################################### # 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 5938 _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 ; Several unassigned signals were observed that may correspond to a minor conformational species ; _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 . 5938 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 ILE HA H 1 3.84 0.01 . 1 . . . . . . . . 5938 1 2 . 1 1 1 1 ILE HB H 1 1.97 0.01 . 1 . . . . . . . . 5938 1 3 . 1 1 1 1 ILE HG12 H 1 1.52 0.01 . 2 . . . . . . . . 5938 1 4 . 1 1 1 1 ILE HG13 H 1 1.21 0.01 . 2 . . . . . . . . 5938 1 5 . 1 1 1 1 ILE HG21 H 1 0.97 0.01 . 1 . . . . . . . . 5938 1 6 . 1 1 1 1 ILE HG22 H 1 0.97 0.01 . 1 . . . . . . . . 5938 1 7 . 1 1 1 1 ILE HG23 H 1 0.97 0.01 . 1 . . . . . . . . 5938 1 8 . 1 1 1 1 ILE HD11 H 1 0.90 0.01 . 1 . . . . . . . . 5938 1 9 . 1 1 1 1 ILE HD12 H 1 0.90 0.01 . 1 . . . . . . . . 5938 1 10 . 1 1 1 1 ILE HD13 H 1 0.90 0.01 . 1 . . . . . . . . 5938 1 11 . 1 1 2 2 LEU H H 1 8.67 0.01 . 1 . . . . . . . . 5938 1 12 . 1 1 2 2 LEU HA H 1 4.26 0.01 . 1 . . . . . . . . 5938 1 13 . 1 1 2 2 LEU HB2 H 1 1.57 0.01 . 1 . . . . . . . . 5938 1 14 . 1 1 2 2 LEU HB3 H 1 1.57 0.01 . 1 . . . . . . . . 5938 1 15 . 1 1 2 2 LEU HG H 1 1.57 0.01 . 1 . . . . . . . . 5938 1 16 . 1 1 2 2 LEU HD11 H 1 0.84 0.01 . 2 . . . . . . . . 5938 1 17 . 1 1 2 2 LEU HD12 H 1 0.84 0.01 . 2 . . . . . . . . 5938 1 18 . 1 1 2 2 LEU HD13 H 1 0.84 0.01 . 2 . . . . . . . . 5938 1 19 . 1 1 2 2 LEU HD21 H 1 0.80 0.01 . 2 . . . . . . . . 5938 1 20 . 1 1 2 2 LEU HD22 H 1 0.80 0.01 . 2 . . . . . . . . 5938 1 21 . 1 1 2 2 LEU HD23 H 1 0.80 0.01 . 2 . . . . . . . . 5938 1 22 . 1 1 3 3 LYS H H 1 8.22 0.01 . 1 . . . . . . . . 5938 1 23 . 1 1 3 3 LYS HA H 1 4.12 0.01 . 1 . . . . . . . . 5938 1 24 . 1 1 3 3 LYS HB2 H 1 1.62 0.01 . 1 . . . . . . . . 5938 1 25 . 1 1 3 3 LYS HB3 H 1 1.62 0.01 . 1 . . . . . . . . 5938 1 26 . 1 1 3 3 LYS HG2 H 1 1.29 0.01 . 2 . . . . . . . . 5938 1 27 . 1 1 3 3 LYS HG3 H 1 1.36 0.01 . 2 . . . . . . . . 5938 1 28 . 1 1 3 3 LYS HD2 H 1 1.64 0.01 . 1 . . . . . . . . 5938 1 29 . 1 1 3 3 LYS HD3 H 1 1.64 0.01 . 1 . . . . . . . . 5938 1 30 . 1 1 3 3 LYS HE2 H 1 2.90 0.01 . 1 . . . . . . . . 5938 1 31 . 1 1 3 3 LYS HE3 H 1 2.90 0.01 . 1 . . . . . . . . 5938 1 32 . 1 1 4 4 LYS H H 1 7.74 0.01 . 1 . . . . . . . . 5938 1 33 . 1 1 4 4 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . 5938 1 34 . 1 1 4 4 LYS HB2 H 1 1.58 0.01 . 2 . . . . . . . . 5938 1 35 . 1 1 4 4 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 5938 1 36 . 1 1 4 4 LYS HG2 H 1 1.24 0.01 . 1 . . . . . . . . 5938 1 37 . 1 1 4 4 LYS HG3 H 1 1.24 0.01 . 1 . . . . . . . . 5938 1 38 . 1 1 4 4 LYS HD2 H 1 1.59 0.01 . 1 . . . . . . . . 5938 1 39 . 