################################### # 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 11580 _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' 1 $sample_1 anisotropic 11580 1 2 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 11580 1 3 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 11580 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 TRP CA C 13 52.112 . . 1 . . . A 2 TRP CA . 11580 1 2 . 1 1 2 2 TRP H H 1 8.468 . . 1 . . . A 2 TRP H . 11580 1 3 . 1 1 2 2 TRP HA H 1 4.690 . . 1 . . . A 2 TRP HA . 11580 1 4 . 1 1 2 2 TRP HD1 H 1 7.323 . . 1 . . . A 2 TRP HD1 . 11580 1 5 . 1 1 2 2 TRP HE1 H 1 10.503 . . 1 . . . A 2 TRP HE1 . 11580 1 6 . 1 1 2 2 TRP HE3 H 1 7.547 . . 1 . . . A 2 TRP HE3 . 11580 1 7 . 1 1 2 2 TRP HB2 H 1 3.239 . . 2 . . . A 2 TRP HB2 . 11580 1 8 . 1 1 2 2 TRP HB3 H 1 3.239 . . 2 . . . A 2 TRP HB3 . 11580 1 9 . 1 1 3 3 LYS CA C 13 50.648 . . 1 . . . A 3 LYS CA . 11580 1 10 . 1 1 3 3 LYS H H 1 8.153 . . 1 . . . A 3 LYS H . 11580 1 11 . 1 1 3 3 LYS HA H 1 4.314 . . 1 . . . A 3 LYS HA . 11580 1 12 . 1 1 3 3 LYS HB2 H 1 1.738 . . 2 . . . A 3 LYS HB2 . 11580 1 13 . 1 1 3 3 LYS HB3 H 1 1.636 . . 2 . . . A 3 LYS HB3 . 11580 1 14 . 1 1 3 3 LYS HG2 H 1 1.295 . . 2 . . . A 3 LYS HG2 . 11580 1 15 . 1 1 3 3 LYS HG3 H 1 1.295 . . 2 . . . A 3 LYS HG3 . 11580 1 16 . 1 1 4 4 THR CA C 13 63.744 . . 1 . . . A 4 THR CA . 11580 1 17 . 1 1 4 4 THR H H 1 7.971 . . 1 . . . A 4 THR H . 11580 1 18 . 1 1 4 4 THR HA H 1 4.138 . . 1 . . . A 4 THR HA . 11580 1 19 . 1 1 4 4 THR HB H 1 3.666 . . 1 . . . A 4 THR HB . 11580 1 20 . 1 1 4 4 THR HG21 H 1 1.257 . . 1 . . . A 4 THR HG21 . 11580 1 21 . 1 1 4 4 THR HG22 H 1 1.257 . . 1 . . . A 4 THR HG22 . 11580 1 22 . 1 1 4 4 THR HG23 H 1 1.257 . . 1 . . . A 4 THR HG23 . 11580 1 23 . 1 1 5 5 PRO HB3 H 1 2.240 . . 2 . . . A 5 PRO HB3 . 11580 1 24 . 1 1 5 5 PRO HB2 H 1 1.923 . . 2 . . . A 5 PRO HB2 . 11580 1 25 . 1 1 6 6 THR CA C 13 64.364 . . 1 . . . A 6 THR CA . 11580 1 26 . 1 1 6 6 THR H H 1 7.920 . . 1 . . . A 6 THR H . 11580 1 27 . 1 1 6 6 THR HA H 1 4.267 . . 1 . . . A 6 THR HA . 11580 1 28 . 1 1 6 6 THR HG21 H 1 1.230 . . 1 . . . A 6 THR HG21 . 11580 1 29 . 1 1 6 6 THR HG22 H 1 1.230 . . 1 . . . A 6 THR HG22 . 11580 1 30 . 1 1 6 6 THR HG23 H 1 1.230 . . 1 . . . A 6 THR HG23 . 11580 1 31 . 1 1 7 7 LEU CA C 13 57.068 . . 1 . . . A 7 LEU CA . 11580 1 32 . 1 1 7 7 LEU H H 1 8.351 . . 1 . . . A 7 LEU H . 11580 1 33 . 1 1 7 7 LEU HA H 1 4.312 . . 1 . . . A 7 LEU HA . 11580 1 34 . 1 1 7 7 LEU HG H 1 1.643 . . 1 . . . A 7 LEU HG . 11580 1 35 . 1 1 7 7 LEU HB2 H 1 1.763 . . 