################################### # 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_empaf_cs_shigt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode empaf_cs_shigt _Assigned_chem_shift_list.Entry_ID 5916 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $empafcooh_cond _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 $empafcooh_contents . 5916 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 3.96 0.01 . 1 . . . . . . . . 5916 1 2 . 1 1 1 1 ILE HB H 1 2.01 0.01 . 1 . . . . . . . . 5916 1 3 . 1 1 1 1 ILE HG12 H 1 1.60 0.01 . 1 . . . . . . . . 5916 1 4 . 1 1 1 1 ILE HG13 H 1 1.28 0.01 . 1 . . . . . . . . 5916 1 5 . 1 1 1 1 ILE HG21 H 1 1.07 0.01 . 1 . . . . . . . . 5916 1 6 . 1 1 1 1 ILE HG22 H 1 1.07 0.01 . 1 . . . . . . . . 5916 1 7 . 1 1 1 1 ILE HG23 H 1 1.07 0.01 . 1 . . . . . . . . 5916 1 8 . 1 1 2 2 ASN H H 1 8.58 0.01 . 1 . . . . . . . . 5916 1 9 . 1 1 2 2 ASN HA H 1 4.96 0.01 . 1 . . . . . . . . 5916 1 10 . 1 1 2 2 ASN HB2 H 1 3.09 0.01 . 2 . . . . . . . . 5916 1 11 . 1 1 2 2 ASN HB3 H 1 2.87 0.01 . 2 . . . . . . . . 5916 1 12 . 1 1 2 2 ASN HD21 H 1 7.77 0.01 . 2 . . . . . . . . 5916 1 13 . 1 1 2 2 ASN HD22 H 1 6.74 0.01 . 2 . . . . . . . . 5916 1 14 . 1 1 3 3 LEU H H 1 8.42 0.01 . 1 . . . . . . . . 5916 1 15 . 1 1 3 3 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 5916 1 16 . 1 1 3 3 LEU HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5916 1 17 . 1 1 3 3 LEU HB3 H 1 1.72 0.01 . 2 . . . . . . . . 5916 1 18 . 1 1 3 3 LEU HG H 1 1.56 0.01 . 1 . . . . . . . . 5916 1 19 . 1 1 3 3 LEU HD11 H 1 1.04 0.01 . 2 . . . . . . . . 5916 1 20 . 1 1 3 3 LEU HD12 H 1 1.04 0.01 . 2 . . . . . . . . 5916 1 21 . 1 1 3 3 LEU HD13 H 1 1.04 0.01 . 2 . . . . . . . . 5916 1 22 . 1 1 3 3 LEU HD21 H 1 0.96 0.01 . 2 . . . . . . . . 5916 1 23 . 1 1 3 3 LEU HD22 H 1 0.96 0.01 . 2 . . . . . . . . 5916 1 24 . 1 1 3 3 LEU HD23 H 1 0.96 0.01 . 2 . . . . . . . . 5916 1 25 . 1 1 4 4 LEU H H 1 8.00 0.01 . 1 . . . . . . . . 5916 1 26 . 1 1 4 4 LEU HA H 1 4.23 0.01 . 1 . . . . . . . . 5916 1 27 . 1 1 4 4 LEU HB2 H 1 1.83 0.01 . 2 . . . . . . . . 5916 1 28 . 1 1 4 4 LEU HB3 H 1 1.73 0.01 . 2 . . . . . . . . 5916 1 29 . 1 1 4 4 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 5916 1 30 . 1 1 4 4 LEU HD11 H 1 1.04 0.01 . 2 . . . . . . . . 5916 1 31 . 1 1 4 4 LEU HD12 H 1 1.04 0.01 . 2 . . . . . . . . 5916 1 32 . 1 1 4 4 LEU HD13 H 1 1.04 0.01 . 2 . . . . . . . . 5916 1 33 . 1 1 4 4 LEU HD21 H 1 0.97 0.01 . 1 . . . . . . . . 5916 1 34 . 1 1 4 4 LEU HD22 H 1 0.97 0.01 . 1 . . . . . . . . 5916 1 35 . 1 1 4 4 LEU HD23 H 1 0.97 0.01 . 1 . . . . . . . . 5916 1 36 . 1 1 5 5 LYS H H 1 7.67 0.01 . 1 . . . . . . . . 5916 1 37 . 1 1 5 5 LYS HA H 1 4.13 0.01 . 1 . . . . . . . . 5916 1 38 . 