################################### # 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 6413 _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 . 6413 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 LYS HA H 1 4.017 0.02 . 1 . . . . . . . . 6413 1 2 . 1 1 1 1 LYS HB2 H 1 1.775 0.02 . 2 . . . . . . . . 6413 1 3 . 1 1 1 1 LYS HG2 H 1 1.224 0.02 . 2 . . . . . . . . 6413 1 4 . 1 1 1 1 LYS HD2 H 1 1.613 0.02 . 2 . . . . . . . . 6413 1 5 . 1 1 1 1 LYS HE2 H 1 2.888 0.02 . 2 . . . . . . . . 6413 1 6 . 1 1 2 2 THR H H 1 8.253 0.02 . 1 . . . . . . . . 6413 1 7 . 1 1 2 2 THR HA H 1 4.358 0.02 . 1 . . . . . . . . 6413 1 8 . 1 1 2 2 THR HB H 1 4.024 0.02 . 1 . . . . . . . . 6413 1 9 . 1 1 2 2 THR HG21 H 1 1.078 0.02 . 1 . . . . . . . . 6413 1 10 . 1 1 2 2 THR HG22 H 1 1.078 0.02 . 1 . . . . . . . . 6413 1 11 . 1 1 2 2 THR HG23 H 1 1.078 0.02 . 1 . . . . . . . . 6413 1 12 . 1 1 3 3 TYR H H 1 8.068 0.02 . 1 . . . . . . . . 6413 1 13 . 1 1 3 3 TYR HA H 1 4.383 0.02 . 1 . . . . . . . . 6413 1 14 . 1 1 3 3 TYR HB2 H 1 2.720 0.02 . 2 . . . . . . . . 6413 1 15 . 1 1 3 3 TYR HD1 H 1 7.054 0.02 . 3 . . . . . . . . 6413 1 16 . 1 1 3 3 TYR HE2 H 1 6.752 0.02 . 3 . . . . . . . . 6413 1 17 . 1 1 4 4 PHE H H 1 7.821 0.02 . 1 . . . . . . . . 6413 1 18 . 1 1 4 4 PHE HA H 1 4.860 0.02 . 1 . . . . . . . . 6413 1 19 . 1 1 4 4 PHE HB3 H 1 2.996 0.02 . 2 . . . . . . . . 6413 1 20 . 1 1 4 4 PHE HB2 H 1 3.158 0.02 . 2 . . . . . . . . 6413 1 21 . 1 1 4 4 PHE HD1 H 1 7.143 0.02 . 3 . . . . . . . . 6413 1 22 . 1 1 4 4 PHE HE1 H 1 7.289 0.02 . 3 . . . . . . . . 6413 1 23 . 1 1 4 4 PHE HZ H 1 7.233 0.02 . 1 . . . . . . . . 6413 1 24 . 1 1 5 5 PRO HA H 1 4.256 0.02 . 1 . . . . . . . . 6413 1 25 . 1 1 5 5 PRO HB3 H 1 1.868 0.02 . 2 . . . . . . . . 6413 1 26 . 1 1 5 5 PRO HB2 H 1 2.108 0.02 . 2 . . . . . . . . 6413 1 27 . 1 1 5 5 PRO HG3 H 1 3.491 0.02 . 2 . . . . . . . . 6413 1 28 . 1 1 5 5 PRO HG2 H 1 3.552 0.02 . 2 . . . . . . . . 6413 1 29 . 1 1 6 6 HIS H H 1 8.110 0.02 . 1 . . . . . . . . 6413 1 30 . 1 1 6 6 HIS HA H 1 4.617 0.02 . 1 . . . . . . . . 6413 1 31 . 1 1 6 6 HIS HB2 H 1 3.177 0.02 . 2 . . . . . . . . 6413 1 32 . 1 1 6 6 HIS HD2 H 1 7.234 0.02 . 3 . . . . . . . . 6413 1 33 . 1 1 6 6 HIS HE2 H 1 8.588 0.02 . 3 . . . . . . . . 6413 1 34 . 1 1 7 7 PHE H H 1 7.862 0.02 . 1 . . . . . . . . 6413 1 35 . 1 1 7 7 PHE HA H 1 4.663 0.02 . 1 . . . . . . . . 6413 1 36 . 1 1 7 7 PHE HB3 H 1 2.998 0.02 . 2 . . . . . . . . 6413 1 37 . 1 1 7 7 PHE HB2 H 1 3.180 0.02 . 