2 . . . A 7 LEU HB2 . 11580 1 36 . 1 1 7 7 LEU HB3 H 1 1.763 . . 2 . . . A 7 LEU HB3 . 11580 1 37 . 1 1 7 7 LEU HD11 H 1 1.233 . . 2 . . . A 7 LEU HD11 . 11580 1 38 . 1 1 7 7 LEU HD12 H 1 1.233 . . 2 . . . A 7 LEU HD12 . 11580 1 39 . 1 1 7 7 LEU HD13 H 1 1.233 . . 2 . . . A 7 LEU HD13 . 11580 1 40 . 1 1 7 7 LEU HD21 H 1 0.919 . . 2 . . . A 7 LEU HD21 . 11580 1 41 . 1 1 7 7 LEU HD22 H 1 0.919 . . 2 . . . A 7 LEU HD22 . 11580 1 42 . 1 1 7 7 LEU HD23 H 1 0.919 . . 2 . . . A 7 LEU HD23 . 11580 1 43 . 1 1 8 8 LYS CA C 13 52.648 . . 1 . . . A 8 LYS CA . 11580 1 44 . 1 1 8 8 LYS H H 1 8.071 . . 1 . . . A 8 LYS H . 11580 1 45 . 1 1 8 8 LYS HA H 1 4.075 . . 1 . . . A 8 LYS HA . 11580 1 46 . 1 1 8 8 LYS HB2 H 1 1.701 . . 2 . . . A 8 LYS HB2 . 11580 1 47 . 1 1 8 8 LYS HB3 H 1 1.701 . . 2 . . . A 8 LYS HB3 . 11580 1 48 . 1 1 8 8 LYS HG2 H 1 1.239 . . 2 . . . A 8 LYS HG2 . 11580 1 49 . 1 1 8 8 LYS HG3 H 1 1.239 . . 2 . . . A 8 LYS HG3 . 11580 1 50 . 1 1 9 9 TYR CA C 13 50.633 . . 1 . . . A 9 TYR CA . 11580 1 51 . 1 1 9 9 TYR H H 1 7.716 . . 1 . . . A 9 TYR H . 11580 1 52 . 1 1 9 9 TYR HA H 1 4.285 . . 1 . . . A 9 TYR HA . 11580 1 53 . 1 1 9 9 TYR HB2 H 1 2.787 . . 2 . . . A 9 TYR HB2 . 11580 1 54 . 1 1 9 9 TYR HB3 H 1 2.787 . . 2 . . . A 9 TYR HB3 . 11580 1 55 . 1 1 9 9 TYR HD2 H 1 6.780 . . 1 . . . A 9 TYR HD2 . 11580 1 56 . 1 1 9 9 TYR HD1 H 1 6.780 . . 1 . . . A 9 TYR HD1 . 11580 1 57 . 1 1 9 9 TYR HE2 H 1 6.718 . . 1 . . . A 9 TYR HE2 . 11580 1 58 . 1 1 9 9 TYR HE1 H 1 6.718 . . 1 . . . A 9 TYR HE1 . 11580 1 59 . 1 1 10 10 PHE CA C 13 53.095 . . 1 . . . A 10 PHE CA . 11580 1 60 . 1 1 10 10 PHE H H 1 7.812 . . 1 . . . A 10 PHE H . 11580 1 61 . 1 1 10 10 PHE HA H 1 4.480 . . 1 . . . A 10 PHE HA . 11580 1 62 . 1 1 10 10 PHE HB2 H 1 3.353 . . 2 . . . A 10 PHE HB2 . 11580 1 63 . 1 1 10 10 PHE HB3 H 1 3.039 . . 2 . . . A 10 PHE HB3 . 11580 1 64 . 1 1 10 10 PHE HD2 H 1 7.261 . . 1 . . . A 10 PHE HD2 . 11580 1 65 . 1 1 10 10 PHE HD1 H 1 7.261 . . 1 . . . A 10 PHE HD1 . 11580 1 66 . 1 1 10 10 PHE HE2 H 1 7.217 . . 1 . . . A 10 PHE HE2 . 11580 1 67 . 1 1 10 10 PHE HE1 H 1 7.217 . . 1 . . . A 10 PHE HE1 . 11580 1 68 . 1 1 11 11 GLY CA C 13 40.972 . . 1 . . . A 11 GLY CA . 11580 1 69 . 1 1 11 11 GLY H H 1 7.923 . . 1 . . . A 11 GLY H . 11580 1 70 . 1 1 11 11 GLY HA2 H 1 3.903 . . 2 . . . A 11 GLY HA2 . 11580 1 71 . 1 1 11 11 GLY HA3 H 1 3.903 . . 2 . . . A 11 GLY HA3 . 11580 1 72 . 1 1 12 12 GLY CA C 13 39.805 . . 1 . . . A 12 GLY CA . 11580 1 73 . 1 1 12 12 GLY H H 1 8.083 . . 1 . . . A 12 GLY H . 11580 1 74 . 1 1 12 12 GLY HA2 H 1 3.937 . . 