################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5277 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5277 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 H H 1 8.41 . . . . . . . . . . . 5277 1 2 . 1 1 1 1 CYS HA H 1 4.43 . . . . . . . . . . . 5277 1 3 . 1 1 1 1 CYS HB2 H 1 3.24 . . . . . . . . . . . 5277 1 4 . 1 1 1 1 CYS HB3 H 1 3.69 . . . . . . . . . . . 5277 1 5 . 1 1 2 2 ARG H H 1 9.34 . . . . . . . . . . . 5277 1 6 . 1 1 2 2 ARG HA H 1 4.22 . . . . . . . . . . . 5277 1 7 . 1 1 2 2 ARG HB2 H 1 1.80 . . . . . . . . . . . 5277 1 8 . 1 1 2 2 ARG HB3 H 1 1.91 . . . . . . . . . . . 5277 1 9 . 1 1 2 2 ARG HG2 H 1 1.69 . . . . . . . . . . . 5277 1 10 . 1 1 2 2 ARG HG3 H 1 1.69 . . . . . . . . . . . 5277 1 11 . 1 1 2 2 ARG HD2 H 1 3.22 . . . . . . . . . . . 5277 1 12 . 1 1 2 2 ARG HD3 H 1 3.22 . . . . . . . . . . . 5277 1 13 . 1 1 2 2 ARG HE H 1 7.71 . . . . . . . . . . . 5277 1 14 . 1 1 2 2 ARG HH11 H 1 6.91 . . . . . . . . . . . 5277 1 15 . 1 1 2 2 ARG HH12 H 1 6.91 . . . . . . . . . . . 5277 1 16 . 1 1 2 2 ARG HH21 H 1 7.36 . . . . . . . . . . . 5277 1 17 . 1 1 2 2 ARG HH22 H 1 7.36 . . . . . . . . . . . 5277 1 18 . 1 1 3 3 ALA H H 1 8.71 . . . . . . . . . . . 5277 1 19 . 1 1 3 3 ALA HA H 1 4.13 . . . . . . . . . . . 5277 1 20 . 1 1 3 3 ALA HB1 H 1 1.45 . . . . . . . . . . . 5277 1 21 . 1 1 3 3 ALA HB2 H 1 1.45 . . . . . . . . . . . 5277 1 22 . 1 1 3 3 ALA HB3 H 1 1.45 . . . . . . . . . . . 5277 1 23 . 1 1 4 4 LEU H H 1 7.90 . . . . . . . . . . . 5277 1 24 . 1 1 4 4 LEU HA H 1 4.14 . . . . . . . . . . . 5277 1 25 . 1 1 4 4 LEU HB2 H 1 1.69 . . . . . . . . . . . 5277 1 26 . 1 1 4 4 LEU HB3 H 1 1.76 . . . . . . . . . . . 5277 1 27 . 1 1 4 4 LEU HG H 1 1.68 . . . . . . . . . . . 5277 1 28 . 1 1 4 4 LEU HD11 H 1 0.94 . . . . . . . . . . . 5277 1 29 . 1 1 4 4 LEU HD12 H 1 0.94 . . . . . . . . . . . 5277 1 30 . 1 1 4 4 LEU HD13 H 1 0.94 . . . . . . . . . . . 5277 1 31 . 1 1 4 4 LEU HD21 H 1 1.00 . . . . . . . . . . . 5277 1 32 . 1 1 4 4 LEU HD22 H 1 1.00 . . . . . . . . . . . 5277 1 33 . 1 1 4 4 LEU HD23 H 1 1.00 . . . . . . . . . . . 5277 1 34 . 1 1 5 5 ILE H H 1 7.74 . . . . . . . . . . . 5277 1 35 . 1 1 5 5 ILE HA H 1 3.79 . . . . . . . . . . . 5277 1 36 . 1 1 5 5 ILE HB H 1 1.99 . . . . . . . . . . . 5277 1 37 . 1 1 5 5 ILE HG12 H 1 1.28 . . . . . . . . . . . 5277 1 38 . 1 1 5 5 ILE HG13 H 1 1.63 . . . . . . . . . . . 5277 1 39 . 1 1 5 5 ILE HG21 H 1 0.93 . . . . . . . . . . . 5277 1 40 . 1 1 5 5 ILE HG22 H 1 0.93 . . . . . . . . . . . 5277 1 41 . 1 1 5 5 ILE HG23 H 1 0.93 . . . . . . . . . . . 5277 1 42 . 1 1 5 5 ILE HD11 H 1 0.89 . . . . . . . . . . . 5277 1 43 . 1 1 5 5 ILE HD12 H 1 0.89 . . . . . . . . . . . 5277 1 44 . 1 1 5 5 ILE HD13 H 1 0.89 . . . . . . . . . . . 5277 1 45 . 1 1 6 6 LYS H H 1 7.96 . . . . . . . . . . . 