6 6 THR HG21 H 1 1.253 . . 1 . . . . . . . . 81 1 42 . 1 1 6 6 THR HG22 H 1 1.253 . . 1 . . . . . . . . 81 1 43 . 1 1 6 6 THR HG23 H 1 1.253 . . 1 . . . . . . . . 81 1 44 . 1 1 7 7 PRO HA H 1 4.707 . . 1 . . . . . . . . 81 1 45 . 1 1 7 7 PRO HB2 H 1 1.926 . . 2 . . . . . . . . 81 1 46 . 1 1 7 7 PRO HB3 H 1 2.387 . . 2 . . . . . . . . 81 1 47 . 1 1 7 7 PRO HG2 H 1 2.06 . . 1 . . . . . . . . 81 1 48 . 1 1 7 7 PRO HG3 H 1 2.06 . . 1 . . . . . . . . 81 1 49 . 1 1 7 7 PRO HD2 H 1 3.649 . . 2 . . . . . . . . 81 1 50 . 1 1 7 7 PRO HD3 H 1 3.839 . . 2 . . . . . . . . 81 1 51 . 1 1 8 8 ARG HA H 1 4.35 . . 1 . . . . . . . . 81 1 52 . 1 1 8 8 ARG HB2 H 1 1.769 . . 2 . . . . . . . . 81 1 53 . 1 1 8 8 ARG HB3 H 1 1.91 . . 2 . . . . . . . . 81 1 54 . 1 1 8 8 ARG HG2 H 1 1.681 . . 1 . . . . . . . . 81 1 55 . 1 1 8 8 ARG HG3 H 1 1.681 . . 1 . . . . . . . . 81 1 56 . 1 1 8 8 ARG HD2 H 1 3.208 . . 1 . . . . . . . . 81 1 57 . 1 1 8 8 ARG HD3 H 1 3.208 . . 1 . . . . . . . . 81 1 58 . 1 1 10 10 PRO HA H 1 4.455 . . 1 . . . . . . . . 81 1 59 . 1 1 10 10 PRO HB2 H 1 1.978 . . 2 . . . . . . . . 81 1 60 . 1 1 10 10 PRO HB3 H 1 2.339 . . 2 . . . . . . . . 81 1 61 . 1 1 10 10 PRO HG2 H 1 2.06 . . 1 . . . . . . . . 81 1 62 . 1 1 10 10 PRO HG3 H 1 2.06 . . 1 . . . . . . . . 81 1 63 . 1 1 10 10 PRO HD2 H 1 3.912 . . 2 . . . . . . . . 81 1 64 . 1 1 10 10 PRO HD3 H 1 3.737 . . 2 . . . . . . . . 81 1 65 . 1 1 11 11 PRO HA H 1 4.386 . . 1 . . . . . . . . 81 1 66 . 1 1 11 11 PRO HB2 H 1 2.003 . . 2 . . . . . . . . 81 1 67 . 1 1 11 11 PRO HB3 H 1 2.158 . . 2 . . . . . . . . 81 1 68 . 1 1 11 11 PRO HG2 H 1 2.06 . . 1 . . . . . . . . 81 1 69 . 1 1 11 11 PRO HG3 H 1 2.06 . . 1 . . . . . . . . 81 1 70 . 1 1 11 11 PRO HD2 H 1 3.649 . . 2 . . . . . . . . 81 1 71 . 1 1 11 11 PRO HD3 H 1 3.737 . . 2 . . . . . . . . 81 1 72 . 1 1 12 12 PRO HA H 1 4.404 . . 1 . . . . . . . . 81 1 73 . 1 1 12 12 PRO HB2 H 1 1.978 . . 2 . . . . . . . . 81 1 74 . 1 1 12 12 PRO HB3 H 1 2.312 . . 2 . . . . . . . . 81 1 75 . 1 1 12 12 PRO HG2 H 1 2.06 . . 1 . . . . . . . . 81 1 76 . 1 1 12 12 PRO HG3 H 1 2.06 . . 1 . . . . . . . . 81 1 77 . 1 1 12 12 PRO HD2 H 1 3.839 . . 2 . . . . . . . . 81 1 78 . 1 1 12 12 PRO HD3 H 1 3.912 . . 2 . . . . . . . . 81 1 79 . 1 1 13 13 SER HA H 1 4.43 . . 1 . . . . . . . . 81 1 80 . 1 1 13 13 SER HB2 H 1 3.896 . . 2 . . . . . . . . 81 1 81 . 1 1 13 13 SER HB3 H 1 3.891 . . 2 . . . . . . . . 81 1 82 . 1 1 14 14 GLN HA H 1 4.412 . . 1 . . . . . . . . 81 1 83 . 