################################### # 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 750 _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 . 750 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 10 10 TYR HA H 1 4.4 . . 1 . . . . . . . . 750 1 2 . 1 1 10 10 TYR HD1 H 1 7.16 . . 1 . . . . . . . . 750 1 3 . 1 1 10 10 TYR HD2 H 1 7.16 . . 1 . . . . . . . . 750 1 4 . 1 1 10 10 TYR HE1 H 1 6.82 . . 1 . . . . . . . . 750 1 5 . 1 1 10 10 TYR HE2 H 1 6.82 . . 1 . . . . . . . . 750 1 6 . 1 1 23 23 PHE HD1 H 1 6.74 . . 1 . . . . . . . . 750 1 7 . 1 1 23 23 PHE HD2 H 1 6.74 . . 1 . . . . . . . . 750 1 8 . 1 1 23 23 PHE HE1 H 1 7.1 . . 1 . . . . . . . . 750 1 9 . 1 1 23 23 PHE HE2 H 1 7.1 . . 1 . . . . . . . . 750 1 10 . 1 1 23 23 PHE HZ H 1 7.33 . . 1 . . . . . . . . 750 1 11 . 1 1 72 72 PHE HD1 H 1 6.7 . . 1 . . . . . . . . 750 1 12 . 1 1 72 72 PHE HD2 H 1 6.7 . . 1 . . . . . . . . 750 1 13 . 1 1 72 72 PHE HE1 H 1 7.11 . . 1 . . . . . . . . 750 1 14 . 1 1 72 72 PHE HE2 H 1 7.11 . . 1 . . . . . . . . 750 1 15 . 1 1 72 72 PHE HZ H 1 7.43 . . 1 . . . . . . . . 750 1 16 . 1 1 99 99 PHE HA H 1 3.36 . . 1 . . . . . . . . 750 1 17 . 1 1 99 99 PHE HB2 H 1 3.18 . . 2 . . . . . . . . 750 1 18 . 1 1 99 99 PHE HB3 H 1 2.84 . . 2 . . . . . . . . 750 1 19 . 1 1 99 99 PHE HD1 H 1 6.47 . . 1 . . . . . . . . 750 1 20 . 1 1 99 99 PHE HD2 H 1 6.47 . . 1 . . . . . . . . 750 1 21 . 1 1 99 99 PHE HE1 H 1 6.95 . . 1 . . . . . . . . 750 1 22 . 1 1 99 99 PHE HE2 H 1 6.95 . . 1 . . . . . . . . 750 1 23 . 1 1 99 99 PHE HZ H 1 7.25 . . 1 . . . . . . . . 750 1 24 . 1 1 105 105 ASN HA H 1 4.99 . . 1 . . . . . . . . 750 1 25 . 1 1 105 105 ASN HB2 H 1 3.29 . . 2 . . . . . . . . 750 1 26 . 1 1 105 105 ASN HB3 H 1 2.58 . . 2 . . . . . . . . 750 1 27 . 1 1 106 106 ALA HA H 1 4.94 . . 1 . . . . . . . . 750 1 28 . 1 1 106 106 ALA HB1 H 1 1.86 . . 1 . . . . . . . . 750 1 29 . 1 1 106 106 ALA HB2 H 1 1.86 . . 1 . . . . . . . . 750 1 30 . 1 1 106 106 ALA HB3 H 1 1.86 . . 1 . . . . . . . . 750 1 31 . 1 1 107 107 ASP HA H 1 4.49 . . 1 . . . . . . . . 750 1 32 . 1 1 107 107 ASP HB2 H 1 3.08 . . 2 . . . . . . . . 750 1 33 . 1 1 107 107 ASP HB3 H 1 2.67 . . 2 . . . . . . . . 750 1 34 . 1 1 108 108 GLY HA2 H 1 4 . . 2 . . . . . . . . 750 1 35 . 1 1 108 108 GLY HA3 H 1 3.41 . . 2 . . . . . . . . 750 1 36 . 1 1 109 109 TYR HA H 1 5.29 . . 1 . . . . . . . . 750 1 37 . 1 1 109 109 TYR HB2 H 1 3.35 . . 2 . . . . . . . . 750 1 38 . 1 1 109 109 TYR HB3 H 1 2.9 . . 2 . . . . . . . . 750 1 39 . 1 1 109 109 TYR HD1 H 1 6.76 . . 1 . . . . . . . . 750 1 40 . 1 1 109 109 TYR HD2 H 1 6.76 . . 1 . . . . . . . . 750 1 41 . 1 1 109 109 TYR HE1 H 1 6.86 . . 