################################### # 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 15582 _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 3 '2D 1H-13C HSQC' . . . 15582 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 THR HA H 1 4.14 0.01 . 1 . . . . 1 T HA . 15582 1 2 . 1 1 1 1 THR HB H 1 4.51 0.01 . 1 . . . . 1 T HB . 15582 1 3 . 1 1 1 1 THR HG21 H 1 1.38 0.01 . 1 . . . . 1 T HG21 . 15582 1 4 . 1 1 1 1 THR HG22 H 1 1.38 0.01 . 1 . . . . 1 T HG22 . 15582 1 5 . 1 1 1 1 THR HG23 H 1 1.38 0.01 . 1 . . . . 1 T HG23 . 15582 1 6 . 1 1 1 1 THR CA C 13 61.07 0.01 . 1 . . . . 1 T CA . 15582 1 7 . 1 1 1 1 THR CB C 13 68.77 0.01 . 1 . . . . 1 T CB . 15582 1 8 . 1 1 1 1 THR CG2 C 13 21.49 0.01 . 1 . . . . 1 T CG2 . 15582 1 9 . 1 1 2 2 ARG H H 1 8.74 0.01 . 1 . . . . 2 R HN . 15582 1 10 . 1 1 2 2 ARG HA H 1 4.49 0.01 . 1 . . . . 2 R HA . 15582 1 11 . 1 1 2 2 ARG HB2 H 1 2.05 0.01 . 2 . . . . 2 R HB2 . 15582 1 12 . 1 1 2 2 ARG HB3 H 1 1.93 0.01 . 2 . . . . 2 R HB3 . 15582 1 13 . 1 1 2 2 ARG HD2 H 1 3.23 0.01 . 1 . . . . 2 R HD2 . 15582 1 14 . 1 1 2 2 ARG HD3 H 1 3.23 0.01 . 1 . . . . 2 R HD3 . 15582 1 15 . 1 1 2 2 ARG HE H 1 7.14 0.01 . 1 . . . . 2 R HE . 15582 1 16 . 1 1 2 2 ARG HG2 H 1 1.75 0.01 . 1 . . . . 2 R HG2 . 15582 1 17 . 1 1 2 2 ARG HG3 H 1 1.75 0.01 . 1 . . . . 2 R HG3 . 15582 1 18 . 1 1 2 2 ARG CA C 13 54.38 0.01 . 1 . . . . 2 R CA . 15582 1 19 . 1 1 2 2 ARG CB C 13 30.36 0.01 . 1 . . . . 2 R CB . 15582 1 20 . 1 1 2 2 ARG CD C 13 43.37 0.01 . 1 . . . . 2 R CD . 15582 1 21 . 1 1 2 2 ARG CG C 13 27.29 0.01 . 1 . . . . 2 R CG . 15582 1 22 . 1 1 3 3 GLY H H 1 8.27 0.01 . 1 . . . . 3 G HN . 15582 1 23 . 1 1 3 3 GLY HA2 H 1 4.06 0.01 . 1 . . . . 3 G HA2 . 15582 1 24 . 1 1 3 3 GLY HA3 H 1 4.06 0.01 . 1 . . . . 3 G HA3 . 15582 1 25 . 1 1 3 3 GLY CA C 13 46.31 0.01 . 1 . . . . 3 G CA . 15582 1 26 . 1 1 4 4 LEU H H 1 8.12 0.01 . 1 . . . . 4 L HN . 15582 1 27 . 1 1 4 4 LEU HA H 1 4.15 0.01 . 1 . . . . 4 L HA . 15582 1 28 . 1 1 4 4 LEU HB2 H 1 1.81 0.01 . 2 . . . . 4 L HB2 . 