################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15641 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D DQF-COSY' . . . 15641 1 2 '2D 1H-1H TOCSY' . . . 15641 1 3 '2D 1H-1H NOESY' . . . 15641 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $DELTA . . 15641 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 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15641 1 2 . 1 1 1 1 SER HB2 H 1 4.03 0.02 . 1 . . . . 1 SER HB2 . 15641 1 3 . 1 1 1 1 SER HB3 H 1 4.03 0.02 . 1 . . . . 1 SER HB3 . 15641 1 4 . 1 1 2 2 GLY H H 1 8.83 0.02 . 1 . . . . 2 GLY H . 15641 1 5 . 1 1 2 2 GLY HA2 H 1 4.03 0.02 . 1 . . . . 2 GLY HA2 . 15641 1 6 . 1 1 2 2 GLY HA3 H 1 4.03 0.02 . 1 . . . . 2 GLY HA3 . 15641 1 7 . 1 1 3 3 LEU H H 1 8.44 0.02 . 1 . . . . 3 LEU H . 15641 1 8 . 1 1 3 3 LEU HA H 1 4.34 0.02 . 1 . . . . 3 LEU HA . 15641 1 9 . 1 1 3 3 LEU HB2 H 1 1.61 0.02 . 1 . . . . 3 LEU HB2 . 15641 1 10 . 1 1 3 3 LEU HB3 H 1 1.61 0.02 . 1 . . . . 3 LEU HB3 . 15641 1 11 . 1 1 3 3 LEU HD11 H 1 0.89 0.02 . 2 . . . . 3 LEU HD1 . 15641 1 12 . 1 1 3 3 LEU HD12 H 1 0.89 0.02 . 2 . . . . 3 LEU HD1 . 15641 1 13 . 1 1 3 3 LEU HD13 H 1 0.89 0.02 . 2 . . . . 3 LEU HD1 . 15641 1 14 . 1 1 3 3 LEU HD21 H 1 0.93 0.02 . 2 . . . . 3 LEU HD2 . 15641 1 15 . 1 1 3 3 LEU HD22 H 1 0.93 0.02 . 2 . . . . 3 LEU HD2 . 15641 1 16 . 1 1 3 3 LEU HD23 H 1 0.93 0.02 . 2 . . . . 3 LEU HD2 . 15641 1 17 . 1 1 3 3 LEU HG H 1 1.61 0.02 . 1 . . . . 3 LEU HG . 15641 1 18 . 1 1 4 4 ARG H H 1 8.58 0.02 . 1 . . . . 4 ARG H . 15641 1 19 . 1 1 4 4 ARG HA H 1 4.36 0.02 . 1 . . . . 4 ARG HA . 15641 1 20 . 1 1 4 4 ARG HB2 H 1 1.78 0.02 . 2 . . . . 4 ARG HB2 . 15641 1 21 . 1 1 4 4 ARG HB3 H 1 1.84 0.02 . 2 . . . . 4 ARG HB3 . 15641 1 22 . 1 1 4 4 ARG HD2 H 1 3.19 0.02 . 1 . . . . 4 ARG HD2 . 15641 1 23 . 1 1 4 4 ARG HD3 H 1 3.19 0.02 . 1 . . . . 4 ARG HD3 . 15641 1 24 . 1 1 4 4 ARG HE H 1 7.24 0.02 . 1 . . . . 4 ARG HE . 15641 1 25 . 1 1 4 4 ARG HG2 H 1 1.65 0.02 . 1 . . . . 4 ARG HG2 . 15641 1 26 . 1 1 4 4 ARG HG3 H 1 1.65 0.02 . 1 . . . . 4 ARG HG3 . 15641 1 27 . 1 1 5 5 SER H H 1 8.46 0.02 . 1 . . . . 5 SER H . 15641 1 28 . 1 1 5 5 SER HA H 1 4.47 0.02 . 1 . . . . 5 SER HA . 