1 . . . . . . . . 750 1 42 . 1 1 109 109 TYR HE2 H 1 6.86 . . 1 . . . . . . . . 750 1 43 . 1 1 110 110 ILE HA H 1 5.05 . . 1 . . . . . . . . 750 1 44 . 1 1 110 110 ILE HB H 1 1.93 . . 1 . . . . . . . . 750 1 45 . 1 1 110 110 ILE HG12 H 1 1.74 . . 2 . . . . . . . . 750 1 46 . 1 1 110 110 ILE HG13 H 1 .7 . . 2 . . . . . . . . 750 1 47 . 1 1 110 110 ILE HG21 H 1 .92 . . 1 . . . . . . . . 750 1 48 . 1 1 110 110 ILE HG22 H 1 .92 . . 1 . . . . . . . . 750 1 49 . 1 1 110 110 ILE HG23 H 1 .92 . . 1 . . . . . . . . 750 1 50 . 1 1 110 110 ILE HD11 H 1 .22 . . 1 . . . . . . . . 750 1 51 . 1 1 110 110 ILE HD12 H 1 .22 . . 1 . . . . . . . . 750 1 52 . 1 1 110 110 ILE HD13 H 1 .22 . . 1 . . . . . . . . 750 1 53 . 1 1 111 111 ASP HA H 1 4.47 . . 1 . . . . . . . . 750 1 54 . 1 1 111 111 ASP HB2 H 1 3.08 . . 2 . . . . . . . . 750 1 55 . 1 1 111 111 ASP HB3 H 1 2.75 . . 2 . . . . . . . . 750 1 56 . 1 1 125 125 HIS HA H 1 4.59 . . 1 . . . . . . . . 750 1 57 . 1 1 125 125 HIS HB2 H 1 3.02 . . 1 . . . . . . . . 750 1 58 . 1 1 125 125 HIS HB3 H 1 3.02 . . 1 . . . . . . . . 750 1 59 . 1 1 125 125 HIS HD2 H 1 7.02 . . 1 . . . . . . . . 750 1 60 . 1 1 125 125 HIS HE1 H 1 7.91 . . 1 . . . . . . . . 750 1 61 . 1 1 144 144 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 750 1 62 . 1 1 144 144 GLY HA3 H 1 3.53 . . 2 . . . . . . . . 750 1 63 . 1 1 145 145 ARG HA H 1 4.72 . . 1 . . . . . . . . 750 1 64 . 1 1 145 145 ARG HB2 H 1 3.29 . . 1 . . . . . . . . 750 1 65 . 1 1 145 145 ARG HB3 H 1 3.29 . . 1 . . . . . . . . 750 1 66 . 1 1 146 146 ILE HA H 1 5.39 . . 1 . . . . . . . . 750 1 67 . 1 1 146 146 ILE HB H 1 2.57 . . 1 . . . . . . . . 750 1 68 . 1 1 146 146 ILE HG12 H 1 2.44 . . 2 . . . . . . . . 750 1 69 . 1 1 146 146 ILE HG13 H 1 1.86 . . 2 . . . . . . . . 750 1 70 . 1 1 146 146 ILE HG21 H 1 1.31 . . 1 . . . . . . . . 750 1 71 . 1 1 146 146 ILE HG22 H 1 1.31 . . 1 . . . . . . . . 750 1 72 . 1 1 146 146 ILE HG23 H 1 1.31 . . 1 . . . . . . . . 750 1 73 . 1 1 146 146 ILE HD11 H 1 .89 . . 1 . . . . . . . . 750 1 74 . 1 1 146 146 ILE HD12 H 1 .89 . . 1 . . . . . . . . 750 1 75 . 1 1 146 146 ILE HD13 H 1 .89 . . 1 . . . . . . . . 750 1 76 . 1 1 148 148 PHE HA H 1 3.6 . . 1 . . . . . . . . 750 1 77 . 1 1 148 148 PHE HB2 H 1 2.62 . . 2 . . . . . . . . 750 1 78 . 1 1 148 148 PHE HB3 H 1 2.28 . . 2 . . . . . . . . 750 1 79 . 1 1 148 148 PHE HD1 H 1 6.59 . . 1 . . . . . . . . 750 1 80 . 1 1 148 148 PHE HD2 H 1 6.59 . . 1 . . . . . . . . 750 1 81 . 1 1 148 148 PHE HE1 H 1 7.18 . . 1 . . . . . . . . 750 1 82 . 1 1 148 148 PHE HE2 H 1 7.18 . . 1 . . . . . . . . 750 1 83 . 1 1 148 148 PHE HZ H 1 7.33 . . 1 . . . . . . . . 750 1 stop_ save_