1 1 5 5 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . 5916 1 39 . 1 1 5 5 LYS HB3 H 1 1.99 0.01 . 2 . . . . . . . . 5916 1 40 . 1 1 5 5 LYS HG2 H 1 1.59 0.01 . 1 . . . . . . . . 5916 1 41 . 1 1 5 5 LYS HG3 H 1 1.59 0.01 . 1 . . . . . . . . 5916 1 42 . 1 1 5 5 LYS HD2 H 1 1.80 0.01 . 1 . . . . . . . . 5916 1 43 . 1 1 5 5 LYS HD3 H 1 1.80 0.01 . 1 . . . . . . . . 5916 1 44 . 1 1 5 5 LYS HE2 H 1 3.07 0.01 . 1 . . . . . . . . 5916 1 45 . 1 1 5 5 LYS HE3 H 1 3.07 0.01 . 1 . . . . . . . . 5916 1 46 . 1 1 6 6 ILE H H 1 7.55 0.01 . 1 . . . . . . . . 5916 1 47 . 1 1 6 6 ILE HA H 1 4.03 0.01 . 1 . . . . . . . . 5916 1 48 . 1 1 6 6 ILE HB H 1 2.10 0.01 . 1 . . . . . . . . 5916 1 49 . 1 1 6 6 ILE HG12 H 1 1.68 0.01 . 1 . . . . . . . . 5916 1 50 . 1 1 6 6 ILE HG13 H 1 1.28 0.01 . 2 . . . . . . . . 5916 1 51 . 1 1 6 6 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 5916 1 52 . 1 1 6 6 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 5916 1 53 . 1 1 6 6 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 5916 1 54 . 1 1 6 6 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 55 . 1 1 6 6 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 56 . 1 1 6 6 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 57 . 1 1 7 7 ALA H H 1 8.43 0.01 . 1 . . . . . . . . 5916 1 58 . 1 1 7 7 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 5916 1 59 . 1 1 7 7 ALA HB1 H 1 1.56 0.01 . 1 . . . . . . . . 5916 1 60 . 1 1 7 7 ALA HB2 H 1 1.56 0.01 . 1 . . . . . . . . 5916 1 61 . 1 1 7 7 ALA HB3 H 1 1.56 0.01 . 1 . . . . . . . . 5916 1 62 . 1 1 8 8 LYS H H 1 8.19 0.01 . 1 . . . . . . . . 5916 1 63 . 1 1 8 8 LYS HA H 1 4.19 0.01 . 1 . . . . . . . . 5916 1 64 . 1 1 8 8 LYS HB2 H 1 1.98 0.01 . 2 . . . . . . . . 5916 1 65 . 1 1 8 8 LYS HB3 H 1 1.77 0.01 . 2 . . . . . . . . 5916 1 66 . 1 1 8 8 LYS HG2 H 1 1.55 0.01 . 1 . . . . . . . . 5916 1 67 . 1 1 8 8 LYS HG3 H 1 1.55 0.01 . 1 . . . . . . . . 5916 1 68 . 1 1 8 8 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 5916 1 69 . 1 1 8 8 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 5916 1 70 . 1 1 8 8 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 5916 1 71 . 1 1 8 8 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 5916 1 72 . 1 1 9 9 GLY H H 1 8.01 0.01 . 1 . . . . . . . . 5916 1 73 . 1 1 9 9 GLY HA2 H 1 4.02 0.01 . 1 . . . . . . . . 5916 1 74 . 1 1 9 9 GLY HA3 H 1 4.02 0.01 . 1 . . . . . . . . 5916 1 75 . 1 1 10 10 ILE H H 1 7.98 0.01 . 1 . . . . . . . . 5916 1 76 . 1 1 10 10 ILE HA H 1 4.12 0.01 . 1 . . . . . . . . 5916 1 77 . 1 1 10 10 ILE HB H 1 2.06 0.01 . 1 . . . . . . . . 5916 1 78 . 1 1 10 10 ILE HG12 H 1 1.70 0.01 . 1 . . . . . . . . 5916 1 79 . 1 1 10 10 ILE HG13 H 1 1.23 0.01 . 1 . . . . . . . . 5916 1 80 . 1 1 10 10 ILE HG21 H 1 0.99 0.01 . 