1 1 4 4 LYS HD3 H 1 1.59 0.01 . 1 . . . . . . . . 5938 1 40 . 1 1 4 4 LYS HE2 H 1 2.88 0.01 . 1 . . . . . . . . 5938 1 41 . 1 1 4 4 LYS HE3 H 1 2.88 0.01 . 1 . . . . . . . . 5938 1 42 . 1 1 5 5 TRP H H 1 8.19 0.01 . 1 . . . . . . . . 5938 1 43 . 1 1 5 5 TRP HA H 1 4.74 0.01 . 1 . . . . . . . . 5938 1 44 . 1 1 5 5 TRP HB2 H 1 2.93 0.01 . 1 . . . . . . . . 5938 1 45 . 1 1 5 5 TRP HB3 H 1 2.93 0.01 . 1 . . . . . . . . 5938 1 46 . 1 1 5 5 TRP HD1 H 1 7.11 0.01 . 1 . . . . . . . . 5938 1 47 . 1 1 5 5 TRP HE1 H 1 10.28 0.01 . 1 . . . . . . . . 5938 1 48 . 1 1 5 5 TRP HE3 H 1 7.42 0.01 . 1 . . . . . . . . 5938 1 49 . 1 1 5 5 TRP HZ2 H 1 7.43 0.01 . 1 . . . . . . . . 5938 1 50 . 1 1 5 5 TRP HZ3 H 1 6.95 0.01 . 1 . . . . . . . . 5938 1 51 . 1 1 5 5 TRP HH2 H 1 7.08 0.01 . 1 . . . . . . . . 5938 1 52 . 1 1 6 6 PRO HA H 1 4.37 0.01 . 1 . . . . . . . . 5938 1 53 . 1 1 6 6 PRO HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5938 1 54 . 1 1 6 6 PRO HB3 H 1 1.63 0.01 . 2 . . . . . . . . 5938 1 55 . 1 1 6 6 PRO HG2 H 1 1.81 0.01 . 2 . . . . . . . . 5938 1 56 . 1 1 6 6 PRO HG3 H 1 1.57 0.01 . 2 . . . . . . . . 5938 1 57 . 1 1 6 6 PRO HD2 H 1 3.75 0.01 . 2 . . . . . . . . 5938 1 58 . 1 1 6 6 PRO HD3 H 1 3.26 0.01 . 2 . . . . . . . . 5938 1 59 . 1 1 7 7 TRP H H 1 6.85 0.01 . 1 . . . . . . . . 5938 1 60 . 1 1 7 7 TRP HA H 1 4.54 0.01 . 1 . . . . . . . . 5938 1 61 . 1 1 7 7 TRP HB2 H 1 3.08 0.01 . 1 . . . . . . . . 5938 1 62 . 1 1 7 7 TRP HB3 H 1 3.08 0.01 . 1 . . . . . . . . 5938 1 63 . 1 1 7 7 TRP HD1 H 1 7.18 0.01 . 1 . . . . . . . . 5938 1 64 . 1 1 7 7 TRP HE1 H 1 10.42 0.01 . 1 . . . . . . . . 5938 1 65 . 1 1 7 7 TRP HE3 H 1 7.34 0.01 . 1 . . . . . . . . 5938 1 66 . 1 1 7 7 TRP HZ2 H 1 7.20 0.01 . 1 . . . . . . . . 5938 1 67 . 1 1 7 7 TRP HZ3 H 1 6.89 0.01 . 1 . . . . . . . . 5938 1 68 . 1 1 7 7 TRP HH2 H 1 6.92 0.01 . 1 . . . . . . . . 5938 1 69 . 1 1 8 8 TRP H H 1 7.48 0.01 . 1 . . . . . . . . 5938 1 70 . 1 1 8 8 TRP HA H 1 4.74 0.01 . 1 . . . . . . . . 5938 1 71 . 1 1 8 8 TRP HB2 H 1 2.91 0.01 . 1 . . . . . . . . 5938 1 72 . 1 1 8 8 TRP HB3 H 1 2.91 0.01 . 1 . . . . . . . . 5938 1 73 . 1 1 8 8 TRP HD1 H 1 7.14 0.01 . 1 . . . . . . . . 5938 1 74 . 1 1 8 8 TRP HE1 H 1 10.51 0.01 . 1 . . . . . . . . 5938 1 75 . 1 1 8 8 TRP HE3 H 1 7.57 0.01 . 1 . . . . . . . . 5938 1 76 . 1 1 8 8 TRP HZ2 H 1 7.49 0.01 . 1 . . . . . . . . 5938 1 77 . 1 1 8 8 TRP HZ3 H 1 6.99 0.01 . 1 . . . . . . . . 5938 1 78 . 1 1 8 8 TRP HH2 H 1 7.10 0.01 . 1 . . . . . . . . 5938 1 79 . 1 1 9 9 PRO HA H 1 4.08 0.01 . 1 . . . . . . . . 5938 1 80 . 1 1 9 9 PRO HB2 H 1 1.79 0.01 . 2 . . . . . . . . 5938 1 81 . 1 1 9 9 PRO HB3 H 1 1.12 0.01 . 2 . . . . . . . . 5938 1 82 . 1 1 9 9 PRO HG2 H 1 1.34 0.01 . 2 . . . . . . . . 5938 1 83 . 