2 . . . . . . . . 6413 1 38 . 1 1 7 7 PHE HD1 H 1 7.112 0.02 . 3 . . . . . . . . 6413 1 39 . 1 1 7 7 PHE HE1 H 1 7.264 0.02 . 3 . . . . . . . . 6413 1 40 . 1 1 7 7 PHE HZ H 1 7.226 0.02 . 1 . . . . . . . . 6413 1 41 . 1 1 8 8 ASP H H 1 8.295 0.02 . 1 . . . . . . . . 6413 1 42 . 1 1 8 8 ASP HA H 1 4.759 0.02 . 1 . . . . . . . . 6413 1 43 . 1 1 8 8 ASP HB3 H 1 2.780 0.02 . 2 . . . . . . . . 6413 1 44 . 1 1 8 8 ASP HB2 H 1 2.947 0.02 . 2 . . . . . . . . 6413 1 45 . 1 1 9 9 LEU H H 1 7.972 0.02 . 1 . . . . . . . . 6413 1 46 . 1 1 9 9 LEU HA H 1 4.319 0.02 . 1 . . . . . . . . 6413 1 47 . 1 1 9 9 LEU HB2 H 1 1.687 0.02 . 2 . . . . . . . . 6413 1 48 . 1 1 9 9 LEU HG H 1 1.647 0.02 . 1 . . . . . . . . 6413 1 49 . 1 1 9 9 LEU HD11 H 1 0.914 0.02 . 2 . . . . . . . . 6413 1 50 . 1 1 9 9 LEU HD12 H 1 0.914 0.02 . 2 . . . . . . . . 6413 1 51 . 1 1 9 9 LEU HD13 H 1 0.914 0.02 . 2 . . . . . . . . 6413 1 52 . 1 1 10 10 SER H H 1 8.125 0.02 . 1 . . . . . . . . 6413 1 53 . 1 1 10 10 SER HA H 1 4.398 0.02 . 1 . . . . . . . . 6413 1 54 . 1 1 10 10 SER HB2 H 1 3.856 0.02 . 2 . . . . . . . . 6413 1 55 . 1 1 11 11 HIS H H 1 8.207 0.02 . 1 . . . . . . . . 6413 1 56 . 1 1 11 11 HIS HA H 1 4.726 0.02 . 1 . . . . . . . . 6413 1 57 . 1 1 11 11 HIS HB3 H 1 3.220 0.02 . 2 . . . . . . . . 6413 1 58 . 1 1 11 11 HIS HB2 H 1 3.326 0.02 . 2 . . . . . . . . 6413 1 59 . 1 1 11 11 HIS HD2 H 1 7.356 0.02 . 3 . . . . . . . . 6413 1 60 . 1 1 11 11 HIS HE2 H 1 8.641 0.02 . 3 . . . . . . . . 6413 1 61 . 1 1 12 12 GLY H H 1 8.287 0.02 . 1 . . . . . . . . 6413 1 62 . 1 1 12 12 GLY HA2 H 1 4.045 0.02 . 2 . . . . . . . . 6413 1 63 . 1 1 13 13 SER H H 1 8.139 0.02 . 1 . . . . . . . . 6413 1 64 . 1 1 13 13 SER HA H 1 4.447 0.02 . 1 . . . . . . . . 6413 1 65 . 1 1 13 13 SER HB2 H 1 3.904 0.02 . 2 . . . . . . . . 6413 1 66 . 1 1 14 14 ALA H H 1 8.094 0.02 . 1 . . . . . . . . 6413 1 67 . 1 1 14 14 ALA HA H 1 4.337 0.02 . 1 . . . . . . . . 6413 1 68 . 1 1 14 14 ALA HB1 H 1 1.416 0.02 . 1 . . . . . . . . 6413 1 69 . 1 1 14 14 ALA HB2 H 1 1.416 0.02 . 1 . . . . . . . . 6413 1 70 . 1 1 14 14 ALA HB3 H 1 1.416 0.02 . 1 . . . . . . . . 6413 1 71 . 1 1 15 15 GLN H H 1 8.053 0.02 . 1 . . . . . . . . 6413 1 72 . 1 1 15 15 GLN HA H 1 4.429 0.02 . 1 . . . . . . . . 6413 1 73 . 1 1 15 15 GLN HB3 H 1 2.015 0.02 . 2 . . . . . . . . 6413 1 74 . 1 1 15 15 GLN HB2 H 1 2.102 0.02 . 2 . . . . . . . . 6413 1 75 . 1 1 15 15 GLN HG2 H 1 2.358 0.02 . 2 . . . . . . . . 6413 1 76 . 