15582 1 29 . 1 1 4 4 LEU HB3 H 1 1.64 0.01 . 2 . . . . 4 L HB3 . 15582 1 30 . 1 1 4 4 LEU HD11 H 1 0.97 0.01 . 2 . . . . 4 L HD11 . 15582 1 31 . 1 1 4 4 LEU HD12 H 1 0.97 0.01 . 2 . . . . 4 L HD12 . 15582 1 32 . 1 1 4 4 LEU HD13 H 1 0.97 0.01 . 2 . . . . 4 L HD13 . 15582 1 33 . 1 1 4 4 LEU HD21 H 1 0.93 0.01 . 2 . . . . 4 L HD21 . 15582 1 34 . 1 1 4 4 LEU HD22 H 1 0.93 0.01 . 2 . . . . 4 L HD22 . 15582 1 35 . 1 1 4 4 LEU HD23 H 1 0.93 0.01 . 2 . . . . 4 L HD23 . 15582 1 36 . 1 1 4 4 LEU CA C 13 57.90 0.01 . 1 . . . . 4 L CA . 15582 1 37 . 1 1 4 4 LEU CB C 13 42.02 0.01 . 1 . . . . 4 L CB . 15582 1 38 . 1 1 4 4 LEU CD1 C 13 24.44 0.01 . 2 . . . . 4 L CD1 . 15582 1 39 . 1 1 4 4 LEU CD2 C 13 24.60 0.01 . 2 . . . . 4 L CD2 . 15582 1 40 . 1 1 5 5 LEU H H 1 8.225 0.01 . 1 . . . . 5 L HN . 15582 1 41 . 1 1 5 5 LEU HA H 1 4.055 0.01 . 1 . . . . 5 L HA . 15582 1 42 . 1 1 5 5 LEU HB2 H 1 1.748 0.01 . 2 . . . . 5 L HB2 . 15582 1 43 . 1 1 5 5 LEU HB3 H 1 1.705 0.01 . 2 . . . . 5 L HB3 . 15582 1 44 . 1 1 5 5 LEU HD11 H 1 0.982 0.01 . 2 . . . . 5 L HD11 . 15582 1 45 . 1 1 5 5 LEU HD12 H 1 0.982 0.01 . 2 . . . . 5 L HD12 . 15582 1 46 . 1 1 5 5 LEU HD13 H 1 0.982 0.01 . 2 . . . . 5 L HD13 . 15582 1 47 . 1 1 5 5 LEU HD21 H 1 0.922 0.01 . 2 . . . . 5 L HD21 . 15582 1 48 . 1 1 5 5 LEU HD22 H 1 0.922 0.01 . 2 . . . . 5 L HD22 . 15582 1 49 . 1 1 5 5 LEU HD23 H 1 0.922 0.01 . 2 . . . . 5 L HD23 . 15582 1 50 . 1 1 5 5 LEU CA C 13 58.170 0.01 . 1 . . . . 5 L CA . 15582 1 51 . 1 1 5 5 LEU CB C 13 41.046 0.01 . 1 . . . . 5 L CB . 15582 1 52 . 1 1 5 5 LEU CD1 C 13 24.361 0.01 . 2 . . . . 5 L CD1 . 15582 1 53 . 1 1 5 5 LEU CD2 C 13 24.334 0.01 . 2 . . . . 5 L CD2 . 15582 1 54 . 1 1 6 6 GLY H H 1 8.26 0.01 . 1 . . . . 6 G HN . 15582 1 55 . 1 1 6 6 GLY HA2 H 1 3.94 0.01 . 2 . . . . 6 G HA2 . 15582 1 56 . 1 1 6 6 GLY HA3 H 1 3.76 0.01 . 2 . . . . 6 G HA3 . 15582 1 57 . 1 1 6 6 GLY CA C 13 47.26 0.01 . 1 . . . . 6 G CA . 15582 1 58 . 1 1 7 7 CYS H H 1 7.88 0.01 . 1 . . . . 7 C HN . 15582 1 59 . 1 1 7 7 CYS HA H 1 4.26 0.01 . 