################################### # 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 20119 _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 1H-1H TOCSY' . . . 20119 1 2 '2D DQF-COSY' . . . 20119 1 3 '2D 1H-1H NOESY' . . . 20119 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 $Felix . . 20119 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 2 2 GLU H H 1 8.67 0.03 . 1 . . . . 2 GLU H . 20119 1 2 . 1 1 2 2 GLU HA H 1 4.36 0.03 . 1 . . . . 2 GLU HA . 20119 1 3 . 1 1 2 2 GLU HB2 H 1 1.88 0.03 . 2 . . . . 2 GLU HB2 . 20119 1 4 . 1 1 2 2 GLU HB3 H 1 1.95 0.03 . 2 . . . . 2 GLU HB3 . 20119 1 5 . 1 1 2 2 GLU HG2 H 1 2.35 0.03 . 2 . . . . 2 GLU HG2 . 20119 1 6 . 1 1 3 3 ARG H H 1 8.14 0.03 . 1 . . . . 3 ARG H . 20119 1 7 . 1 1 3 3 ARG HA H 1 4.24 0.03 . 1 . . . . 3 ARG HA . 20119 1 8 . 1 1 3 3 ARG HB2 H 1 1.72 0.03 . 2 . . . . 3 ARG HB2 . 20119 1 9 . 1 1 3 3 ARG HB3 H 1 1.81 0.03 . 2 . . . . 3 ARG HB3 . 20119 1 10 . 1 1 3 3 ARG HD2 H 1 3.13 0.03 . 2 . . . . 3 ARG HD2 . 20119 1 11 . 1 1 3 3 ARG HE H 1 7.14 0.03 . 1 . . . . 3 ARG HE . 20119 1 12 . 1 1 3 3 ARG HG2 H 1 1.62 0.03 . 2 . . . . 3 ARG HG2 . 20119 1 13 . 1 1 3 3 ARG HH11 H 1 8.10 0.03 . 2 . . . . 3 ARG HH11 . 20119 1 14 . 1 1 4 4 TYR H H 1 8.12 0.03 . 1 . . . . 4 TYR H . 20119 1 15 . 1 1 4 4 TYR HA H 1 4.52 0.03 . 1 . . . . 4 TYR HA . 20119 1 16 . 1 1 4 4 TYR HB2 H 1 2.90 0.03 . 2 . . . . 4 TYR HB2 . 20119 1 17 . 1 1 4 4 TYR HB3 H 1 2.94 0.03 . 2 . . . . 4 TYR HB3 . 20119 1 18 . 1 1 4 4 TYR HD1 H 1 6.73 0.03 . 1 . . . . 4 TYR HD1 . 20119 1 19 . 1 1 4 4 TYR HD2 H 1 7.04 0.03 . 1 . . . . 4 TYR HD2 . 20119 1 20 . 1 1 5 5 LEU H H 1 8.03 0.03 . 1 . . . . 5 LEU H . 20119 1 21 . 1 1 5 5 LEU HA H 1 4.26 0.03 . 1 . . . . 5 LEU HA . 20119 1 22 . 1 1 5 5 LEU HB2 H 1 1.49 0.03 . 2 . . . . 5 LEU HB2 . 20119 1 23 . 1 1 5 5 LEU HB3 H 1 1.51 0.03 . 2 . . . . 5 LEU HB3 . 20119 1 24 . 1 1 5 5 LEU HD11 H 1 0.76 0.03 . 2 . . . . 5 LEU MD1 . 20119 1 25 . 1 1 5 5 LEU HD12 H 1 0.76 0.03 . 2 . . . . 5 LEU MD1 . 20119 1 26 . 1 1 5 5 LEU HD13 H 1 0.76 0.03 . 2 . . . . 5 LEU MD1 . 20119 1 27 . 1 1 5 5 LEU HD21 H 1 0.82 0.03 . 2 . . . . 5 LEU MD2 . 20119 1 28 . 1 1 5 5 LEU HD22 H 1 0.82 0.03 . 2 . . . . 5 LEU MD2 . 20119 1 29 . 1 1 5 5 LEU HD23 H 1 0.82 0.03 . 2 . . . . 5 LEU MD2 . 20119 1 30 . 1 1 6 6 GLY H H 1 7.62 0.03 . 1 . . . . 6 GLY H . 20119 1 31 . 1 1 6 6 GLY HA2 H 1 3.81 0.03 . 2 . . . . 6 GLY HA2 . 20119 1 32 . 1 1 7 7 ILE H H 1 7.75 0.03 . 