################################### # 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 517 _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 . 517 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 CYS HA H 1 4.29 . . 1 . . . . . . . . 517 1 2 . 1 1 1 1 CYS HB2 H 1 3.09 . . 2 . . . . . . . . 517 1 3 . 1 1 1 1 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 517 1 4 . 1 1 2 2 PHE H H 1 8.98 . . 1 . . . . . . . . 517 1 5 . 1 1 2 2 PHE HA H 1 4.64 . . 1 . . . . . . . . 517 1 6 . 1 1 2 2 PHE HB2 H 1 3.01 . . 1 . . . . . . . . 517 1 7 . 1 1 2 2 PHE HB3 H 1 3.01 . . 1 . . . . . . . . 517 1 8 . 1 1 2 2 PHE HD1 H 1 7.3 . . 1 . . . . . . . . 517 1 9 . 1 1 2 2 PHE HD2 H 1 7.3 . . 1 . . . . . . . . 517 1 10 . 1 1 2 2 PHE HE1 H 1 7.3 . . 1 . . . . . . . . 517 1 11 . 1 1 2 2 PHE HE2 H 1 7.3 . . 1 . . . . . . . . 517 1 12 . 1 1 2 2 PHE HZ H 1 7.3 . . 1 . . . . . . . . 517 1 13 . 1 1 3 3 HIS H H 1 8.62 . . 1 . . . . . . . . 517 1 14 . 1 1 3 3 HIS HA H 1 4.58 . . 1 . . . . . . . . 517 1 15 . 1 1 3 3 HIS HB2 H 1 3.05 . . 2 . . . . . . . . 517 1 16 . 1 1 3 3 HIS HB3 H 1 3.16 . . 2 . . . . . . . . 517 1 17 . 1 1 3 3 HIS HD2 H 1 7.2 . . 1 . . . . . . . . 517 1 18 . 1 1 3 3 HIS HE1 H 1 8.56 . . 1 . . . . . . . . 517 1 19 . 1 1 4 4 GLY H H 1 7.77 . . 1 . . . . . . . . 517 1 20 . 1 1 4 4 GLY HA2 H 1 3.91 . . 1 . . . . . . . . 517 1 21 . 1 1 4 4 GLY HA3 H 1 3.91 . . 1 . . . . . . . . 517 1 22 . 1 1 5 5 THR H H 1 8.16 . . 1 . . . . . . . . 517 1 23 . 1 1 5 5 THR HA H 1 4.3 . . 1 . . . . . . . . 517 1 24 . 1 1 5 5 THR HB H 1 4.26 . . 1 . . . . . . . . 517 1 25 . 1 1 5 5 THR HG21 H 1 1.2 . . 1 . . . . . . . . 517 1 26 . 1 1 5 5 THR HG22 H 1 1.2 . . 1 . . . . . . . . 517 1 27 . 1 1 5 5 THR HG23 H 1 1.2 . . 1 . . . . . . . . 517 1 28 . 1 1 6 6 ALA H H 1 8.31 . . 1 . . . . . . . . 517 1 29 . 1 1 6 6 ALA HA H 1 4.24 . . 1 . . . . . . . . 517 1 30 . 1 1 6 6 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 517 1 31 . 1 1 6 6 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 517 1 32 . 1 1 6 6 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 517 1 33 . 1 1 7 7 ARG H H 1 8.22 . . 1 . . . . . . . . 517 1 34 . 1 1 7 7 ARG HA H 1 4.14 . . 1 . . . . . . . . 517 1 35 . 1 1 7 7 ARG HB2 H 1 1.61 . . 1 . . . . . . . . 517 1 36 . 1 1 7 7 ARG HB3 H 1 1.61 . . 1 . . . . . . . . 517 1 37 . 1 1 7 7 ARG HG2 H 1 1.41 . . 1 . . . . . . . . 517 1 38 . 