15641 1 29 . 1 1 5 5 SER HB2 H 1 3.85 0.02 . 1 . . . . 5 SER HB2 . 15641 1 30 . 1 1 5 5 SER HB3 H 1 3.85 0.02 . 1 . . . . 5 SER HB3 . 15641 1 31 . 1 1 6 6 VAL H H 1 8.33 0.02 . 1 . . . . 6 VAL H . 15641 1 32 . 1 1 6 6 VAL HA H 1 4.12 0.02 . 1 . . . . 6 VAL HA . 15641 1 33 . 1 1 6 6 VAL HB H 1 2.09 0.02 . 1 . . . . 6 VAL HB . 15641 1 34 . 1 1 6 6 VAL HG11 H 1 0.93 0.02 . 1 . . . . 6 VAL HG1 . 15641 1 35 . 1 1 6 6 VAL HG12 H 1 0.93 0.02 . 1 . . . . 6 VAL HG1 . 15641 1 36 . 1 1 6 6 VAL HG13 H 1 0.93 0.02 . 1 . . . . 6 VAL HG1 . 15641 1 37 . 1 1 6 6 VAL HG21 H 1 0.93 0.02 . 1 . . . . 6 VAL HG2 . 15641 1 38 . 1 1 6 6 VAL HG22 H 1 0.93 0.02 . 1 . . . . 6 VAL HG2 . 15641 1 39 . 1 1 6 6 VAL HG23 H 1 0.93 0.02 . 1 . . . . 6 VAL HG2 . 15641 1 40 . 1 1 7 7 LEU H H 1 8.41 0.02 . 1 . . . . 7 LEU H . 15641 1 41 . 1 1 7 7 LEU HA H 1 4.41 0.02 . 1 . . . . 7 LEU HA . 15641 1 42 . 1 1 7 7 LEU HB2 H 1 1.63 0.02 . 4 . . . . 7 LEU HB2 . 15641 1 43 . 1 1 7 7 LEU HB3 H 1 1.63 0.02 . 4 . . . . 7 LEU HB3 . 15641 1 44 . 1 1 7 7 LEU HD11 H 1 0.83 0.02 . 2 . . . . 7 LEU HD1 . 15641 1 45 . 1 1 7 7 LEU HD12 H 1 0.83 0.02 . 2 . . . . 7 LEU HD1 . 15641 1 46 . 1 1 7 7 LEU HD13 H 1 0.83 0.02 . 2 . . . . 7 LEU HD1 . 15641 1 47 . 1 1 7 7 LEU HD21 H 1 0.9 0.02 . 2 . . . . 7 LEU HD2 . 15641 1 48 . 1 1 7 7 LEU HD22 H 1 0.9 0.02 . 2 . . . . 7 LEU HD2 . 15641 1 49 . 1 1 7 7 LEU HD23 H 1 0.9 0.02 . 2 . . . . 7 LEU HD2 . 15641 1 50 . 1 1 7 7 LEU HG H 1 1.58 0.02 . 4 . . . . 7 LEU HG . 15641 1 51 . 1 1 8 8 THR H H 1 8.15 0.02 . 1 . . . . 8 THR H . 15641 1 52 . 1 1 8 8 THR HA H 1 4.29 0.02 . 1 . . . . 8 THR HA . 15641 1 53 . 1 1 8 8 THR HB H 1 4.21 0.02 . 1 . . . . 8 THR HB . 15641 1 54 . 1 1 8 8 THR HG21 H 1 1.2 0.02 . 1 . . . . 8 THR HG2 . 15641 1 55 . 1 1 8 8 THR HG22 H 1 1.2 0.02 . 1 . . . . 8 THR HG2 . 15641 1 56 . 1 1 8 8 THR HG23 H 1 1.2 0.02 . 1 . . . . 8 THR HG2 . 15641 1 57 . 1 1 9 9 ALA H H 1 8.43 0.02 . 1 . . . . 9 ALA H . 15641 1 58 . 1 1 9 9 ALA HA H 1 4.3 0.02 . 1 . . . . 9 ALA HA . 15641 1 59 . 1 1 9 9 ALA HB1 H 1 1.38 0.02 . 1 . . . . 9 ALA HB . 15641 1 60 . 1 1 9 9 ALA HB2 H 1 1.38 0.02 . 1 . . . . 9 ALA HB . 15641 1 61 . 1 1 9 9 ALA HB3 H 1 1.38 0.02 . 