1 . . . . 7 ILE H . 20119 1 33 . 1 1 7 7 ILE HA H 1 4.19 0.03 . 1 . . . . 7 ILE HA . 20119 1 34 . 1 1 7 7 ILE HB H 1 1.83 0.03 . 1 . . . . 7 ILE HB . 20119 1 35 . 1 1 7 7 ILE HG12 H 1 1.09 0.03 . 2 . . . . 7 ILE HG12 . 20119 1 36 . 1 1 7 7 ILE HG13 H 1 1.39 0.03 . 2 . . . . 7 ILE HG13 . 20119 1 37 . 1 1 7 7 ILE HG21 H 1 0.85 0.03 . 1 . . . . 7 ILE MG . 20119 1 38 . 1 1 7 7 ILE HG22 H 1 0.85 0.03 . 1 . . . . 7 ILE MG . 20119 1 39 . 1 1 7 7 ILE HG23 H 1 0.85 0.03 . 1 . . . . 7 ILE MG . 20119 1 40 . 1 1 8 8 THR H H 1 8.05 0.03 . 1 . . . . 8 THR H . 20119 1 41 . 1 1 8 8 THR HA H 1 4.28 0.03 . 1 . . . . 8 THR HA . 20119 1 42 . 1 1 8 8 THR HB H 1 4.11 0.03 . 1 . . . . 8 THR HB . 20119 1 43 . 1 1 8 8 THR HG21 H 1 1.11 0.03 . 1 . . . . 8 THR HG1 . 20119 1 44 . 1 1 8 8 THR HG22 H 1 1.11 0.03 . 1 . . . . 8 THR HG1 . 20119 1 45 . 1 1 8 8 THR HG23 H 1 1.11 0.03 . 1 . . . . 8 THR HG1 . 20119 1 46 . 1 1 9 9 ARG H H 1 8.37 0.03 . 1 . . . . 9 ARG H . 20119 1 47 . 1 1 9 9 ARG HA H 1 4.23 0.03 . 1 . . . . 9 ARG HA . 20119 1 48 . 1 1 9 9 ARG HB2 H 1 1.51 0.03 . 2 . . . . 9 ARG HB2 . 20119 1 49 . 1 1 9 9 ARG HB3 H 1 1.66 0.03 . 2 . . . . 9 ARG HB3 . 20119 1 50 . 1 1 9 9 ARG HD2 H 1 3.10 0.03 . 2 . . . . 9 ARG HD2 . 20119 1 51 . 1 1 9 9 ARG HE H 1 7.09 0.03 . 1 . . . . 9 ARG HE . 20119 1 52 . 1 1 9 9 ARG HG2 H 1 1.44 0.03 . 2 . . . . 9 ARG HG2 . 20119 1 53 . 1 1 9 9 ARG HH11 H 1 8.30 0.03 . 2 . . . . 9 ARG HH11 . 20119 1 54 . 1 1 10 10 PRO HA H 1 4.35 0.03 . 1 . . . . 10 PRO HA . 20119 1 55 . 1 1 10 10 PRO HB2 H 1 1.82 0.03 . 2 . . . . 10 PRO HB2 . 20119 1 56 . 1 1 10 10 PRO HB3 H 1 1.98 0.03 . 2 . . . . 10 PRO HB3 . 20119 1 57 . 1 1 10 10 PRO HD2 H 1 3.58 0.03 . 2 . . . . 10 PRO HD2 . 20119 1 58 . 1 1 10 10 PRO HD3 H 1 3.73 0.03 . 2 . . . . 10 PRO HD3 . 20119 1 59 . 1 1 10 10 PRO HG2 H 1 2.23 0.03 . 2 . . . . 10 PRO HG2 . 20119 1 60 . 1 1 11 11 PHE H H 1 7.93 0.03 . 1 . . . . 11 PHE H . 20119 1 61 . 1 1 11 11 PHE HA H 1 4.49 0.03 . 1 . . . . 11 PHE HA . 20119 1 62 . 1 1 11 11 PHE HB2 H 1 3.02 0.03 . 2 . . . . 11 PHE HB2 . 20119 1 63 . 1 1 11 11 PHE HB3 H 1 3.11 0.03 . 2 . . . . 11 PHE HB3 . 20119 1 64 . 1 1 11 11 PHE HE1 H 1 7.28 0.03 . 3 . . . . 11 PHE HE1 . 20119 1 65 . 1 1 11 11 PHE HE2 H 1 7.24 0.03 . 3 . . . . 11 PHE HE2 . 20119 1 66 . 1 1 11 11 PHE HZ H 1 7.19 0.03 . 1 . . . . 11 PHE HZ . 20119 1 67 . 1 1 12 12 SER H H 1 7.96 0.03 . 1 . . . . 12 SER H . 20119 1 68 . 1 1 12 12 SER HA H 1 4.28 0.03 . 