################################### # 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_S2_shift_set _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode S2_shift_set _Assigned_chem_shift_list.Entry_ID 5376 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 '2D 1H-1H NOESY' . . . 5376 1 2 '2D 1H-1H TOCSY (15N separated)' . . . 5376 1 3 '2D 1H-15N HSQC (w/o 1H decoupling)' . . . 5376 1 4 '2D 1H-13C CT-HSQC (w/o 1H decoupling)' . . . 5376 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 3.86 . . 1 . . . . . . . . 5376 1 2 . 1 1 1 1 ILE HB H 1 1.95 . . 1 . . . . . . . . 5376 1 3 . 1 1 1 1 ILE HG12 H 1 1.47 . . 2 . . . . . . . . 5376 1 4 . 1 1 1 1 ILE HG13 H 1 1.21 . . 2 . . . . . . . . 5376 1 5 . 1 1 1 1 ILE HG21 H 1 0.99 . . 1 . . . . . . . . 5376 1 6 . 1 1 1 1 ILE HG22 H 1 0.99 . . 1 . . . . . . . . 5376 1 7 . 1 1 1 1 ILE HG23 H 1 0.99 . . 1 . . . . . . . . 5376 1 8 . 1 1 1 1 ILE HD11 H 1 0.92 . . 1 . . . . . . . . 5376 1 9 . 1 1 1 1 ILE HD12 H 1 0.92 . . 1 . . . . . . . . 5376 1 10 . 1 1 1 1 ILE HD13 H 1 0.92 . . 1 . . . . . . . . 5376 1 11 . 1 1 1 1 ILE CA C 13 60.5 . . 1 . . . . . . . . 5376 1 12 . 1 1 1 1 ILE CB C 13 39.3 . . 1 . . . . . . . . 5376 1 13 . 1 1 1 1 ILE CG1 C 13 26.7 . . 1 . . . . . . . . 5376 1 14 . 1 1 1 1 ILE CG2 C 13 16.9 . . 1 . . . . . . . . 5376 1 15 . 1 1 1 1 ILE CD1 C 13 13.3 . . 1 . . . . . . . . 5376 1 16 . 1 1 2 2 ARG HA H 1 4.32 . . 1 . . . . . . . . 5376 1 17 . 1 1 2 2 ARG HB2 H 1 1.86 . . 2 . . . . . . . . 5376 1 18 . 1 1 2 2 ARG HB3 H 1 1.79 . . 2 . . . . . . . . 5376 1 19 . 1 1 2 2 ARG HG2 H 1 1.63 . . 1 . . . . . . . . 5376 1 20 . 1 1 2 2 ARG HG3 H 1 1.63 . . 1 . . . . . . . . 5376 1 21 . 1 1 2 2 ARG HD2 H 1 3.20 . . 1 . . . . . . . . 5376 1 22 . 1 1 2 2 ARG HD3 H 1 3.20 . . 1 . . . . . . . . 5376 1 23 . 1 1 2 2 ARG CA C 13 56.4 . . 1 . . . . . . . . 5376 1 24 . 1 1 2 2 ARG CB C 13 30.4 . . 1 . . . . . . . . 5376 1 25 . 1 1 2 2 ARG CG C 13 27.2 . . 1 . . . . . . . . 5376 1 26 . 1 1 2 2 ARG CD C 13 43.3 . . 1 . . . . . . . . 5376 1 27 . 1 1 3 3 GLU H H 1 8.76 . . 1 . . . . . . . . 5376 1 28 . 1 1 3 3 GLU HA H 1 4.23 . . 1 . . . . . . . . 5376 1 29 . 1 1 3 3 GLU HB2 H 1 2.00 . . 2 . . . . . . . . 5376 1 30 . 1 1 3 3 GLU HB3 H 1 1.92 . . 2 . . . . . . . . 5376 1 31 . 1 1 3 3 GLU HG2 H 1 2.26 . . 1 . . . . . . . . 5376 1 32 . 1 1 3 3 GLU HG3 H 1 2.26 . . 1 . . . . . . . . 5376 1 33 . 1 1 3 3 GLU CA C 13 56.9 . . 1 . . . . . . . . 5376 1 34 . 1 1 3 3 GLU CB C 13 30.4 . . 1 . . . . . . . . 5376 1 35 . 1 1 3 3 GLU CG C 13 36.3 . . 1 . . . . . . . . 5376 1 36 . 1 1 3 3 GLU N N 15 123.4 . . 1 . . . . . . . . 5376 1 37 . 1 1 4 4 ASN H H 1 8.65 . . 1 . . . . . . . . 5376 1 38 . 1 1 4 4 ASN HA H 1 4.67 . . 1 . . . . . . . . 