1 . . . . 9 ALA HB . 15641 1 62 . 1 1 10 10 GLY H H 1 8.46 0.02 . 1 . . . . 10 GLY H . 15641 1 63 . 1 1 10 10 GLY HA2 H 1 3.9 0.02 . 2 . . . . 10 GLY HA2 . 15641 1 64 . 1 1 10 10 GLY HA3 H 1 3.93 0.02 . 2 . . . . 10 GLY HA3 . 15641 1 65 . 1 1 11 11 TYR H H 1 8.23 0.02 . 1 . . . . 11 TYR H . 15641 1 66 . 1 1 11 11 TYR HA H 1 4.51 0.02 . 1 . . . . 11 TYR HA . 15641 1 67 . 1 1 11 11 TYR HB2 H 1 3.01 0.02 . 2 . . . . 11 TYR HB2 . 15641 1 68 . 1 1 11 11 TYR HB3 H 1 3.06 0.02 . 2 . . . . 11 TYR HB3 . 15641 1 69 . 1 1 11 11 TYR HD1 H 1 7.12 0.02 . 1 . . . . 11 TYR HD1 . 15641 1 70 . 1 1 11 11 TYR HD2 H 1 7.12 0.02 . 1 . . . . 11 TYR HD2 . 15641 1 71 . 1 1 11 11 TYR HE1 H 1 6.83 0.02 . 1 . . . . 11 TYR HE1 . 15641 1 72 . 1 1 11 11 TYR HE2 H 1 6.83 0.02 . 1 . . . . 11 TYR HE2 . 15641 1 73 . 1 1 12 12 GLY H H 1 8.57 0.02 . 1 . . . . 12 GLY H . 15641 1 74 . 1 1 12 12 GLY HA2 H 1 3.84 0.02 . 2 . . . . 12 GLY HA2 . 15641 1 75 . 1 1 12 12 GLY HA3 H 1 3.97 0.02 . 2 . . . . 12 GLY HA3 . 15641 1 76 . 1 1 13 13 SER H H 1 8.28 0.02 . 1 . . . . 13 SER H . 15641 1 77 . 1 1 13 13 SER HA H 1 4.47 0.02 . 1 . . . . 13 SER HA . 15641 1 78 . 1 1 13 13 SER HB2 H 1 3.86 0.02 . 2 . . . . 13 SER HB2 . 15641 1 79 . 1 1 13 13 SER HB3 H 1 3.92 0.02 . 2 . . . . 13 SER HB3 . 15641 1 80 . 1 1 14 14 SER H H 1 8.5 0.02 . 1 . . . . 14 SER H . 15641 1 81 . 1 1 14 14 SER HA H 1 4.46 0.02 . 1 . . . . 14 SER HA . 15641 1 82 . 1 1 15 15 LEU H H 1 8.31 0.02 . 1 . . . . 15 LEU H . 15641 1 83 . 1 1 15 15 LEU HA H 1 4.34 0.02 . 1 . . . . 15 LEU HA . 15641 1 84 . 1 1 15 15 LEU HB2 H 1 1.65 0.02 . 4 . . . . 15 LEU HB2 . 15641 1 85 . 1 1 15 15 LEU HB3 H 1 1.65 0.02 . 4 . . . . 15 LEU HB3 . 15641 1 86 . 1 1 15 15 LEU HD11 H 1 0.83 0.02 . 2 . . . . 15 LEU HD1 . 15641 1 87 . 1 1 15 15 LEU HD12 H 1 0.83 0.02 . 2 . . . . 15 LEU HD1 . 15641 1 88 . 1 1 15 15 LEU HD13 H 1 0.83 0.02 . 2 . . . . 15 LEU HD1 . 15641 1 89 . 1 1 15 15 LEU HD21 H 1 0.9 0.02 . 2 . . . . 15 LEU HD2 . 15641 1 90 . 1 1 15 15 LEU HD22 H 1 0.9 0.02 . 2 . . . . 15 LEU HD2 . 15641 1 91 . 1 1 15 15 LEU HD23 H 1 0.9 0.02 . 2 . . . . 15 LEU HD2 . 15641 1 92 . 1 1 15 15 LEU HG H 1 1.58 0.02 . 4 . . . . 15 LEU HG . 15641 1 93 . 