5277 1 46 . 1 1 6 6 LYS HA H 1 4.18 . . . . . . . . . . . 5277 1 47 . 1 1 6 6 LYS HB2 H 1 1.91 . . . . . . . . . . . 5277 1 48 . 1 1 6 6 LYS HB3 H 1 1.86 . . . . . . . . . . . 5277 1 49 . 1 1 6 6 LYS HG2 H 1 1.57 . . . . . . . . . . . 5277 1 50 . 1 1 6 6 LYS HG3 H 1 1.57 . . . . . . . . . . . 5277 1 51 . 1 1 6 6 LYS HD2 H 1 1.69 . . . . . . . . . . . 5277 1 52 . 1 1 6 6 LYS HD3 H 1 1.69 . . . . . . . . . . . 5277 1 53 . 1 1 6 6 LYS HE2 H 1 2.88 . . . . . . . . . . . 5277 1 54 . 1 1 6 6 LYS HE3 H 1 2.94 . . . . . . . . . . . 5277 1 55 . 1 1 6 6 LYS HZ1 H 1 7.87 . . . . . . . . . . . 5277 1 56 . 1 1 6 6 LYS HZ2 H 1 7.87 . . . . . . . . . . . 5277 1 57 . 1 1 6 6 LYS HZ3 H 1 7.87 . . . . . . . . . . . 5277 1 58 . 1 1 7 7 ARG H H 1 8.02 . . . . . . . . . . . 5277 1 59 . 1 1 7 7 ARG HA H 1 4.02 . . . . . . . . . . . 5277 1 60 . 1 1 7 7 ARG HB2 H 1 1.98 . . . . . . . . . . . 5277 1 61 . 1 1 7 7 ARG HB3 H 1 1.80 . . . . . . . . . . . 5277 1 62 . 1 1 7 7 ARG HG2 H 1 1.64 . . . . . . . . . . . 5277 1 63 . 1 1 7 7 ARG HG3 H 1 1.64 . . . . . . . . . . . 5277 1 64 . 1 1 7 7 ARG HD2 H 1 3.17 . . . . . . . . . . . 5277 1 65 . 1 1 7 7 ARG HD3 H 1 3.17 . . . . . . . . . . . 5277 1 66 . 1 1 7 7 ARG HE H 1 7.51 . . . . . . . . . . . 5277 1 67 . 1 1 7 7 ARG HH11 H 1 6.78 . . . . . . . . . . . 5277 1 68 . 1 1 7 7 ARG HH12 H 1 6.78 . . . . . . . . . . . 5277 1 69 . 1 1 7 7 ARG HH21 H 1 7.33 . . . . . . . . . . . 5277 1 70 . 1 1 7 7 ARG HH22 H 1 7.33 . . . . . . . . . . . 5277 1 71 . 1 1 8 8 ILE H H 1 8.04 . . . . . . . . . . . 5277 1 72 . 1 1 8 8 ILE HA H 1 3.73 . . . . . . . . . . . 5277 1 73 . 1 1 8 8 ILE HB H 1 1.98 . . . . . . . . . . . 5277 1 74 . 1 1 8 8 ILE HG12 H 1 1.11 . . . . . . . . . . . 5277 1 75 . 1 1 8 8 ILE HG13 H 1 1.80 . . . . . . . . . . . 5277 1 76 . 1 1 8 8 ILE HG21 H 1 0.90 . . . . . . . . . . . 5277 1 77 . 1 1 8 8 ILE HG22 H 1 0.90 . . . . . . . . . . . 5277 1 78 . 1 1 8 8 ILE HG23 H 1 0.90 . . . . . . . . . . . 5277 1 79 . 1 1 8 8 ILE HD11 H 1 0.84 . . . . . . . . . . . 5277 1 80 . 1 1 8 8 ILE HD12 H 1 0.84 . . . . . . . . . . . 5277 1 81 . 1 1 8 8 ILE HD13 H 1 0.84 . . . . . . . . . . . 5277 1 82 . 1 1 9 9 GLN H H 1 8.36 . . . . . . . . . . . 5277 1 83 . 1 1 9 9 GLN HA H 1 3.93 . . . . . . . . . . . 5277 1 84 . 1 1 9 9 GLN HB2 H 1 2.28 . . . . . . . . . . . 5277 1 85 . 1 1 9 9 GLN HB3 H 1 2.01 . . . . . . . . . . . 5277 1 86 . 1 1 9 9 GLN HG2 H 1 2.60 . . . . . . . . . . . 5277 1 87 . 1 1 9 9 GLN HG3 H 1 2.28 . . . . . . . . . . . 5277 1 88 . 1 1 9 9 GLN HE21 H 1 6.93 . . . . . . . . . . . 5277 1 89 . 1 1 9 9 GLN HE22 H 1 7.64 . . . . . . . . . . . 5277 1 90 . 1 1 10 10 ALA H H 1 8.07 . . . . . . . . . . . 5277 1 91 . 1 1 10 10 ALA HA H 1 4.08 . . . . . . . . . . . 5277 1 92 . 1 1 10 10 ALA HB1 H 1 1.51 . . . . . . . . . . . 