5376 1 39 . 1 1 4 4 ASN HB2 H 1 2.85 . . 2 . . . . . . . . 5376 1 40 . 1 1 4 4 ASN HB3 H 1 2.75 . . 2 . . . . . . . . 5376 1 41 . 1 1 4 4 ASN HD21 H 1 7.68 . . 2 . . . . . . . . 5376 1 42 . 1 1 4 4 ASN HD22 H 1 6.97 . . 2 . . . . . . . . 5376 1 43 . 1 1 4 4 ASN CA C 13 53.1 . . 1 . . . . . . . . 5376 1 44 . 1 1 4 4 ASN CB C 13 38.6 . . 1 . . . . . . . . 5376 1 45 . 1 1 4 4 ASN N N 15 119.7 . . 1 . . . . . . . . 5376 1 46 . 1 1 4 4 ASN ND2 N 15 113.2 . . 1 . . . . . . . . 5376 1 47 . 1 1 5 5 LEU H H 1 8.35 . . 1 . . . . . . . . 5376 1 48 . 1 1 5 5 LEU HA H 1 4.31 . . 1 . . . . . . . . 5376 1 49 . 1 1 5 5 LEU HB2 H 1 1.65 . . 2 . . . . . . . . 5376 1 50 . 1 1 5 5 LEU HB3 H 1 1.59 . . 2 . . . . . . . . 5376 1 51 . 1 1 5 5 LEU HG H 1 1.60 . . 1 . . . . . . . . 5376 1 52 . 1 1 5 5 LEU HD11 H 1 0.92 . . 1 . . . . . . . . 5376 1 53 . 1 1 5 5 LEU HD12 H 1 0.92 . . 1 . . . . . . . . 5376 1 54 . 1 1 5 5 LEU HD13 H 1 0.92 . . 1 . . . . . . . . 5376 1 55 . 1 1 5 5 LEU HD21 H 1 0.86 . . 1 . . . . . . . . 5376 1 56 . 1 1 5 5 LEU HD22 H 1 0.86 . . 1 . . . . . . . . 5376 1 57 . 1 1 5 5 LEU HD23 H 1 0.86 . . 1 . . . . . . . . 5376 1 58 . 1 1 5 5 LEU CA C 13 55.4 . . 1 . . . . . . . . 5376 1 59 . 1 1 5 5 LEU CB C 13 42.2 . . 1 . . . . . . . . 5376 1 60 . 1 1 5 5 LEU CG C 13 27.0 . . 1 . . . . . . . . 5376 1 61 . 1 1 5 5 LEU CD1 C 13 25.0 . . 1 . . . . . . . . 5376 1 62 . 1 1 5 5 LEU CD2 C 13 23.2 . . 1 . . . . . . . . 5376 1 63 . 1 1 5 5 LEU N N 15 122.9 . . 1 . . . . . . . . 5376 1 64 . 1 1 6 6 LYS H H 1 8.36 . . 1 . . . . . . . . 5376 1 65 . 1 1 6 6 LYS HA H 1 4.27 . . 1 . . . . . . . . 5376 1 66 . 1 1 6 6 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 5376 1 67 . 1 1 6 6 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 5376 1 68 . 1 1 6 6 LYS HG2 H 1 1.43 . . 2 . . . . . . . . 5376 1 69 . 1 1 6 6 LYS HG3 H 1 1.39 . . 2 . . . . . . . . 5376 1 70 . 1 1 6 6 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 5376 1 71 . 1 1 6 6 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 5376 1 72 . 1 1 6 6 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 5376 1 73 . 1 1 6 6 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 5376 1 74 . 1 1 6 6 LYS CA C 13 56.7 . . 1 . . . . . . . . 5376 1 75 . 1 1 6 6 LYS CB C 13 32.9 . . 1 . . . . . . . . 5376 1 76 . 1 1 6 6 LYS CG C 13 24.7 . . 1 . . . . . . . . 5376 1 77 . 1 1 6 6 LYS CD C 13 29.1 . . 1 . . . . . . . . 5376 1 78 . 1 1 6 6 LYS CE C 13 42.1 . . 1 . . . . . . . . 5376 1 79 . 1 1 6 6 LYS N N 15 121.8 . . 1 . . . . . . . . 5376 1 80 . 1 1 7 7 ASP H H 1 8.36 . . 1 . . . . . . . . 5376 1 81 . 1 1 7 7 ASP HA H 1 4.61 . . 1 . . . . . . . . 5376 1 82 . 1 1 7 7 ASP HB2 H 1 2.75 . . 2 . . . . . . . . 5376 1 83 . 1 1 7 7 ASP HB3 H 1 2.66 . . 