################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6414 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 $sample_1 . 6414 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 4.370 0.02 . 1 . . . . . . . . 6414 1 2 . 1 1 1 1 PHE HB3 H 1 3.209 0.02 . 2 . . . . . . . . 6414 1 3 . 1 1 1 1 PHE HB2 H 1 3.304 0.02 . 2 . . . . . . . . 6414 1 4 . 1 1 1 1 PHE HD1 H 1 6.671 0.02 . 3 . . . . . . . . 6414 1 5 . 1 1 1 1 PHE HE1 H 1 6.918 0.02 . 3 . . . . . . . . 6414 1 6 . 1 1 2 2 LEU H H 1 7.546 0.02 . 1 . . . . . . . . 6414 1 7 . 1 1 2 2 LEU HA H 1 4.047 0.02 . 1 . . . . . . . . 6414 1 8 . 1 1 2 2 LEU HB3 H 1 1.405 0.02 . 2 . . . . . . . . 6414 1 9 . 1 1 2 2 LEU HB2 H 1 1.473 0.02 . 2 . . . . . . . . 6414 1 10 . 1 1 2 2 LEU HG H 1 1.152 0.02 . 1 . . . . . . . . 6414 1 11 . 1 1 2 2 LEU HD11 H 1 0.808 0.02 . 2 . . . . . . . . 6414 1 12 . 1 1 2 2 LEU HD12 H 1 0.808 0.02 . 2 . . . . . . . . 6414 1 13 . 1 1 2 2 LEU HD13 H 1 0.808 0.02 . 2 . . . . . . . . 6414 1 14 . 1 1 2 2 LEU HD21 H 1 0.781 0.02 . 2 . . . . . . . . 6414 1 15 . 1 1 2 2 LEU HD22 H 1 0.781 0.02 . 2 . . . . . . . . 6414 1 16 . 1 1 2 2 LEU HD23 H 1 0.781 0.02 . 2 . . . . . . . . 6414 1 17 . 1 1 3 3 SER H H 1 7.691 0.02 . 1 . . . . . . . . 6414 1 18 . 1 1 3 3 SER HA H 1 4.532 0.02 . 1 . . . . . . . . 6414 1 19 . 1 1 3 3 SER HB2 H 1 3.817 0.02 . 2 . . . . . . . . 6414 1 20 . 1 1 4 4 PHE H H 1 8.132 0.02 . 1 . . . . . . . . 6414 1 21 . 1 1 4 4 PHE HA H 1 4.762 0.02 . 1 . . . . . . . . 6414 1 22 . 1 1 4 4 PHE HB3 H 1 3.084 0.02 . 2 . . . . . . . . 6414 1 23 . 1 1 4 4 PHE HB2 H 1 3.181 0.02 . 2 . . . . . . . . 6414 1 24 . 1 1 4 4 PHE HD1 H 1 7.167 0.02 . 3 . . . . . . . . 6414 1 25 . 1 1 4 4 PHE HE1 H 1 7.299 0.02 . 3 . . . . . . . . 6414 1 26 . 1 1 5 5 PRO HA H 1 4.545 0.02 . 1 . . . . . . . . 6414 1 27 . 1 1 5 5 PRO HB3 H 1 2.099 0.02 . 2 . . . . . . . . 6414 1 28 . 1 1 5 5 PRO HB2 H 1 2.286 0.02 . 2 . . . . . . . . 6414 1 29 . 1 1 5 5 PRO HG2 H 1 1.832 0.02 . 2 . . . . . . . . 6414 1 30 . 1 1 5 5 PRO HD3 H 1 3.496 0.02 . 2 . . . . . . . . 6414 1 31 . 1 1 5 5 PRO HD2 H 1 3.829 0.02 . 2 . . . . . . . . 6414 1 32 . 1 1 6 6 THR H H 1 7.975 0.02 . 1 . . . . . . . . 6414 1 33 . 1 1 6 6 THR HA H 1 4.445 0.02 . 1 . . . . . . . . 6414 1 34 . 1 1 6 6 THR HB H 1 4.330 0.02 . 1 . . . . . . . . 6414 1 35 . 1 1 6 6 THR HG21 H 1 1.281 0.02 . 1 . . . . . . . . 6414 1 36 . 1 1 6 6 THR HG22 H 1 1.281 0.02 . 1 . . . . . . . . 6414 1 37 . 1 1 6 6 THR HG23 H 1 1.281 0.02 . 1 . . . . . . . . 6414 1 38 . 