1 1 7 7 ARG HG3 H 1 1.41 . . 1 . . . . . . . . 517 1 39 . 1 1 7 7 ARG HD2 H 1 3.07 . . 1 . . . . . . . . 517 1 40 . 1 1 7 7 ARG HD3 H 1 3.07 . . 1 . . . . . . . . 517 1 41 . 1 1 7 7 ARG HE H 1 7.1 . . 1 . . . . . . . . 517 1 42 . 1 1 8 8 PHE H H 1 8 . . 1 . . . . . . . . 517 1 43 . 1 1 8 8 PHE HA H 1 4.57 . . 1 . . . . . . . . 517 1 44 . 1 1 8 8 PHE HB2 H 1 3.11 . . 2 . . . . . . . . 517 1 45 . 1 1 8 8 PHE HB3 H 1 2.98 . . 2 . . . . . . . . 517 1 46 . 1 1 8 8 PHE HD1 H 1 7.2 . . 1 . . . . . . . . 517 1 47 . 1 1 8 8 PHE HD2 H 1 7.2 . . 1 . . . . . . . . 517 1 48 . 1 1 8 8 PHE HE1 H 1 7.2 . . 1 . . . . . . . . 517 1 49 . 1 1 8 8 PHE HE2 H 1 7.2 . . 1 . . . . . . . . 517 1 50 . 1 1 8 8 PHE HZ H 1 7.2 . . 1 . . . . . . . . 517 1 51 . 1 1 9 9 LEU H H 1 8.07 . . 1 . . . . . . . . 517 1 52 . 1 1 9 9 LEU HA H 1 4.27 . . 1 . . . . . . . . 517 1 53 . 1 1 9 9 LEU HB2 H 1 1.53 . . 1 . . . . . . . . 517 1 54 . 1 1 9 9 LEU HB3 H 1 1.53 . . 1 . . . . . . . . 517 1 55 . 1 1 9 9 LEU HG H 1 1.6 . . 1 . . . . . . . . 517 1 56 . 1 1 9 9 LEU HD11 H 1 .83 . . 1 . . . . . . . . 517 1 57 . 1 1 9 9 LEU HD12 H 1 .83 . . 1 . . . . . . . . 517 1 58 . 1 1 9 9 LEU HD13 H 1 .83 . . 1 . . . . . . . . 517 1 59 . 1 1 9 9 LEU HD21 H 1 .83 . . 1 . . . . . . . . 517 1 60 . 1 1 9 9 LEU HD22 H 1 .83 . . 1 . . . . . . . . 517 1 61 . 1 1 9 9 LEU HD23 H 1 .83 . . 1 . . . . . . . . 517 1 62 . 1 1 10 10 VAL H H 1 8 . . 1 . . . . . . . . 517 1 63 . 1 1 10 10 VAL HA H 1 4.01 . . 1 . . . . . . . . 517 1 64 . 1 1 10 10 VAL HB H 1 2.03 . . 1 . . . . . . . . 517 1 65 . 1 1 10 10 VAL HG11 H 1 .92 . . 1 . . . . . . . . 517 1 66 . 1 1 10 10 VAL HG12 H 1 .92 . . 1 . . . . . . . . 517 1 67 . 1 1 10 10 VAL HG13 H 1 .92 . . 1 . . . . . . . . 517 1 68 . 1 1 10 10 VAL HG21 H 1 .92 . . 1 . . . . . . . . 517 1 69 . 1 1 10 10 VAL HG22 H 1 .92 . . 1 . . . . . . . . 517 1 70 . 1 1 10 10 VAL HG23 H 1 .92 . . 1 . . . . . . . . 517 1 71 . 1 1 11 11 GLN H H 1 8.37 . . 1 . . . . . . . . 517 1 72 . 1 1 11 11 GLN HA H 1 4.24 . . 1 . . . . . . . . 517 1 73 . 1 1 11 11 GLN HB2 H 1 2 . . 1 . . . . . . . . 517 1 74 . 1 1 11 11 GLN HB3 H 1 2 . . 1 . . . . . . . . 517 1 75 . 1 1 11 11 GLN HG2 H 1 2.31 . . 1 . . . . . . . . 517 1 76 . 1 1 11 11 GLN HG3 H 1 2.31 . . 1 . . . . . . . . 517 1 77 . 1 1 12 12 GLU H H 1 8.22 . . 1 . . . . . . . . 517 1 78 . 1 1 12 12 GLU HA H 1 4.24 . . 1 . . . . . . . . 517 1 79 . 