2 . . . . . . . . 5376 1 84 . 1 1 7 7 ASP CA C 13 54.5 . . 1 . . . . . . . . 5376 1 85 . 1 1 7 7 ASP CB C 13 41.1 . . 1 . . . . . . . . 5376 1 86 . 1 1 7 7 ASP N N 15 121.4 . . 1 . . . . . . . . 5376 1 87 . 1 1 8 8 SER H H 1 8.31 . . 1 . . . . . . . . 5376 1 88 . 1 1 8 8 SER HA H 1 4.37 . . 1 . . . . . . . . 5376 1 89 . 1 1 8 8 SER HB2 H 1 3.93 . . 2 . . . . . . . . 5376 1 90 . 1 1 8 8 SER HB3 H 1 3.89 . . 2 . . . . . . . . 5376 1 91 . 1 1 8 8 SER CA C 13 58.9 . . 1 . . . . . . . . 5376 1 92 . 1 1 8 8 SER CB C 13 63.8 . . 1 . . . . . . . . 5376 1 93 . 1 1 8 8 SER N N 15 116.3 . . 1 . . . . . . . . 5376 1 94 . 1 1 9 9 GLY H H 1 8.53 . . 1 . . . . . . . . 5376 1 95 . 1 1 9 9 GLY HA2 H 1 3.93 . . 1 . . . . . . . . 5376 1 96 . 1 1 9 9 GLY HA3 H 1 3.93 . . 1 . . . . . . . . 5376 1 97 . 1 1 9 9 GLY CA C 13 45.4 . . 1 . . . . . . . . 5376 1 98 . 1 1 9 9 GLY N N 15 110.8 . . 1 . . . . . . . . 5376 1 99 . 1 1 10 10 LEU H H 1 7.94 . . 1 . . . . . . . . 5376 1 100 . 1 1 10 10 LEU HA H 1 4.30 . . 1 . . . . . . . . 5376 1 101 . 1 1 10 10 LEU HB2 H 1 1.50 . . 2 . . . . . . . . 5376 1 102 . 1 1 10 10 LEU HB3 H 1 1.44 . . 2 . . . . . . . . 5376 1 103 . 1 1 10 10 LEU HG H 1 1.50 . . 1 . . . . . . . . 5376 1 104 . 1 1 10 10 LEU HD11 H 1 0.88 . . 1 . . . . . . . . 5376 1 105 . 1 1 10 10 LEU HD12 H 1 0.88 . . 1 . . . . . . . . 5376 1 106 . 1 1 10 10 LEU HD13 H 1 0.88 . . 1 . . . . . . . . 5376 1 107 . 1 1 10 10 LEU HD21 H 1 0.81 . . 1 . . . . . . . . 5376 1 108 . 1 1 10 10 LEU HD22 H 1 0.81 . . 1 . . . . . . . . 5376 1 109 . 1 1 10 10 LEU HD23 H 1 0.81 . . 1 . . . . . . . . 5376 1 110 . 1 1 10 10 LEU CA C 13 55.0 . . 1 . . . . . . . . 5376 1 111 . 1 1 10 10 LEU CB C 13 42.4 . . 1 . . . . . . . . 5376 1 112 . 1 1 10 10 LEU CG C 13 26.8 . . 1 . . . . . . . . 5376 1 113 . 1 1 10 10 LEU CD1 C 13 25.0 . . 1 . . . . . . . . 5376 1 114 . 1 1 10 10 LEU CD2 C 13 23.1 . . 1 . . . . . . . . 5376 1 115 . 1 1 10 10 LEU N N 15 121.4 . . 1 . . . . . . . . 5376 1 116 . 1 1 11 11 PHE H H 1 7.71 . . 1 . . . . . . . . 5376 1 117 . 1 1 11 11 PHE HA H 1 4.43 . . 1 . . . . . . . . 5376 1 118 . 1 1 11 11 PHE HB2 H 1 3.17 . . 2 . . . . . . . . 5376 1 119 . 1 1 11 11 PHE HB3 H 1 2.94 . . 2 . . . . . . . . 5376 1 120 . 1 1 11 11 PHE HD1 H 1 7.22 . . 1 . . . . . . . . 5376 1 121 . 1 1 11 11 PHE HD2 H 1 7.22 . . 1 . . . . . . . . 5376 1 122 . 1 1 11 11 PHE HE1 H 1 7.33 . . 1 . . . . . . . . 5376 1 123 . 1 1 11 11 PHE HE2 H 1 7.33 . . 1 . . . . . . . . 5376 1 124 . 1 1 11 11 PHE HZ H 1 7.27 . . 1 . . . . . . . . 5376 1 125 . 1 1 11 11 PHE CA C 13 58.9 . . 1 . . . . . . . . 5376 1 126 . 1 1 11 11 PHE CB C 13 40.4 . . 1 . . . . . . . . 5376 1 127 . 1 1 11 11 PHE N N 15 124.9 . . 1 . . . . . . . . 5376 1 stop_ save_