1 . . . . 12 SER HA . 20119 1 69 . 1 1 12 12 SER HB2 H 1 3.81 0.03 . 2 . . . . 12 SER HB2 . 20119 1 70 . 1 1 12 12 SER HB3 H 1 3.89 0.03 . 2 . . . . 12 SER HB3 . 20119 1 71 . 1 1 13 13 ARG H H 1 8.36 0.03 . 1 . . . . 13 ARG H . 20119 1 72 . 1 1 13 13 ARG HA H 1 4.23 0.03 . 1 . . . . 13 ARG HA . 20119 1 73 . 1 1 13 13 ARG HB2 H 1 1.64 0.03 . 2 . . . . 13 ARG HB2 . 20119 1 74 . 1 1 13 13 ARG HB3 H 1 1.51 0.03 . 2 . . . . 13 ARG HB3 . 20119 1 75 . 1 1 13 13 ARG HD2 H 1 3.08 0.03 . 2 . . . . 13 ARG HD2 . 20119 1 76 . 1 1 13 13 ARG HE H 1 8.29 0.03 . 1 . . . . 13 ARG HE . 20119 1 77 . 1 1 13 13 ARG HG2 H 1 1.44 0.03 . 2 . . . . 13 ARG HG2 . 20119 1 78 . 1 1 13 13 ARG HH11 H 1 7.10 0.03 . 2 . . . . 13 ARG HH11 . 20119 1 79 . 1 1 14 14 PRO HA H 1 4.24 0.03 . 1 . . . . 14 PRO HA . 20119 1 80 . 1 1 14 14 PRO HB2 H 1 1.87 0.03 . 2 . . . . 14 PRO HB2 . 20119 1 81 . 1 1 14 14 PRO HB3 H 1 2.07 0.03 . 2 . . . . 14 PRO HB3 . 20119 1 82 . 1 1 14 14 PRO HD2 H 1 3.65 0.03 . 2 . . . . 14 PRO HD2 . 20119 1 83 . 1 1 14 14 PRO HD3 H 1 3.48 0.03 . 2 . . . . 14 PRO HD3 . 20119 1 84 . 1 1 14 14 PRO HG2 H 1 1.69 0.03 . 2 . . . . 14 PRO HG2 . 20119 1 85 . 1 1 15 15 ALA H H 1 8.23 0.03 . 1 . . . . 15 ALA H . 20119 1 86 . 1 1 15 15 ALA HA H 1 4.15 0.03 . 1 . . . . 15 ALA HA . 20119 1 87 . 1 1 15 15 ALA HB1 H 1 1.36 0.03 . 1 . . . . 15 ALA MB . 20119 1 88 . 1 1 15 15 ALA HB2 H 1 1.36 0.03 . 1 . . . . 15 ALA MB . 20119 1 89 . 1 1 15 15 ALA HB3 H 1 1.36 0.03 . 1 . . . . 15 ALA MB . 20119 1 90 . 1 1 16 16 VAL H H 1 7.90 0.03 . 1 . . . . 16 VAL H . 20119 1 91 . 1 1 16 16 VAL HA H 1 3.99 0.03 . 1 . . . . 16 VAL HA . 20119 1 92 . 1 1 16 16 VAL HB H 1 2.02 0.03 . 1 . . . . 16 VAL HB . 20119 1 93 . 1 1 16 16 VAL HG11 H 1 0.89 0.03 . 2 . . . . 16 VAL MG1 . 20119 1 94 . 1 1 16 16 VAL HG12 H 1 0.89 0.03 . 2 . . . . 16 VAL MG1 . 20119 1 95 . 1 1 16 16 VAL HG13 H 1 0.89 0.03 . 2 . . . . 16 VAL MG1 . 20119 1 96 . 1 1 17 17 ALA H H 1 8.03 0.03 . 1 . . . . 17 ALA H . 20119 1 97 . 1 1 17 17 ALA HA H 1 4.26 0.03 . 1 . . . . 17 ALA HA . 20119 1 98 . 1 1 17 17 ALA HB1 H 1 1.49 0.03 . 1 . . . . 17 ALA MB . 20119 1 99 . 1 1 17 17 ALA HB2 H 1 1.49 0.03 . 1 . . . . 17 ALA MB . 20119 1 100 . 1 1 17 17 ALA HB3 H 1 1.49 0.03 . 1 . . . . 17 ALA MB . 20119 1 101 . 1 1 18 18 SER H H 1 8.03 0.03 . 1 . . . . 18 SER H . 20119 1 102 . 1 1 18 18 SER HA H 1 4.32 0.03 . 1 . . . . 18 SER HA . 20119 1 103 . 1 1 18 18 SER HB2 H 1 3.79 0.03 . 