1 1 7 7 THR H H 1 7.949 0.02 . 1 . . . . . . . . 6414 1 39 . 1 1 7 7 THR HA H 1 4.329 0.02 . 1 . . . . . . . . 6414 1 40 . 1 1 7 7 THR HG21 H 1 1.234 0.02 . 1 . . . . . . . . 6414 1 41 . 1 1 7 7 THR HG22 H 1 1.234 0.02 . 1 . . . . . . . . 6414 1 42 . 1 1 7 7 THR HG23 H 1 1.234 0.02 . 1 . . . . . . . . 6414 1 43 . 1 1 8 8 LYS H H 1 7.940 0.02 . 1 . . . . . . . . 6414 1 44 . 1 1 8 8 LYS HA H 1 4.216 0.02 . 1 . . . . . . . . 6414 1 45 . 1 1 8 8 LYS HB3 H 1 1.619 0.02 . 2 . . . . . . . . 6414 1 46 . 1 1 8 8 LYS HB2 H 1 1.688 0.02 . 2 . . . . . . . . 6414 1 47 . 1 1 8 8 LYS HG2 H 1 1.296 0.02 . 2 . . . . . . . . 6414 1 48 . 1 1 8 8 LYS HD2 H 1 1.627 0.02 . 2 . . . . . . . . 6414 1 49 . 1 1 8 8 LYS HE2 H 1 2.917 0.02 . 2 . . . . . . . . 6414 1 50 . 1 1 9 9 THR H H 1 7.796 0.02 . 1 . . . . . . . . 6414 1 51 . 1 1 9 9 THR HA H 1 4.211 0.02 . 1 . . . . . . . . 6414 1 52 . 1 1 9 9 THR HB H 1 4.035 0.02 . 1 . . . . . . . . 6414 1 53 . 1 1 9 9 THR HG21 H 1 1.045 0.02 . 1 . . . . . . . . 6414 1 54 . 1 1 9 9 THR HG22 H 1 1.045 0.02 . 1 . . . . . . . . 6414 1 55 . 1 1 9 9 THR HG23 H 1 1.045 0.02 . 1 . . . . . . . . 6414 1 56 . 1 1 10 10 TYR H H 1 7.764 0.02 . 1 . . . . . . . . 6414 1 57 . 1 1 10 10 TYR HA H 1 4.421 0.02 . 1 . . . . . . . . 6414 1 58 . 1 1 10 10 TYR HB2 H 1 2.789 0.02 . 2 . . . . . . . . 6414 1 59 . 1 1 10 10 TYR HD1 H 1 7.024 0.02 . 3 . . . . . . . . 6414 1 60 . 1 1 10 10 TYR HE1 H 1 6.748 0.02 . 3 . . . . . . . . 6414 1 61 . 1 1 11 11 PHE H H 1 7.708 0.02 . 1 . . . . . . . . 6414 1 62 . 1 1 11 11 PHE HA H 1 4.798 0.02 . 1 . . . . . . . . 6414 1 63 . 1 1 11 11 PHE HB3 H 1 3.005 0.02 . 2 . . . . . . . . 6414 1 64 . 1 1 11 11 PHE HB2 H 1 3.132 0.02 . 2 . . . . . . . . 6414 1 65 . 1 1 11 11 PHE HD1 H 1 7.167 0.02 . 3 . . . . . . . . 6414 1 66 . 1 1 11 11 PHE HE1 H 1 7.299 0.02 . 3 . . . . . . . . 6414 1 67 . 1 1 12 12 PRO HA H 1 4.294 0.02 . 1 . . . . . . . . 6414 1 68 . 1 1 12 12 PRO HB3 H 1 1.862 0.02 . 2 . . . . . . . . 6414 1 69 . 1 1 12 12 PRO HB2 H 1 2.129 0.02 . 2 . . . . . . . . 6414 1 70 . 1 1 12 12 PRO HG3 H 1 1.560 0.02 . 2 . . . . . . . . 6414 1 71 . 1 1 12 12 PRO HG2 H 1 1.762 0.02 . 2 . . . . . . . . 6414 1 72 . 1 1 12 12 PRO HD3 H 1 3.387 0.02 . 2 . . . . . . . . 6414 1 73 . 1 1 12 12 PRO HD2 H 1 3.546 0.02 . 2 . . . . . . . . 6414 1 74 . 1 1 13 13 HIS H H 1 8.076 0.02 . 1 . . . . . . . . 6414 1 75 . 1 1 13 13 HIS HA H 1 4.654 0.02 . 1 . . . . . . . . 6414 1 76 . 1 1 13 13 HIS HB2 H 1 3.163 0.02 . 2 . . . . . . . . 6414 1 77 . 1 1 13 13 HIS HE1 H 1 8.564 0.02 . 