1 . . . . 7 C HA . 15582 1 60 . 1 1 7 7 CYS HB2 H 1 3.16 0.01 . 2 . . . . 7 C HB2 . 15582 1 61 . 1 1 7 7 CYS HB3 H 1 3.06 0.01 . 2 . . . . 7 C HB3 . 15582 1 62 . 1 1 7 7 CYS CA C 13 62.40 0.01 . 1 . . . . 7 C CA . 15582 1 63 . 1 1 7 7 CYS CB C 13 26.53 0.01 . 1 . . . . 7 C CB . 15582 1 64 . 1 1 8 8 ILE H H 1 8.17 0.01 . 1 . . . . 8 I HN . 15582 1 65 . 1 1 8 8 ILE HA H 1 3.75 0.01 . 1 . . . . 8 I HA . 15582 1 66 . 1 1 8 8 ILE HB H 1 2.10 0.01 . 1 . . . . 8 I HB . 15582 1 67 . 1 1 8 8 ILE HD11 H 1 0.87 0.01 . 1 . . . . 8 I HD11 . 15582 1 68 . 1 1 8 8 ILE HD12 H 1 0.87 0.01 . 1 . . . . 8 I HD12 . 15582 1 69 . 1 1 8 8 ILE HD13 H 1 0.87 0.01 . 1 . . . . 8 I HD13 . 15582 1 70 . 1 1 8 8 ILE HG12 H 1 1.86 0.01 . 2 . . . . 8 I HG12 . 15582 1 71 . 1 1 8 8 ILE HG13 H 1 1.15 0.01 . 2 . . . . 8 I HG13 . 15582 1 72 . 1 1 8 8 ILE HG21 H 1 0.92 0.01 . 1 . . . . 8 I HG21 . 15582 1 73 . 1 1 8 8 ILE HG22 H 1 0.92 0.01 . 1 . . . . 8 I HG22 . 15582 1 74 . 1 1 8 8 ILE HG23 H 1 0.92 0.01 . 1 . . . . 8 I HG23 . 15582 1 75 . 1 1 8 8 ILE CA C 13 65.25 0.01 . 1 . . . . 8 I CA . 15582 1 76 . 1 1 8 8 ILE CB C 13 38.07 0.01 . 1 . . . . 8 I CB . 15582 1 77 . 1 1 8 8 ILE CD1 C 13 13.58 0.01 . 1 . . . . 8 I CD1 . 15582 1 78 . 1 1 8 8 ILE CG1 C 13 28.92 0.01 . 1 . . . . 8 I CG1 . 15582 1 79 . 1 1 8 8 ILE CG2 C 13 17.40 0.01 . 1 . . . . 8 I CG2 . 15582 1 80 . 1 1 9 9 ILE H H 1 8.47 0.01 . 1 . . . . 9 I HN . 15582 1 81 . 1 1 9 9 ILE HA H 1 3.67 0.01 . 1 . . . . 9 I HA . 15582 1 82 . 1 1 9 9 ILE HB H 1 2.01 0.01 . 1 . . . . 9 I HB . 15582 1 83 . 1 1 9 9 ILE HD11 H 1 0.87 0.01 . 1 . . . . 9 I HD11 . 15582 1 84 . 1 1 9 9 ILE HD12 H 1 0.87 0.01 . 1 . . . . 9 I HD12 . 15582 1 85 . 1 1 9 9 ILE HD13 H 1 0.87 0.01 . 1 . . . . 9 I HD13 . 15582 1 86 . 1 1 9 9 ILE HG12 H 1 1.75 0.01 . 2 . . . . 9 I HG12 . 15582 1 87 . 1 1 9 9 ILE HG13 H 1 1.20 0.01 . 2 . . . . 9 I HG13 . 15582 1 88 . 1 1 9 9 ILE HG21 H 1 0.94 0.01 . 1 . . . . 9 I HG21 . 15582 1 89 . 1 1 9 9 ILE HG22 H 1 0.94 0.01 . 1 . . . . 9 I HG22 . 15582 1 90 . 