################################### # 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 171 _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 . 171 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 5 5 VAL HB H 1 1.44 . . 1 . . . . . . . . 171 1 2 . 1 1 5 5 VAL HG11 H 1 .759 . . 1 . . . . . . . . 171 1 3 . 1 1 5 5 VAL HG12 H 1 .759 . . 1 . . . . . . . . 171 1 4 . 1 1 5 5 VAL HG13 H 1 .759 . . 1 . . . . . . . . 171 1 5 . 1 1 5 5 VAL HG21 H 1 .759 . . 1 . . . . . . . . 171 1 6 . 1 1 5 5 VAL HG22 H 1 .759 . . 1 . . . . . . . . 171 1 7 . 1 1 5 5 VAL HG23 H 1 .759 . . 1 . . . . . . . . 171 1 8 . 1 1 7 7 ILE HG12 H 1 1.45 . . 2 . . . . . . . . 171 1 9 . 1 1 7 7 ILE HG13 H 1 1.11 . . 2 . . . . . . . . 171 1 10 . 1 1 7 7 ILE HG21 H 1 .5 . . 1 . . . . . . . . 171 1 11 . 1 1 7 7 ILE HG22 H 1 .5 . . 1 . . . . . . . . 171 1 12 . 1 1 7 7 ILE HG23 H 1 .5 . . 1 . . . . . . . . 171 1 13 . 1 1 7 7 ILE HD11 H 1 .11 . . 1 . . . . . . . . 171 1 14 . 1 1 7 7 ILE HD12 H 1 .11 . . 1 . . . . . . . . 171 1 15 . 1 1 7 7 ILE HD13 H 1 .11 . . 1 . . . . . . . . 171 1 16 . 1 1 15 15 PHE HD1 H 1 7.27 . . 1 . . . . . . . . 171 1 17 . 1 1 15 15 PHE HD2 H 1 7.27 . . 1 . . . . . . . . 171 1 18 . 1 1 15 15 PHE HE1 H 1 7.14 . . 1 . . . . . . . . 171 1 19 . 1 1 15 15 PHE HE2 H 1 7.14 . . 1 . . . . . . . . 171 1 20 . 1 1 15 15 PHE HZ H 1 8.09 . . 1 . . . . . . . . 171 1 21 . 1 1 22 22 VAL HA H 1 3.62 . . 1 . . . . . . . . 171 1 22 . 1 1 22 22 VAL HB H 1 1.57 . . 1 . . . . . . . . 171 1 23 . 1 1 22 22 VAL HG11 H 1 .38 . . 2 . . . . . . . . 171 1 24 . 1 1 22 22 VAL HG12 H 1 .38 . . 2 . . . . . . . . 171 1 25 . 1 1 22 22 VAL HG13 H 1 .38 . . 2 . . . . . . . . 171 1 26 . 1 1 22 22 VAL HG21 H 1 .32 . . 2 . . . . . . . . 171 1 27 . 1 1 22 22 VAL HG22 H 1 .32 . . 2 . . . . . . . . 171 1 28 . 1 1 22 22 VAL HG23 H 1 .32 . . 2 . . . . . . . . 171 1 29 . 1 1 29 29 PHE HD1 H 1 6.76 . . 1 . . . . . . . . 171 1 30 . 1 1 29 29 PHE HD2 H 1 6.76 . . 1 . . . . . . . . 171 1 31 . 1 1 29 29 PHE HE1 H 1 7.09 . . 1 . . . . . . . . 171 1 32 . 1 1 29 29 PHE HE2 H 1 7.09 . . 1 . . . . . . . . 171 1 33 . 1 1 29 29 PHE HZ H 1 6.88 . . 1 . . . . . . . . 171 1 34 . 1 1 31 31 VAL HA H 1 3.86 . . 1 . . . . . . . . 171 1 35 . 1 1 31 31 VAL HB H 1 .94 . . 1 . . . . . . . . 171 1 36 . 1 1 31 31 VAL HG11 H 1 .69 . . 2 . . . . . . . . 171 1 37 . 1 1 31 31 VAL HG12 H 1 .69 . . 2 . . . . . . . . 171 1 38 . 1 1 31 31 VAL HG13 H 1 .69 . . 2 . . . . . . . . 171 1 39 . 1 1 31 31 VAL HG21 H 1 .19 . . 2 . . . . . . . . 171 1 40 . 1 1 31 31 VAL HG22 H 1 .19 . . 2 . . . . . . . . 171 1 41 . 1 1 31 31 VAL HG23 H 1 .19 . . 2 . . . . . . . . 171 1 42 . 1 1 35 35 HIS HD2 H 1 7.32 . . 1 . . . . . . . . 171 1 43 . 1 1 46 46 HIS HE1 H 1 6.8 . . 1 . . . . . . . . 171 1 44 . 1 1 48 48 TRP HD1 H 1 6.05 . . 1 . . . . . . . . 171 1 45 . 1 1 48 48 TRP HE3 H 1 7.4 . . 1 . . . . . . . . 171 1 46 . 1 1 48 48 TRP HZ2 H 1 6.51 . . 1 . . . . . . . . 171 1 47 . 1 1 48 48 TRP HZ3 H 1 6.4 . . 1 . . . . . . . . 171 1 48 . 1 1 48 48 TRP HH2 H 1 6.7 . . 1 . . . . . . . . 171 1 49 . 1 1 56 56 MET HE1 H 1 1.67 . . 1 . . . . . . . . 171 1 50 . 1 1 56 56 MET HE2 H 1 1.67 . . 1 . . . . . . . . 