3 . . . . . . . . 6414 1 78 . 1 1 13 13 HIS HD1 H 1 7.221 0.02 . 3 . . . . . . . . 6414 1 79 . 1 1 14 14 PHE H H 1 7.815 0.02 . 1 . . . . . . . . 6414 1 80 . 1 1 14 14 PHE HA H 1 4.653 0.02 . 1 . . . . . . . . 6414 1 81 . 1 1 14 14 PHE HB3 H 1 2.948 0.02 . 2 . . . . . . . . 6414 1 82 . 1 1 14 14 PHE HB2 H 1 3.146 0.02 . 2 . . . . . . . . 6414 1 83 . 1 1 14 14 PHE HD1 H 1 7.190 0.02 . 3 . . . . . . . . 6414 1 84 . 1 1 14 14 PHE HE1 H 1 7.237 0.02 . 3 . . . . . . . . 6414 1 85 . 1 1 15 15 ASP H H 1 8.224 0.02 . 1 . . . . . . . . 6414 1 86 . 1 1 15 15 ASP HA H 1 4.733 0.02 . 1 . . . . . . . . 6414 1 87 . 1 1 15 15 ASP HB3 H 1 2.608 0.02 . 2 . . . . . . . . 6414 1 88 . 1 1 15 15 ASP HB2 H 1 2.787 0.02 . 2 . . . . . . . . 6414 1 89 . 1 1 16 16 LEU H H 1 8.083 0.02 . 1 . . . . . . . . 6414 1 90 . 1 1 16 16 LEU HA H 1 4.306 0.02 . 1 . . . . . . . . 6414 1 91 . 1 1 16 16 LEU HB3 H 1 1.629 0.02 . 2 . . . . . . . . 6414 1 92 . 1 1 16 16 LEU HB2 H 1 1.681 0.02 . 2 . . . . . . . . 6414 1 93 . 1 1 16 16 LEU HG H 1 1.290 0.02 . 1 . . . . . . . . 6414 1 94 . 1 1 16 16 LEU HD11 H 1 0.946 0.02 . 2 . . . . . . . . 6414 1 95 . 1 1 16 16 LEU HD12 H 1 0.946 0.02 . 2 . . . . . . . . 6414 1 96 . 1 1 16 16 LEU HD13 H 1 0.946 0.02 . 2 . . . . . . . . 6414 1 97 . 1 1 16 16 LEU HD21 H 1 0.889 0.02 . 2 . . . . . . . . 6414 1 98 . 1 1 16 16 LEU HD22 H 1 0.889 0.02 . 2 . . . . . . . . 6414 1 99 . 1 1 16 16 LEU HD23 H 1 0.889 0.02 . 2 . . . . . . . . 6414 1 100 . 1 1 17 17 SER H H 1 8.189 0.02 . 1 . . . . . . . . 6414 1 101 . 1 1 17 17 SER HA H 1 4.376 0.02 . 1 . . . . . . . . 6414 1 102 . 1 1 17 17 SER HB2 H 1 3.870 0.02 . 2 . . . . . . . . 6414 1 103 . 1 1 18 18 HIS H H 1 8.216 0.02 . 1 . . . . . . . . 6414 1 104 . 1 1 18 18 HIS HA H 1 4.693 0.02 . 1 . . . . . . . . 6414 1 105 . 1 1 18 18 HIS HB3 H 1 3.213 0.02 . 2 . . . . . . . . 6414 1 106 . 1 1 18 18 HIS HB2 H 1 3.323 0.02 . 2 . . . . . . . . 6414 1 107 . 1 1 18 18 HIS HE1 H 1 8.593 0.02 . 3 . . . . . . . . 6414 1 108 . 1 1 18 18 HIS HD1 H 1 7.349 0.02 . 3 . . . . . . . . 6414 1 109 . 1 1 19 19 GLY H H 1 8.292 0.02 . 1 . . . . . . . . 6414 1 110 . 1 1 19 19 GLY HA2 H 1 4.001 0.02 . 2 . . . . . . . . 6414 1 111 . 1 1 20 20 SER H H 1 8.113 0.02 . 1 . . . . . . . . 6414 1 112 . 1 1 20 20 SER HA H 1 4.423 0.02 . 1 . . . . . . . . 6414 1 113 . 1 1 20 20 SER HB2 H 1 3.898 0.02 . 2 . . . . . . . . 6414 1 114 . 1 1 21 21 NH2 HN1 H 1 7.040 0.02 . 2 . . . . . . . . 6414 1 115 . 1 1 21 21 NH2 HN2 H 1 7.550 0.02 . 2 . . . . . . . . 6414 1 stop_ save_