1 1 12 12 GLU HB2 H 1 1.92 . . 2 . . . . . . . . 517 1 80 . 1 1 12 12 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 517 1 81 . 1 1 12 12 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 517 1 82 . 1 1 12 12 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 517 1 83 . 1 1 13 13 ASP H H 1 8.34 . . 1 . . . . . . . . 517 1 84 . 1 1 13 13 ASP HA H 1 4.57 . . 1 . . . . . . . . 517 1 85 . 1 1 13 13 ASP HB2 H 1 2.83 . . 2 . . . . . . . . 517 1 86 . 1 1 13 13 ASP HB3 H 1 2.94 . . 2 . . . . . . . . 517 1 87 . 1 1 14 14 LYS H H 1 7.92 . . 1 . . . . . . . . 517 1 88 . 1 1 14 14 LYS HA H 1 4.57 . . 1 . . . . . . . . 517 1 89 . 1 1 14 14 LYS HB2 H 1 1.63 . . 2 . . . . . . . . 517 1 90 . 1 1 14 14 LYS HB3 H 1 1.73 . . 2 . . . . . . . . 517 1 91 . 1 1 14 14 LYS HG2 H 1 1.35 . . 1 . . . . . . . . 517 1 92 . 1 1 14 14 LYS HG3 H 1 1.35 . . 1 . . . . . . . . 517 1 93 . 1 1 14 14 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 517 1 94 . 1 1 14 14 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 517 1 95 . 1 1 14 14 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 517 1 96 . 1 1 14 14 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 517 1 97 . 1 1 14 14 LYS HZ1 H 1 7.51 . . 1 . . . . . . . . 517 1 98 . 1 1 14 14 LYS HZ2 H 1 7.51 . . 1 . . . . . . . . 517 1 99 . 1 1 14 14 LYS HZ3 H 1 7.51 . . 1 . . . . . . . . 517 1 100 . 1 1 15 15 PRO HA H 1 4.39 . . 1 . . . . . . . . 517 1 101 . 1 1 15 15 PRO HB2 H 1 1.96 . . 2 . . . . . . . . 517 1 102 . 1 1 15 15 PRO HB3 H 1 2.25 . . 2 . . . . . . . . 517 1 103 . 1 1 15 15 PRO HG2 H 1 1.96 . . 1 . . . . . . . . 517 1 104 . 1 1 15 15 PRO HG3 H 1 1.96 . . 1 . . . . . . . . 517 1 105 . 1 1 15 15 PRO HD2 H 1 3.69 . . 2 . . . . . . . . 517 1 106 . 1 1 15 15 PRO HD3 H 1 3.75 . . 2 . . . . . . . . 517 1 107 . 1 1 16 16 ALA H H 1 8.42 . . 1 . . . . . . . . 517 1 108 . 1 1 16 16 ALA HA H 1 4.33 . . 1 . . . . . . . . 517 1 109 . 1 1 16 16 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 517 1 110 . 1 1 16 16 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 517 1 111 . 1 1 16 16 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 517 1 112 . 1 1 17 17 CYS H H 1 8.16 . . 1 . . . . . . . . 517 1 113 . 1 1 17 17 CYS HA H 1 4.53 . . 1 . . . . . . . . 517 1 114 . 1 1 17 17 CYS HB2 H 1 3.05 . . 2 . . . . . . . . 517 1 115 . 1 1 17 17 CYS HB3 H 1 3.24 . . 2 . . . . . . . . 517 1 stop_ save_