1 1 9 9 PRO HG3 H 1 0.92 0.01 . 2 . . . . . . . . 5938 1 84 . 1 1 9 9 PRO HD2 H 1 2.63 0.01 . 2 . . . . . . . . 5938 1 85 . 1 1 9 9 PRO HD3 H 1 3.31 0.01 . 2 . . . . . . . . 5938 1 86 . 1 1 10 10 TRP H H 1 6.45 0.01 . 1 . . . . . . . . 5938 1 87 . 1 1 10 10 TRP HA H 1 4.63 0.01 . 1 . . . . . . . . 5938 1 88 . 1 1 10 10 TRP HB2 H 1 3.30 0.01 . 2 . . . . . . . . 5938 1 89 . 1 1 10 10 TRP HB3 H 1 3.05 0.01 . 2 . . . . . . . . 5938 1 90 . 1 1 10 10 TRP HD1 H 1 7.21 0.01 . 1 . . . . . . . . 5938 1 91 . 1 1 10 10 TRP HE1 H 1 10.52 0.01 . 1 . . . . . . . . 5938 1 92 . 1 1 10 10 TRP HE3 H 1 6.90 0.01 . 1 . . . . . . . . 5938 1 93 . 1 1 10 10 TRP HZ2 H 1 7.24 0.01 . 1 . . . . . . . . 5938 1 94 . 1 1 10 10 TRP HZ3 H 1 6.63 0.01 . 1 . . . . . . . . 5938 1 95 . 1 1 10 10 TRP HH2 H 1 6.88 0.01 . 1 . . . . . . . . 5938 1 96 . 1 1 11 11 ARG H H 1 7.97 0.01 . 1 . . . . . . . . 5938 1 97 . 1 1 11 11 ARG HA H 1 4.39 0.01 . 1 . . . . . . . . 5938 1 98 . 1 1 11 11 ARG HB2 H 1 1.87 0.01 . 2 . . . . . . . . 5938 1 99 . 1 1 11 11 ARG HB3 H 1 1.77 0.01 . 2 . . . . . . . . 5938 1 100 . 1 1 11 11 ARG HG2 H 1 1.59 0.01 . 1 . . . . . . . . 5938 1 101 . 1 1 11 11 ARG HG3 H 1 1.59 0.01 . 1 . . . . . . . . 5938 1 102 . 1 1 11 11 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 5938 1 103 . 1 1 11 11 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 5938 1 104 . 1 1 11 11 ARG HE H 1 7.34 0.01 . 1 . . . . . . . . 5938 1 105 . 1 1 12 12 ARG H H 1 8.32 0.01 . 1 . . . . . . . . 5938 1 106 . 1 1 12 12 ARG HA H 1 4.32 0.01 . 1 . . . . . . . . 5938 1 107 . 1 1 12 12 ARG HB2 H 1 1.85 0.01 . 2 . . . . . . . . 5938 1 108 . 1 1 12 12 ARG HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5938 1 109 . 1 1 12 12 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 5938 1 110 . 1 1 12 12 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 5938 1 111 . 1 1 12 12 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 5938 1 112 . 1 1 12 12 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 5938 1 113 . 1 1 12 12 ARG HE H 1 7.31 0.01 . 1 . . . . . . . . 5938 1 114 . 1 1 13 13 LYS H H 1 8.32 0.01 . 1 . . . . . . . . 5938 1 115 . 1 1 13 13 LYS HA H 1 4.25 0.01 . 1 . . . . . . . . 5938 1 116 . 1 1 13 13 LYS HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5938 1 117 . 1 1 13 13 LYS HB3 H 1 1.74 0.01 . 2 . . . . . . . . 5938 1 118 . 1 1 13 13 LYS HD2 H 1 1.49 0.01 . 1 . . . . . . . . 5938 1 119 . 1 1 13 13 LYS HD3 H 1 1.49 0.01 . 1 . . . . . . . . 5938 1 120 . 1 1 13 13 LYS HE2 H 1 3.10 0.01 . 1 . . . . . . . . 5938 1 121 . 1 1 13 13 LYS HE3 H 1 3.10 0.01 . 1 . . . . . . . . 5938 1 122 . 1 1 14 14 NH2 HN1 H 1 7.56 0.01 . 2 . . . . . . . . 5938 1 123 . 1 1 14 14 NH2 HN2 H 1 7.03 0.01 . 2 . . . . . . . . 5938 1 stop_ save_