1 1 15 15 GLN HE21 H 1 6.693 0.02 . 2 . . . . . . . . 6413 1 77 . 1 1 15 15 GLN HE22 H 1 7.383 0.02 . 2 . . . . . . . . 6413 1 78 . 1 1 16 16 VAL H H 1 7.912 0.02 . 1 . . . . . . . . 6413 1 79 . 1 1 16 16 VAL HA H 1 4.026 0.02 . 1 . . . . . . . . 6413 1 80 . 1 1 16 16 VAL HB H 1 2.146 0.02 . 1 . . . . . . . . 6413 1 81 . 1 1 16 16 VAL HG11 H 1 0.960 0.02 . 2 . . . . . . . . 6413 1 82 . 1 1 16 16 VAL HG12 H 1 0.960 0.02 . 2 . . . . . . . . 6413 1 83 . 1 1 16 16 VAL HG13 H 1 0.960 0.02 . 2 . . . . . . . . 6413 1 84 . 1 1 17 17 LYS H H 1 7.991 0.02 . 1 . . . . . . . . 6413 1 85 . 1 1 17 17 LYS HA H 1 4.236 0.02 . 1 . . . . . . . . 6413 1 86 . 1 1 17 17 LYS HB3 H 1 1.797 0.02 . 2 . . . . . . . . 6413 1 87 . 1 1 17 17 LYS HB2 H 1 1.872 0.02 . 2 . . . . . . . . 6413 1 88 . 1 1 17 17 LYS HG3 H 1 1.454 0.02 . 2 . . . . . . . . 6413 1 89 . 1 1 17 17 LYS HG2 H 1 1.512 0.02 . 2 . . . . . . . . 6413 1 90 . 1 1 17 17 LYS HD2 H 1 1.717 0.02 . 2 . . . . . . . . 6413 1 91 . 1 1 17 17 LYS HE2 H 1 3.012 0.02 . 2 . . . . . . . . 6413 1 92 . 1 1 18 18 GLY H H 1 8.174 0.02 . 1 . . . . . . . . 6413 1 93 . 1 1 18 18 GLY HA2 H 1 3.913 0.02 . 2 . . . . . . . . 6413 1 94 . 1 1 19 19 HIS H H 1 8.161 0.02 . 1 . . . . . . . . 6413 1 95 . 1 1 19 19 HIS HA H 1 4.647 0.02 . 1 . . . . . . . . 6413 1 96 . 1 1 19 19 HIS HB3 H 1 3.256 0.02 . 2 . . . . . . . . 6413 1 97 . 1 1 19 19 HIS HB2 H 1 3.346 0.02 . 2 . . . . . . . . 6413 1 98 . 1 1 19 19 HIS HE1 H 1 8.688 0.02 . 3 . . . . . . . . 6413 1 99 . 1 1 19 19 HIS HD1 H 1 7.402 0.02 . 3 . . . . . . . . 6413 1 100 . 1 1 20 20 GLY H H 1 8.284 0.02 . 1 . . . . . . . . 6413 1 101 . 1 1 20 20 GLY HA2 H 1 3.966 0.02 . 2 . . . . . . . . 6413 1 102 . 1 1 21 21 ALA H H 1 7.986 0.02 . 1 . . . . . . . . 6413 1 103 . 1 1 21 21 ALA HA H 1 4.383 0.02 . 1 . . . . . . . . 6413 1 104 . 1 1 21 21 ALA HB1 H 1 1.397 0.02 . 1 . . . . . . . . 6413 1 105 . 1 1 21 21 ALA HB2 H 1 1.397 0.02 . 1 . . . . . . . . 6413 1 106 . 1 1 21 21 ALA HB3 H 1 1.397 0.02 . 1 . . . . . . . . 6413 1 107 . 1 1 22 22 LYS H H 1 7.956 0.02 . 1 . . . . . . . . 6413 1 108 . 1 1 22 22 LYS HA H 1 4.303 0.02 . 1 . . . . . . . . 6413 1 109 . 1 1 22 22 LYS HB3 H 1 1.811 0.02 . 2 . . . . . . . . 6413 1 110 . 1 1 22 22 LYS HB2 H 1 1.894 0.02 . 2 . . . . . . . . 6413 1 111 . 1 1 22 22 LYS HG2 H 1 1.459 0.02 . 2 . . . . . . . . 6413 1 112 . 1 1 22 22 LYS HD2 H 1 1.704 0.02 . 2 . . . . . . . . 6413 1 113 . 1 1 22 22 LYS HE2 H 1 3.012 0.02 . 2 . . . . . . . . 6413 1 stop_ save_