1 1 14 14 GLN HB2 H 1 2.092 . . 1 . . . . . . . . 81 1 84 . 1 1 14 14 GLN HB3 H 1 2.092 . . 1 . . . . . . . . 81 1 85 . 1 1 14 14 GLN HG2 H 1 2.395 . . 1 . . . . . . . . 81 1 86 . 1 1 14 14 GLN HG3 H 1 2.395 . . 1 . . . . . . . . 81 1 87 . 1 1 15 15 GLY HA2 H 1 3.987 . . 1 . . . . . . . . 81 1 88 . 1 1 15 15 GLY HA3 H 1 3.987 . . 1 . . . . . . . . 81 1 89 . 1 1 16 16 LYS HA H 1 4.35 . . 1 . . . . . . . . 81 1 90 . 1 1 16 16 LYS HB2 H 1 1.73 . . 2 . . . . . . . . 81 1 91 . 1 1 16 16 LYS HB3 H 1 1.779 . . 2 . . . . . . . . 81 1 92 . 1 1 16 16 LYS HG2 H 1 1.398 . . 2 . . . . . . . . 81 1 93 . 1 1 16 16 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 81 1 94 . 1 1 16 16 LYS HD2 H 1 1.712 . . 1 . . . . . . . . 81 1 95 . 1 1 16 16 LYS HD3 H 1 1.712 . . 1 . . . . . . . . 81 1 96 . 1 1 16 16 LYS HE2 H 1 2.995 . . 1 . . . . . . . . 81 1 97 . 1 1 17 17 GLY HA2 H 1 3.987 . . 1 . . . . . . . . 81 1 98 . 1 1 17 17 GLY HA3 H 1 3.987 . . 1 . . . . . . . . 81 1 99 . 1 1 19 19 GLY HA2 H 1 4.019 . . 1 . . . . . . . . 81 1 100 . 1 1 19 19 GLY HA3 H 1 4.019 . . 1 . . . . . . . . 81 1 101 . 1 1 20 20 THR HA H 1 4.342 . . 1 . . . . . . . . 81 1 102 . 1 1 20 20 THR HB H 1 4.166 . . 1 . . . . . . . . 81 1 103 . 1 1 20 20 THR HG21 H 1 1.184 . . 1 . . . . . . . . 81 1 104 . 1 1 20 20 THR HG22 H 1 1.184 . . 1 . . . . . . . . 81 1 105 . 1 1 20 20 THR HG23 H 1 1.184 . . 1 . . . . . . . . 81 1 106 . 1 1 21 21 VAL HA H 1 4.166 . . 1 . . . . . . . . 81 1 107 . 1 1 21 21 VAL HB H 1 2.052 . . 1 . . . . . . . . 81 1 108 . 1 1 21 21 VAL HG11 H 1 .948 . . 2 . . . . . . . . 81 1 109 . 1 1 21 21 VAL HG12 H 1 .948 . . 2 . . . . . . . . 81 1 110 . 1 1 21 21 VAL HG13 H 1 .948 . . 2 . . . . . . . . 81 1 111 . 1 1 21 21 VAL HG21 H 1 .954 . . 2 . . . . . . . . 81 1 112 . 1 1 21 21 VAL HG22 H 1 .954 . . 2 . . . . . . . . 81 1 113 . 1 1 21 21 VAL HG23 H 1 .954 . . 2 . . . . . . . . 81 1 114 . 1 1 22 22 LEU HA H 1 4.33 . . 1 . . . . . . . . 81 1 115 . 1 1 22 22 LEU HB2 H 1 1.684 . . 1 . . . . . . . . 81 1 116 . 1 1 22 22 LEU HB3 H 1 1.684 . . 1 . . . . . . . . 81 1 117 . 1 1 22 22 LEU HG H 1 1.638 . . 1 . . . . . . . . 81 1 118 . 1 1 22 22 LEU HD11 H 1 .878 . . 2 . . . . . . . . 81 1 119 . 1 1 22 22 LEU HD12 H 1 .878 . . 2 . . . . . . . . 81 1 120 . 1 1 22 22 LEU HD13 H 1 .878 . . 2 . . . . . . . . 81 1 121 . 1 1 22 22 LEU HD21 H 1 .934 . . 2 . . . . . . . . 81 1 122 . 1 1 22 22 LEU HD22 H 1 .934 . . 2 . . . . . . . . 81 1 123 . 1 1 22 22 LEU HD23 H 1 .934 . . 2 . . . . . . . . 81 1 stop_ save_