1 1 9 9 ILE HG23 H 1 0.94 0.01 . 1 . . . . 9 I HG23 . 15582 1 91 . 1 1 9 9 ILE CA C 13 65.46 0.01 . 1 . . . . 9 I CA . 15582 1 92 . 1 1 9 9 ILE CB C 13 37.50 0.01 . 1 . . . . 9 I CB . 15582 1 93 . 1 1 9 9 ILE CD1 C 13 12.90 0.01 . 1 . . . . 9 I CD1 . 15582 1 94 . 1 1 9 9 ILE CG1 C 13 29.34 0.01 . 1 . . . . 9 I CG1 . 15582 1 95 . 1 1 9 9 ILE CG2 C 13 17.56 0.01 . 1 . . . . 9 I CG2 . 15582 1 96 . 1 1 10 10 THR H H 1 8.39 0.01 . 1 . . . . 10 T HN . 15582 1 97 . 1 1 10 10 THR HA H 1 3.98 0.01 . 1 . . . . 10 T HA . 15582 1 98 . 1 1 10 10 THR HB H 1 4.27 0.01 . 1 . . . . 10 T HB . 15582 1 99 . 1 1 10 10 THR HG21 H 1 1.24 0.01 . 1 . . . . 10 T HG21 . 15582 1 100 . 1 1 10 10 THR HG22 H 1 1.24 0.01 . 1 . . . . 10 T HG22 . 15582 1 101 . 1 1 10 10 THR HG23 H 1 1.24 0.01 . 1 . . . . 10 T HG23 . 15582 1 102 . 1 1 10 10 THR CA C 13 66.52 0.01 . 1 . . . . 10 T CA . 15582 1 103 . 1 1 10 10 THR CB C 13 68.60 0.01 . 1 . . . . 10 T CB . 15582 1 104 . 1 1 10 10 THR CG2 C 13 21.73 0.01 . 1 . . . . 10 T CG2 . 15582 1 105 . 1 1 11 11 SER H H 1 8.01 0.01 . 1 . . . . 11 S HN . 15582 1 106 . 1 1 11 11 SER HA H 1 4.28 0.01 . 1 . . . . 11 S HA . 15582 1 107 . 1 1 11 11 SER HB2 H 1 4.08 0.01 . 2 . . . . 11 S HB2 . 15582 1 108 . 1 1 11 11 SER HB3 H 1 3.97 0.01 . 2 . . . . 11 S HB3 . 15582 1 109 . 1 1 11 11 SER CA C 13 61.85 0.01 . 1 . . . . 11 S CA . 15582 1 110 . 1 1 11 11 SER CB C 13 63.14 0.01 . 1 . . . . 11 S CB . 15582 1 111 . 1 1 12 12 LEU H H 1 8.12 0.01 . 1 . . . . 12 L HN . 15582 1 112 . 1 1 12 12 LEU HA H 1 4.30 0.01 . 1 . . . . 12 L HA . 15582 1 113 . 1 1 12 12 LEU HB2 H 1 1.91 0.01 . 2 . . . . 12 L HB2 . 15582 1 114 . 1 1 12 12 LEU HB3 H 1 1.59 0.01 . 2 . . . . 12 L HB3 . 15582 1 115 . 1 1 12 12 LEU HD11 H 1 0.89 0.01 . 1 . . . . 12 L HD11 . 15582 1 116 . 1 1 12 12 LEU HD12 H 1 0.89 0.01 . 1 . . . . 12 L HD12 . 15582 1 117 . 1 1 12 12 LEU HD13 H 1 0.89 0.01 . 1 . . . . 12 L HD13 . 15582 1 118 . 1 1 12 12 LEU HD21 H 1 0.89 0.01 . 1 . . . . 12 L HD21 . 15582 1 119 . 1 1 12 12 LEU HD22 H 1 0.89 0.01 . 1 . . . . 12 L HD22 . 