2 . . . . 18 SER HB2 . 20119 1 104 . 1 1 18 18 SER HB3 H 1 3.85 0.03 . 2 . . . . 18 SER HB3 . 20119 1 105 . 1 1 19 19 GLN H H 1 8.16 0.03 . 1 . . . . 19 GLN H . 20119 1 106 . 1 1 19 19 GLN HA H 1 4.26 0.03 . 1 . . . . 19 GLN HA . 20119 1 107 . 1 1 19 19 GLN HB2 H 1 1.95 0.03 . 2 . . . . 19 GLN HB2 . 20119 1 108 . 1 1 19 19 GLN HB3 H 1 2.08 0.03 . 2 . . . . 19 GLN HB3 . 20119 1 109 . 1 1 19 19 GLN HE21 H 1 8.09 0.03 . 2 . . . . 19 GLN HE21 . 20119 1 110 . 1 1 19 19 GLN HE22 H 1 8.03 0.03 . 2 . . . . 19 GLN HE22 . 20119 1 111 . 1 1 19 19 GLN HG2 H 1 2.31 0.03 . 2 . . . . 19 GLN HG2 . 20119 1 112 . 1 1 20 20 ARG H H 1 8.15 0.03 . 1 . . . . 20 ARG H . 20119 1 113 . 1 1 20 20 ARG HA H 1 4.54 0.03 . 1 . . . . 20 ARG HA . 20119 1 114 . 1 1 20 20 ARG HB2 H 1 1.71 0.03 . 2 . . . . 20 ARG HB2 . 20119 1 115 . 1 1 20 20 ARG HB3 H 1 1.81 0.03 . 2 . . . . 20 ARG HB3 . 20119 1 116 . 1 1 20 20 ARG HD2 H 1 3.10 0.03 . 2 . . . . 20 ARG HD2 . 20119 1 117 . 1 1 20 20 ARG HE H 1 7.12 0.03 . 1 . . . . 20 ARG HE . 20119 1 118 . 1 1 20 20 ARG HG2 H 1 1.57 0.03 . 2 . . . . 20 ARG HG2 . 20119 1 119 . 1 1 20 20 ARG HH11 H 1 8.09 0.03 . 2 . . . . 20 ARG HH11 . 20119 1 120 . 1 1 21 21 ARG H H 1 8.14 0.03 . 1 . . . . 21 ARG H . 20119 1 121 . 1 1 21 21 ARG HA H 1 4.52 0.03 . 1 . . . . 21 ARG HA . 20119 1 122 . 1 1 21 21 ARG HB2 H 1 1.72 0.03 . 2 . . . . 21 ARG HB2 . 20119 1 123 . 1 1 21 21 ARG HB3 H 1 1.81 0.03 . 2 . . . . 21 ARG HB3 . 20119 1 124 . 1 1 21 21 ARG HD2 H 1 3.14 0.03 . 2 . . . . 21 ARG HD2 . 20119 1 125 . 1 1 21 21 ARG HE H 1 7.15 0.03 . 1 . . . . 21 ARG HE . 20119 1 126 . 1 1 21 21 ARG HG2 H 1 1.61 0.03 . 2 . . . . 21 ARG HG2 . 20119 1 127 . 1 1 21 21 ARG HH11 H 1 8.09 0.03 . 2 . . . . 21 ARG HH11 . 20119 1 128 . 1 1 22 22 ALA H H 1 8.01 0.03 . 1 . . . . 22 ALA H . 20119 1 129 . 1 1 22 22 ALA HA H 1 4.20 0.03 . 1 . . . . 22 ALA HA . 20119 1 130 . 1 1 22 22 ALA HB1 H 1 1.35 0.03 . 1 . . . . 22 ALA MB . 20119 1 131 . 1 1 22 22 ALA HB2 H 1 1.35 0.03 . 1 . . . . 22 ALA MB . 20119 1 132 . 1 1 22 22 ALA HB3 H 1 1.35 0.03 . 1 . . . . 22 ALA MB . 20119 1 133 . 1 1 23 23 MET H H 1 8.06 0.03 . 1 . . . . 23 MET H . 20119 1 134 . 1 1 23 23 MET HA H 1 4.26 0.03 . 1 . . . . 23 MET HA . 20119 1 135 . 1 1 23 23 MET HB2 H 1 1.96 0.03 . 2 . . . . 23 MET HB2 . 20119 1 136 . 1 1 23 23 MET HB3 H 1 2.07 0.03 . 2 . . . . 23 MET HB3 . 20119 1 137 . 1 1 23 23 MET HG2 H 1 2.29 0.03 . 2 . . . . 23 MET HG2 . 20119 1 stop_ save_