1 . . . . . . . . 5916 1 81 . 1 1 10 10 ILE HG22 H 1 0.99 0.01 . 1 . . . . . . . . 5916 1 82 . 1 1 10 10 ILE HG23 H 1 0.99 0.01 . 1 . . . . . . . . 5916 1 83 . 1 1 10 10 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 84 . 1 1 10 10 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 85 . 1 1 10 10 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 86 . 1 1 11 11 ILE H H 1 8.16 0.01 . 1 . . . . . . . . 5916 1 87 . 1 1 11 11 ILE HA H 1 4.12 0.01 . 1 . . . . . . . . 5916 1 88 . 1 1 11 11 ILE HB H 1 2.01 0.01 . 1 . . . . . . . . 5916 1 89 . 1 1 11 11 ILE HG12 H 1 1.70 0.01 . 1 . . . . . . . . 5916 1 90 . 1 1 11 11 ILE HG13 H 1 1.30 0.01 . 1 . . . . . . . . 5916 1 91 . 1 1 11 11 ILE HG21 H 1 1.01 0.01 . 1 . . . . . . . . 5916 1 92 . 1 1 11 11 ILE HG22 H 1 1.01 0.01 . 1 . . . . . . . . 5916 1 93 . 1 1 11 11 ILE HG23 H 1 1.01 0.01 . 1 . . . . . . . . 5916 1 94 . 1 1 11 11 ILE HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 95 . 1 1 11 11 ILE HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 96 . 1 1 11 11 ILE HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5916 1 97 . 1 1 12 12 LYS H H 1 8.13 0.01 . 1 . . . . . . . . 5916 1 98 . 1 1 12 12 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . 5916 1 99 . 1 1 12 12 LYS HB2 H 1 1.99 0.01 . 2 . . . . . . . . 5916 1 100 . 1 1 12 12 LYS HB3 H 1 1.93 0.01 . 2 . . . . . . . . 5916 1 101 . 1 1 12 12 LYS HG2 H 1 1.59 0.01 . 1 . . . . . . . . 5916 1 102 . 1 1 12 12 LYS HG3 H 1 1.59 0.01 . 1 . . . . . . . . 5916 1 103 . 1 1 12 12 LYS HD2 H 1 1.80 0.01 . 1 . . . . . . . . 5916 1 104 . 1 1 12 12 LYS HD3 H 1 1.80 0.01 . 1 . . . . . . . . 5916 1 105 . 1 1 12 12 LYS HE2 H 1 3.11 0.01 . 1 . . . . . . . . 5916 1 106 . 1 1 12 12 LYS HE3 H 1 3.11 0.01 . 1 . . . . . . . . 5916 1 107 . 1 1 13 13 SER H H 1 8.09 0.01 . 1 . . . . . . . . 5916 1 108 . 1 1 13 13 SER HA H 1 4.59 0.01 . 1 . . . . . . . . 5916 1 109 . 1 1 13 13 SER HB2 H 1 4.04 0.01 . 2 . . . . . . . . 5916 1 110 . 1 1 13 13 SER HB3 H 1 3.97 0.01 . 2 . . . . . . . . 5916 1 111 . 1 1 14 14 LEU H H 1 7.75 0.01 . 1 . . . . . . . . 5916 1 112 . 1 1 14 14 LEU HA H 1 4.35 0.01 . 1 . . . . . . . . 5916 1 113 . 1 1 14 14 LEU HB2 H 1 1.71 0.01 . 2 . . . . . . . . 5916 1 114 . 1 1 14 14 LEU HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5916 1 115 . 1 1 14 14 LEU HG H 1 1.28 0.01 . 1 . . . . . . . . 5916 1 116 . 1 1 14 14 LEU HD11 H 1 0.99 0.01 . 2 . . . . . . . . 5916 1 117 . 1 1 14 14 LEU HD12 H 1 0.99 0.01 . 2 . . . . . . . . 5916 1 118 . 1 1 14 14 LEU HD13 H 1 0.99 0.01 . 2 . . . . . . . . 5916 1 119 . 1 1 14 14 LEU HD21 H 1 1.01 0.01 . 2 . . . . . . . . 5916 1 120 . 1 1 14 14 LEU HD22 H 1 1.01 0.01 . 2 . . . . . . . . 5916 1 121 . 1 1 14 14 LEU HD23 H 1 1.01 0.01 . 2 . . . . . . . . 5916 1 stop_ save_