1 1 16 16 ILE H H 1 8.16 0.02 . 1 . . . . 16 ILE H . 15641 1 94 . 1 1 16 16 ILE HA H 1 4.17 0.02 . 1 . . . . 16 ILE HA . 15641 1 95 . 1 1 16 16 ILE HB H 1 1.88 0.02 . 1 . . . . 16 ILE HB . 15641 1 96 . 1 1 16 16 ILE HD11 H 1 0.83 0.02 . 4 . . . . 16 ILE HD1 . 15641 1 97 . 1 1 16 16 ILE HD12 H 1 0.83 0.02 . 4 . . . . 16 ILE HD1 . 15641 1 98 . 1 1 16 16 ILE HD13 H 1 0.83 0.02 . 4 . . . . 16 ILE HD1 . 15641 1 99 . 1 1 16 16 ILE HG12 H 1 1.18 0.02 . 2 . . . . 16 ILE HG12 . 15641 1 100 . 1 1 16 16 ILE HG13 H 1 1.46 0.02 . 2 . . . . 16 ILE HG13 . 15641 1 101 . 1 1 16 16 ILE HG21 H 1 0.9 0.02 . 4 . . . . 16 ILE HG2 . 15641 1 102 . 1 1 16 16 ILE HG22 H 1 0.9 0.02 . 4 . . . . 16 ILE HG2 . 15641 1 103 . 1 1 16 16 ILE HG23 H 1 0.9 0.02 . 4 . . . . 16 ILE HG2 . 15641 1 104 . 1 1 17 17 SER H H 1 8.44 0.02 . 1 . . . . 17 SER H . 15641 1 105 . 1 1 17 17 SER HA H 1 4.41 0.02 . 1 . . . . 17 SER HA . 15641 1 106 . 1 1 17 17 SER HB2 H 1 3.87 0.02 . 1 . . . . 17 SER HB2 . 15641 1 107 . 1 1 17 17 SER HB3 H 1 3.87 0.02 . 1 . . . . 17 SER HB3 . 15641 1 108 . 1 1 18 18 GLY H H 1 8.49 0.02 . 1 . . . . 18 GLY H . 15641 1 109 . 1 1 18 18 GLY HA2 H 1 3.98 0.02 . 1 . . . . 18 GLY HA2 . 15641 1 110 . 1 1 18 18 GLY HA3 H 1 3.98 0.02 . 1 . . . . 18 GLY HA3 . 15641 1 111 . 1 1 19 19 ARG H H 1 8.19 0.02 . 1 . . . . 19 ARG H . 15641 1 112 . 1 1 19 19 ARG HA H 1 4.34 0.02 . 1 . . . . 19 ARG HA . 15641 1 113 . 1 1 19 19 ARG HB2 H 1 1.76 0.02 . 2 . . . . 19 ARG HB2 . 15641 1 114 . 1 1 19 19 ARG HB3 H 1 1.84 0.02 . 2 . . . . 19 ARG HB3 . 15641 1 115 . 1 1 19 19 ARG HD2 H 1 3.19 0.02 . 1 . . . . 19 ARG HD2 . 15641 1 116 . 1 1 19 19 ARG HD3 H 1 3.19 0.02 . 1 . . . . 19 ARG HD3 . 15641 1 117 . 1 1 19 19 ARG HE H 1 7.24 0.02 . 1 . . . . 19 ARG HE . 15641 1 118 . 1 1 19 19 ARG HG2 H 1 1.63 0.02 . 1 . . . . 19 ARG HG2 . 15641 1 119 . 1 1 19 19 ARG HG3 H 1 1.63 0.02 . 1 . . . . 19 ARG HG3 . 15641 1 120 . 1 1 20 20 ARG H H 1 8.61 0.02 . 1 . . . . 20 ARG H . 15641 1 121 . 1 1 20 20 ARG HA H 1 4.38 0.02 . 1 . . . . 20 ARG HA . 15641 1 122 . 1 1 20 20 ARG HB2 H 1 1.79 0.02 . 2 . . . . 20 ARG HB2 . 15641 1 123 . 1 1 20 20 ARG HB3 H 1 1.88 0.02 . 2 . . . . 20 ARG HB3 . 15641 1 124 . 