5277 1 93 . 1 1 10 10 ALA HB2 H 1 1.51 . . . . . . . . . . . 5277 1 94 . 1 1 10 10 ALA HB3 H 1 1.51 . . . . . . . . . . . 5277 1 95 . 1 1 11 11 MET H H 1 7.68 . . . . . . . . . . . 5277 1 96 . 1 1 11 11 MET HA H 1 4.37 . . . . . . . . . . . 5277 1 97 . 1 1 11 11 MET HB2 H 1 2.19 . . . . . . . . . . . 5277 1 98 . 1 1 11 11 MET HB3 H 1 2.16 . . . . . . . . . . . 5277 1 99 . 1 1 11 11 MET HG2 H 1 2.59 . . . . . . . . . . . 5277 1 100 . 1 1 11 11 MET HG3 H 1 2.77 . . . . . . . . . . . 5277 1 101 . 1 1 11 11 MET HE1 H 1 2.05 . . . . . . . . . . . 5277 1 102 . 1 1 11 11 MET HE2 H 1 2.05 . . . . . . . . . . . 5277 1 103 . 1 1 11 11 MET HE3 H 1 2.05 . . . . . . . . . . . 5277 1 104 . 1 1 12 12 ILE H H 1 7.55 . . . . . . . . . . . 5277 1 105 . 1 1 12 12 ILE HA H 1 4.30 . . . . . . . . . . . 5277 1 106 . 1 1 12 12 ILE HB H 1 1.90 . . . . . . . . . . . 5277 1 107 . 1 1 12 12 ILE HG12 H 1 1.24 . . . . . . . . . . . 5277 1 108 . 1 1 12 12 ILE HG13 H 1 1.83 . . . . . . . . . . . 5277 1 109 . 1 1 12 12 ILE HG21 H 1 1.00 . . . . . . . . . . . 5277 1 110 . 1 1 12 12 ILE HG22 H 1 1.00 . . . . . . . . . . . 5277 1 111 . 1 1 12 12 ILE HG23 H 1 1.00 . . . . . . . . . . . 5277 1 112 . 1 1 12 12 ILE HD11 H 1 0.89 . . . . . . . . . . . 5277 1 113 . 1 1 12 12 ILE HD12 H 1 0.89 . . . . . . . . . . . 5277 1 114 . 1 1 12 12 ILE HD13 H 1 0.89 . . . . . . . . . . . 5277 1 115 . 1 1 13 13 PRO HA H 1 4.39 . . . . . . . . . . . 5277 1 116 . 1 1 13 13 PRO HB2 H 1 1.95 . . . . . . . . . . . 5277 1 117 . 1 1 13 13 PRO HB3 H 1 2.27 . . . . . . . . . . . 5277 1 118 . 1 1 13 13 PRO HG2 H 1 1.96 . . . . . . . . . . . 5277 1 119 . 1 1 13 13 PRO HG3 H 1 2.10 . . . . . . . . . . . 5277 1 120 . 1 1 13 13 PRO HD2 H 1 3.65 . . . . . . . . . . . 5277 1 121 . 1 1 13 13 PRO HD3 H 1 4.03 . . . . . . . . . . . 5277 1 122 . 1 1 14 14 LYS H H 1 8.43 . . . . . . . . . . . 5277 1 123 . 1 1 14 14 LYS HA H 1 4.49 . . . . . . . . . . . 5277 1 124 . 1 1 14 14 LYS HB2 H 1 1.97 . . . . . . . . . . . 5277 1 125 . 1 1 14 14 LYS HB3 H 1 1.72 . . . . . . . . . . . 5277 1 126 . 1 1 14 14 LYS HG2 H 1 1.57 . . . . . . . . . . . 5277 1 127 . 1 1 14 14 LYS HG3 H 1 1.57 . . . . . . . . . . . 5277 1 128 . 1 1 14 14 LYS HD2 H 1 1.65 . . . . . . . . . . . 5277 1 129 . 1 1 14 14 LYS HD3 H 1 1.65 . . . . . . . . . . . 5277 1 130 . 1 1 14 14 LYS HE2 H 1 2.89 . . . . . . . . . . . 5277 1 131 . 1 1 14 14 LYS HE3 H 1 2.89 . . . . . . . . . . . 5277 1 132 . 1 1 14 14 LYS HZ1 H 1 7.76 . . . . . . . . . . . 5277 1 133 . 1 1 14 14 LYS HZ2 H 1 7.76 . . . . . . . . . . . 5277 1 134 . 1 1 14 14 LYS HZ3 H 1 7.76 . . . . . . . . . . . 5277 1 135 . 1 1 15 15 GLY H H 1 8.21 . . . . . . . . . . . 5277 1 136 . 1 1 15 15 GLY HA2 H 1 3.96 . . . . . . . . . . . 5277 1 137 . 1 1 15 15 GLY HA3 H 1 3.86 . . . . . . . . . . . 5277 1 stop_ save_