################################### # 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 1825 _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 . 1825 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 2 2 PHE H H 1 9.005 . . 1 . . . . . . . . 1825 1 2 . 1 1 2 2 PHE HA H 1 4.96 . . 1 . . . . . . . . 1825 1 3 . 1 1 2 2 PHE HB2 H 1 3.44 . . 2 . . . . . . . . 1825 1 4 . 1 1 2 2 PHE HB3 H 1 3.15 . . 2 . . . . . . . . 1825 1 5 . 1 1 2 2 PHE HD1 H 1 7.31 . . 1 . . . . . . . . 1825 1 6 . 1 1 2 2 PHE HD2 H 1 7.31 . . 1 . . . . . . . . 1825 1 7 . 1 1 2 2 PHE HE1 H 1 7.31 . . 1 . . . . . . . . 1825 1 8 . 1 1 2 2 PHE HE2 H 1 7.31 . . 1 . . . . . . . . 1825 1 9 . 1 1 2 2 PHE HZ H 1 7.31 . . 1 . . . . . . . . 1825 1 10 . 1 1 3 3 ILE H H 1 8.26 . . 1 . . . . . . . . 1825 1 11 . 1 1 3 3 ILE HA H 1 3.825 . . 1 . . . . . . . . 1825 1 12 . 1 1 3 3 ILE HB H 1 1.745 . . 1 . . . . . . . . 1825 1 13 . 1 1 3 3 ILE HG12 H 1 1.56 . . 2 . . . . . . . . 1825 1 14 . 1 1 3 3 ILE HG13 H 1 1.1 . . 2 . . . . . . . . 1825 1 15 . 1 1 3 3 ILE HG21 H 1 .86 . . 1 . . . . . . . . 1825 1 16 . 1 1 3 3 ILE HG22 H 1 .86 . . 1 . . . . . . . . 1825 1 17 . 1 1 3 3 ILE HG23 H 1 .86 . . 1 . . . . . . . . 1825 1 18 . 1 1 3 3 ILE HD11 H 1 .875 . . 1 . . . . . . . . 1825 1 19 . 1 1 3 3 ILE HD12 H 1 .875 . . 1 . . . . . . . . 1825 1 20 . 1 1 3 3 ILE HD13 H 1 .875 . . 1 . . . . . . . . 1825 1 21 . 1 1 4 4 GLY H H 1 8.34 . . 1 . . . . . . . . 1825 1 22 . 1 1 4 4 GLY HA2 H 1 4.435 . . 2 . . . . . . . . 1825 1 23 . 1 1 4 4 GLY HA3 H 1 3.43 . . 2 . . . . . . . . 1825 1 24 . 1 1 5 5 TRP H H 1 8.81 . . 1 . . . . . . . . 1825 1 25 . 1 1 5 5 TRP HA H 1 5.2 . . 1 . . . . . . . . 1825 1 26 . 1 1 5 5 TRP HB2 H 1 3.32 . . 2 . . . . . . . . 1825 1 27 . 1 1 5 5 TRP HB3 H 1 3.12 . . 2 . . . . . . . . 1825 1 28 . 1 1 5 5 TRP HD1 H 1 7.255 . . 1 . . . . . . . . 1825 1 29 . 1 1 5 5 TRP HE1 H 1 10.3 . . 1 . . . . . . . . 1825 1 30 . 1 1 5 5 TRP HE3 H 1 7.73 . . 1 . . . . . . . . 1825 1 31 . 1 1 5 5 TRP HZ2 H 1 7.395 . . 1 . . . . . . . . 1825 1 32 . 1 1 5 5 TRP HZ3 H 1 7.015 . . 1 . . . . . . . . 1825 1 33 . 1 1 5 5 TRP HH2 H 1 7.165 . . 1 . . . . . . . . 1825 1 34 . 1 1 6 6 GLY H H 1 7.505 . . 1 . . . . . . . . 1825 1 35 . 1 1 6 6 GLY HA2 H 1 4.285 . . 2 . . . . . . . . 1825 1 36 . 1 1 6 6 GLY HA3 H 1 3.595 . . 2 . . . . . . . . 1825 1 37 . 1 1 7 7 ASN H H 1 8.085 . . 1 . . . . . . . . 1825 1 38 . 1 1 7 7 ASN HA H 1 4.98 . . 1 . . . . . . . . 1825 1 39 . 1 1 7 7 ASN HB2 H 1 3 . . 2 . . . . . . . . 1825 1 40 . 1 1 7 7 ASN HB3 H 1 2.68 . . 2 . . . . . . . . 1825 1 41 . 1 1 7 7 ASN HD21 H 1 7.725 . . 2 . . . . . . . . 1825 1 42 . 1 1 7 7 ASN HD22 H 1 6.96 . . 2 . . . . . . . . 1825 1 43 . 1 1 9 9 ILE H H 1 8.305 . . 1 . . . . . . . . 1825 1 44 . 1 1 9 9 ILE HA H 1 3.86 . . 1 . . . . . . . . 1825 1 45 . 1 1 9 9 ILE HB H 1 1.575 . . 1 . . . . . . . . 1825 1 46 . 1 1 9 9 ILE HG12 H 1 .96 . . 2 . . . . . . . . 1825 1 47 . 1 1 9 9 ILE HG13 H 1 .875 . . 2 . . . . . . . . 1825 1 48 . 1 1 9 9 ILE HG21 H 1 .31 . . 1 . . . . . . . . 1825 1 49 . 1 1 9 9 ILE HG22 H 1 .31 . . 