15582 1 120 . 1 1 12 12 LEU HD23 H 1 0.89 0.01 . 1 . . . . 12 L HD23 . 15582 1 121 . 1 1 12 12 LEU CA C 13 56.99 0.01 . 1 . . . . 12 L CA . 15582 1 122 . 1 1 12 12 LEU CB C 13 43.04 0.01 . 1 . . . . 12 L CB . 15582 1 123 . 1 1 12 12 LEU CD1 C 13 23.11 0.01 . 2 . . . . 12 L CD1 . 15582 1 124 . 1 1 12 12 LEU CD2 C 13 25.82 0.01 . 2 . . . . 12 L CD2 . 15582 1 125 . 1 1 13 13 THR H H 1 7.98 0.01 . 1 . . . . 13 T HN . 15582 1 126 . 1 1 13 13 THR HA H 1 4.43 0.01 . 1 . . . . 13 T HA . 15582 1 127 . 1 1 13 13 THR HB H 1 4.36 0.01 . 1 . . . . 13 T HB . 15582 1 128 . 1 1 13 13 THR HG21 H 1 1.31 0.01 . 1 . . . . 13 T HG21 . 15582 1 129 . 1 1 13 13 THR HG22 H 1 1.31 0.01 . 1 . . . . 13 T HG22 . 15582 1 130 . 1 1 13 13 THR HG23 H 1 1.31 0.01 . 1 . . . . 13 T HG23 . 15582 1 131 . 1 1 13 13 THR CG2 C 13 21.52 0.01 . 1 . . . . 13 T CG2 . 15582 1 132 . 1 1 14 14 GLY H H 1 8.11 0.01 . 1 . . . . 14 G HN . 15582 1 133 . 1 1 14 14 GLY HA2 H 1 4.06 0.01 . 1 . . . . 14 G HA2 . 15582 1 134 . 1 1 14 14 GLY HA3 H 1 4.06 0.01 . 1 . . . . 14 G HA3 . 15582 1 135 . 1 1 14 14 GLY CA C 13 45.63 0.01 . 1 . . . . 14 G CA . 15582 1 136 . 1 1 15 15 ARG H H 1 7.82 0.01 . 1 . . . . 15 R HN . 15582 1 137 . 1 1 15 15 ARG HA H 1 4.39 0.01 . 1 . . . . 15 R HA . 15582 1 138 . 1 1 15 15 ARG HB2 H 1 2.00 0.01 . 2 . . . . 15 R HB2 . 15582 1 139 . 1 1 15 15 ARG HB3 H 1 1.80 0.01 . 2 . . . . 15 R HB3 . 15582 1 140 . 1 1 15 15 ARG HD2 H 1 3.20 0.01 . 1 . . . . 15 R HD2 . 15582 1 141 . 1 1 15 15 ARG HD3 H 1 3.20 0.01 . 1 . . . . 15 R HD3 . 15582 1 142 . 1 1 15 15 ARG HE H 1 7.19 0.01 . 1 . . . . 15 R HE . 15582 1 143 . 1 1 15 15 ARG HG2 H 1 1.67 0.01 . 1 . . . . 15 R HG2 . 15582 1 144 . 1 1 15 15 ARG HG3 H 1 1.67 0.01 . 1 . . . . 15 R HG3 . 15582 1 145 . 1 1 15 15 ARG CA C 13 55.26 0.01 . 1 . . . . 15 R CA . 15582 1 146 . 1 1 15 15 ARG CB C 13 30.27 0.01 . 1 . . . . 15 R CB . 15582 1 147 . 1 1 15 15 ARG CD C 13 43.37 0.01 . 1 . . . . 15 R CD . 15582 1 148 . 1 1 15 15 ARG CG C 13 27.29 0.01 . 1 . . . . 15 R CG . 15582 1 stop_ save_