1 1 20 20 ARG HD2 H 1 3.2 0.02 . 1 . . . . 20 ARG HD2 . 15641 1 125 . 1 1 20 20 ARG HD3 H 1 3.2 0.02 . 1 . . . . 20 ARG HD3 . 15641 1 126 . 1 1 20 20 ARG HE H 1 7.24 0.02 . 1 . . . . 20 ARG HE . 15641 1 127 . 1 1 20 20 ARG HG2 H 1 1.67 0.02 . 1 . . . . 20 ARG HG2 . 15641 1 128 . 1 1 20 20 ARG HG3 H 1 1.67 0.02 . 1 . . . . 20 ARG HG3 . 15641 1 129 . 1 1 21 21 SER H H 1 8.56 0.02 . 1 . . . . 21 SER H . 15641 1 130 . 1 1 21 21 SER HA H 1 4.47 0.02 . 1 . . . . 21 SER HA . 15641 1 131 . 1 1 22 22 SER H H 1 8.48 0.02 . 1 . . . . 22 SER H . 15641 1 132 . 1 1 22 22 SER HA H 1 4.5 0.02 . 1 . . . . 22 SER HA . 15641 1 133 . 1 1 22 22 SER HB2 H 1 3.88 0.02 . 1 . . . . 22 SER HB2 . 15641 1 134 . 1 1 22 22 SER HB3 H 1 3.88 0.02 . 1 . . . . 22 SER HB3 . 15641 1 135 . 1 1 23 23 LEU H H 1 8.48 0.02 . 1 . . . . 23 LEU H . 15641 1 136 . 1 1 23 23 LEU HA H 1 4.42 0.02 . 1 . . . . 23 LEU HA . 15641 1 137 . 1 1 23 23 LEU HB2 H 1 1.66 0.02 . 1 . . . . 23 LEU HB2 . 15641 1 138 . 1 1 23 23 LEU HB3 H 1 1.66 0.02 . 1 . . . . 23 LEU HB3 . 15641 1 139 . 1 1 23 23 LEU HD11 H 1 0.87 0.02 . 2 . . . . 23 LEU HD1 . 15641 1 140 . 1 1 23 23 LEU HD12 H 1 0.87 0.02 . 2 . . . . 23 LEU HD1 . 15641 1 141 . 1 1 23 23 LEU HD13 H 1 0.87 0.02 . 2 . . . . 23 LEU HD1 . 15641 1 142 . 1 1 23 23 LEU HD21 H 1 0.94 0.02 . 2 . . . . 23 LEU HD2 . 15641 1 143 . 1 1 23 23 LEU HD22 H 1 0.94 0.02 . 2 . . . . 23 LEU HD2 . 15641 1 144 . 1 1 23 23 LEU HD23 H 1 0.94 0.02 . 2 . . . . 23 LEU HD2 . 15641 1 145 . 1 1 23 23 LEU HG H 1 1.66 0.02 . 1 . . . . 23 LEU HG . 15641 1 146 . 1 1 24 24 THR H H 1 7.82 0.02 . 1 . . . . 24 THR H . 15641 1 147 . 1 1 24 24 THR HA H 1 4.26 0.02 . 1 . . . . 24 THR HA . 15641 1 148 . 1 1 24 24 THR HB H 1 4.19 0.02 . 1 . . . . 24 THR HB . 15641 1 149 . 1 1 24 24 THR HG21 H 1 1.15 0.02 . 1 . . . . 24 THR HG2 . 15641 1 150 . 1 1 24 24 THR HG22 H 1 1.15 0.02 . 1 . . . . 24 THR HG2 . 15641 1 151 . 1 1 24 24 THR HG23 H 1 1.15 0.02 . 1 . . . . 24 THR HG2 . 15641 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 42 15641 1 1 43 15641 1 1 50 15641 1 2 84 15641 1 2 85 15641 1 2 92 15641 1 3 96 15641 1 3 97 15641 1 3 98 15641 1 3 101 15641 1 3 102 15641 1 3 103 15641 1 stop_ save_