171 1 51 . 1 1 56 56 MET HE3 H 1 1.67 . . 1 . . . . . . . . 171 1 52 . 1 1 64 64 MET HE1 H 1 2.09 . . 1 . . . . . . . . 171 1 53 . 1 1 64 64 MET HE2 H 1 2.09 . . 1 . . . . . . . . 171 1 54 . 1 1 64 64 MET HE3 H 1 2.09 . . 1 . . . . . . . . 171 1 55 . 1 1 72 72 TYR HD1 H 1 6.53 . . 1 . . . . . . . . 171 1 56 . 1 1 72 72 TYR HD2 H 1 6.53 . . 1 . . . . . . . . 171 1 57 . 1 1 72 72 TYR HE1 H 1 6.97 . . 1 . . . . . . . . 171 1 58 . 1 1 72 72 TYR HE2 H 1 6.97 . . 1 . . . . . . . . 171 1 59 . 1 1 83 83 HIS HD2 H 1 7.19 . . 1 . . . . . . . . 171 1 60 . 1 1 83 83 HIS HE1 H 1 8.62 . . 1 . . . . . . . . 171 1 61 . 1 1 97 97 PHE HD1 H 1 6.75 . . 1 . . . . . . . . 171 1 62 . 1 1 97 97 PHE HD2 H 1 6.75 . . 1 . . . . . . . . 171 1 63 . 1 1 97 97 PHE HE1 H 1 7.33 . . 1 . . . . . . . . 171 1 64 . 1 1 97 97 PHE HE2 H 1 7.33 . . 1 . . . . . . . . 171 1 65 . 1 1 97 97 PHE HZ H 1 6.99 . . 1 . . . . . . . . 171 1 66 . 1 1 102 102 LEU HG H 1 1.45 . . 1 . . . . . . . . 171 1 67 . 1 1 102 102 LEU HD11 H 1 -.05 . . 1 . . . . . . . . 171 1 68 . 1 1 102 102 LEU HD12 H 1 -.05 . . 1 . . . . . . . . 171 1 69 . 1 1 102 102 LEU HD13 H 1 -.05 . . 1 . . . . . . . . 171 1 70 . 1 1 102 102 LEU HD21 H 1 -.05 . . 1 . . . . . . . . 171 1 71 . 1 1 102 102 LEU HD22 H 1 -.05 . . 1 . . . . . . . . 171 1 72 . 1 1 102 102 LEU HD23 H 1 -.05 . . 1 . . . . . . . . 171 1 73 . 1 1 108 108 TYR HD1 H 1 6.89 . . 1 . . . . . . . . 171 1 74 . 1 1 108 108 TYR HD2 H 1 6.89 . . 1 . . . . . . . . 171 1 75 . 1 1 108 108 TYR HE1 H 1 6.92 . . 1 . . . . . . . . 171 1 76 . 1 1 108 108 TYR HE2 H 1 6.92 . . 1 . . . . . . . . 171 1 77 . 1 1 109 109 MET HE1 H 1 1.96 . . 1 . . . . . . . . 171 1 78 . 1 1 109 109 MET HE2 H 1 1.96 . . 1 . . . . . . . . 171 1 79 . 1 1 109 109 MET HE3 H 1 1.96 . . 1 . . . . . . . . 171 1 80 . 1 1 110 110 PHE HD1 H 1 6.56 . . 1 . . . . . . . . 171 1 81 . 1 1 110 110 PHE HD2 H 1 6.56 . . 1 . . . . . . . . 171 1 82 . 1 1 110 110 PHE HE1 H 1 7 . . 3 . . . . . . . . 171 1 83 . 1 1 110 110 PHE HE2 H 1 7.04 . . 3 . . . . . . . . 171 1 84 . 1 1 111 111 PHE HD1 H 1 6.56 . . 1 . . . . . . . . 171 1 85 . 1 1 111 111 PHE HD2 H 1 6.56 . . 1 . . . . . . . . 171 1 86 . 1 1 111 111 PHE HE1 H 1 7 . . 3 . . . . . . . . 171 1 87 . 1 1 111 111 PHE HE2 H 1 7.04 . . 3 . . . . . . . . 171 1 88 . 1 1 112 112 CYS HB2 H 1 3.4 . . 1 . . . . . . . . 171 1 89 . 1 1 112 112 CYS HB3 H 1 3.4 . . 1 . . . . . . . . 171 1 90 . 1 1 114 114 PHE HD1 H 1 6.55 . . 1 . . . . . . . . 171 1 91 . 1 1 114 114 PHE HD2 H 1 6.55 . . 1 . . . . . . . . 171 1 92 . 1 1 114 114 PHE HE1 H 1 7.37 . . 1 . . . . . . . . 171 1 93 . 1 1 114 114 PHE HE2 H 1 7.37 . . 1 . . . . . . . . 171 1 94 . 1 1 114 114 PHE HZ H 1 7.06 . . 1 . . . . . . . . 171 1 95 . 1 1 125 125 LEU HG H 1 1.44 . . 1 . . . . . . . . 171 1 96 . 1 1 125 125 LEU HD11 H 1 .74 . . 1 . . . . . . . . 171 1 97 . 1 1 125 125 LEU HD12 H 1 .74 . . 1 . . . . . . . . 171 1 98 . 1 1 125 125 LEU HD13 H 1 .74 . . 1 . . . . . . . . 171 1 99 . 1 1 125 125 LEU HD21 H 1 .74 . . 1 . . . . . . . . 171 1 100 . 1 1 125 125 LEU HD22 H 1 .74 . . 1 . . . . . . . . 171 1 101 . 1 1 125 125 LEU HD23 H 1 .74 . . 1 . . . . . . . . 171 1 stop_ save_