1 . . . . . . . . 1825 1 50 . 1 1 9 9 ILE HG23 H 1 .31 . . 1 . . . . . . . . 1825 1 51 . 1 1 9 9 ILE HD11 H 1 .685 . . 1 . . . . . . . . 1825 1 52 . 1 1 9 9 ILE HD12 H 1 .685 . . 1 . . . . . . . . 1825 1 53 . 1 1 9 9 ILE HD13 H 1 .685 . . 1 . . . . . . . . 1825 1 54 . 1 1 10 10 PHE H H 1 7.2 . . 1 . . . . . . . . 1825 1 55 . 1 1 10 10 PHE HA H 1 5.09 . . 1 . . . . . . . . 1825 1 56 . 1 1 10 10 PHE HB2 H 1 3.745 . . 2 . . . . . . . . 1825 1 57 . 1 1 10 10 PHE HB3 H 1 2.62 . . 2 . . . . . . . . 1825 1 58 . 1 1 10 10 PHE HD1 H 1 7.23 . . 1 . . . . . . . . 1825 1 59 . 1 1 10 10 PHE HD2 H 1 7.23 . . 1 . . . . . . . . 1825 1 60 . 1 1 10 10 PHE HE1 H 1 7.23 . . 1 . . . . . . . . 1825 1 61 . 1 1 10 10 PHE HE2 H 1 7.23 . . 1 . . . . . . . . 1825 1 62 . 1 1 10 10 PHE HZ H 1 7.23 . . 1 . . . . . . . . 1825 1 63 . 1 1 11 11 GLY H H 1 8.8 . . 1 . . . . . . . . 1825 1 64 . 1 1 11 11 GLY HA2 H 1 4.09 . . 2 . . . . . . . . 1825 1 65 . 1 1 11 11 GLY HA3 H 1 3.98 . . 2 . . . . . . . . 1825 1 66 . 1 1 12 12 HIS H H 1 7.59 . . 1 . . . . . . . . 1825 1 67 . 1 1 12 12 HIS HA H 1 5.33 . . 1 . . . . . . . . 1825 1 68 . 1 1 12 12 HIS HB2 H 1 4.215 . . 2 . . . . . . . . 1825 1 69 . 1 1 12 12 HIS HB3 H 1 2.49 . . 2 . . . . . . . . 1825 1 70 . 1 1 12 12 HIS HD2 H 1 7.17 . . 1 . . . . . . . . 1825 1 71 . 1 1 12 12 HIS HE1 H 1 8.345 . . 1 . . . . . . . . 1825 1 72 . 1 1 13 13 TYR H H 1 7.86 . . 1 . . . . . . . . 1825 1 73 . 1 1 13 13 TYR HA H 1 4.375 . . 1 . . . . . . . . 1825 1 74 . 1 1 13 13 TYR HB2 H 1 2.99 . . 2 . . . . . . . . 1825 1 75 . 1 1 13 13 TYR HB3 H 1 2.83 . . 2 . . . . . . . . 1825 1 76 . 1 1 13 13 TYR HD1 H 1 7.39 . . 1 . . . . . . . . 1825 1 77 . 1 1 13 13 TYR HD2 H 1 7.39 . . 1 . . . . . . . . 1825 1 78 . 1 1 13 13 TYR HE1 H 1 6.87 . . 1 . . . . . . . . 1825 1 79 . 1 1 13 13 TYR HE2 H 1 6.87 . . 1 . . . . . . . . 1825 1 80 . 1 1 14 14 SER H H 1 8.49 . . 1 . . . . . . . . 1825 1 81 . 1 1 14 14 SER HA H 1 4.515 . . 1 . . . . . . . . 1825 1 82 . 1 1 14 14 SER HB2 H 1 3.94 . . 2 . . . . . . . . 1825 1 83 . 1 1 14 14 SER HB3 H 1 3.725 . . 2 . . . . . . . . 1825 1 84 . 1 1 15 15 GLY H H 1 5.885 . . 1 . . . . . . . . 1825 1 85 . 1 1 15 15 GLY HA2 H 1 3.95 . . 2 . . . . . . . . 1825 1 86 . 1 1 15 15 GLY HA3 H 1 3.49 . . 2 . . . . . . . . 1825 1 87 . 1 1 16 16 ASP H H 1 8.19 . . 1 . . . . . . . . 1825 1 88 . 1 1 16 16 ASP HA H 1 4.68 . . 1 . . . . . . . . 1825 1 89 . 1 1 16 16 ASP HB2 H 1 2.76 . . 2 . . . . . . . . 1825 1 90 . 1 1 16 16 ASP HB3 H 1 2.625 . . 2 . . . . . . . . 1825 1 91 . 1 1 17 17 PHE H H 1 7.98 . . 1 . . . . . . . . 1825 1 92 . 1 1 17 17 PHE HA H 1 4.54 . . 1 . . . . . . . . 1825 1 93 . 1 1 17 17 PHE HB2 H 1 3.19 . . 2 . . . . . . . . 1825 1 94 . 1 1 17 17 PHE HB3 H 1 3.035 . . 2 . . . . . . . . 1825 1 95 . 1 1 17 17 PHE HD1 H 1 7.25 . . 1 . . . . . . . . 1825 1 96 . 1 1 17 17 PHE HD2 H 1 7.25 . . 1 . . . . . . . . 1825 1 97 . 1 1 17 17 PHE HE1 H 1 7.25 . . 1 . . . . . . . . 1825 1 98 . 1 1 17 17 PHE HE2 H 1 7.25 . . 1 . . . . . . . . 1825 1 99 . 1 1 17 17 PHE HZ H 1 7.25 . . 1 . . . . . . . . 1825 1 stop_ save_