2 . . . A 12 GLY HA2 . 11580 1 75 . 1 1 12 12 GLY HA3 H 1 3.782 . . 2 . . . A 12 GLY HA3 . 11580 1 76 . 1 1 13 13 PHE CA C 13 52.307 . . 1 . . . A 13 PHE CA . 11580 1 77 . 1 1 13 13 PHE H H 1 7.653 . . 1 . . . A 13 PHE H . 11580 1 78 . 1 1 13 13 PHE HA H 1 4.423 . . 1 . . . A 13 PHE HA . 11580 1 79 . 1 1 13 13 PHE HB2 H 1 2.870 . . 2 . . . A 13 PHE HB2 . 11580 1 80 . 1 1 13 13 PHE HB3 H 1 2.720 . . 2 . . . A 13 PHE HB3 . 11580 1 81 . 1 1 13 13 PHE HD1 H 1 7.031 . . 1 . . . A 13 PHE HD1 . 11580 1 82 . 1 1 13 13 PHE HD2 H 1 7.031 . . 1 . . . A 13 PHE HD2 . 11580 1 83 . 1 1 13 13 PHE HE1 H 1 7.077 . . 1 . . . A 13 PHE HE1 . 11580 1 84 . 1 1 13 13 PHE HE2 H 1 7.077 . . 1 . . . A 13 PHE HE2 . 11580 1 85 . 1 1 14 14 ASN CA C 13 46.689 . . 1 . . . A 14 ASN CA . 11580 1 86 . 1 1 14 14 ASN H H 1 8.247 . . 1 . . . A 14 ASN H . 11580 1 87 . 1 1 14 14 ASN HA H 1 4.753 . . 1 . . . A 14 ASN HA . 11580 1 88 . 1 1 14 14 ASN HB2 H 1 2.879 . . 2 . . . A 14 ASN HB2 . 11580 1 89 . 1 1 14 14 ASN HB3 H 1 2.686 . . 2 . . . A 14 ASN HB3 . 11580 1 90 . 1 1 14 14 ASN HD22 H 1 7.563 . . 2 . . . A 14 ASN HD22 . 11580 1 91 . 1 1 14 14 ASN HD21 H 1 6.859 . . 2 . . . A 14 ASN HD21 . 11580 1 92 . 1 1 15 15 PHE CA C 13 54.171 . . 1 . . . A 15 PHE CA . 11580 1 93 . 1 1 15 15 PHE H H 1 8.556 . . 1 . . . A 15 PHE H . 11580 1 94 . 1 1 15 15 PHE HA H 1 4.256 . . 1 . . . A 15 PHE HA . 11580 1 95 . 1 1 15 15 PHE HB2 H 1 3.109 . . 2 . . . A 15 PHE HB2 . 11580 1 96 . 1 1 15 15 PHE HB3 H 1 3.109 . . 2 . . . A 15 PHE HB3 . 11580 1 97 . 1 1 15 15 PHE HD1 H 1 7.270 . . 1 . . . A 15 PHE HD1 . 11580 1 98 . 1 1 15 15 PHE HD2 H 1 7.270 . . 1 . . . A 15 PHE HD2 . 11580 1 99 . 1 1 15 15 PHE HE1 H 1 7.080 . . 1 . . . A 15 PHE HE1 . 11580 1 100 . 1 1 15 15 PHE HE2 H 1 7.080 . . 1 . . . A 15 PHE HE2 . 11580 1 101 . 1 1 16 16 SER CA C 13 56.216 . . 1 . . . A 16 SER CA . 11580 1 102 . 1 1 16 16 SER H H 1 8.527 . . 1 . . . A 16 SER H . 11580 1 103 . 1 1 16 16 SER HA H 1 4.116 . . 1 . . . A 16 SER HA . 11580 1 104 . 1 1 16 16 SER HB2 H 1 3.936 . . 2 . . . A 16 SER HB2 . 11580 1 105 . 1 1 16 16 SER HB3 H 1 3.936 . . 2 . . . A 16 SER HB3 . 11580 1 106 . 1 1 17 17 GLN CA C 13 52.022 . . 1 . . . A 17 GLN CA . 11580 1 107 . 1 1 17 17 GLN H H 1 7.769 . . 1 . . . A 17 GLN H . 11580 1 108 . 1 1 17 17 GLN HA H 1 4.170 . . 1 . . . A 17 GLN HA . 11580 1 109 . 1 1 17 17 GLN HB2 H 1 2.338 . . 2 . . . A 17 GLN HB2 . 11580 1 110 . 1 1 17 17 GLN HB3 H 1 2.067 . . 2 . . . A 17 GLN HB3 . 11580 1 111 . 1 1 17 17 GLN HE22 H 1 7.428 . . 2 . . . A 17 GLN HE22 . 11580 1 112 . 1 1 17 17 GLN HE21 H 1 6.755 . . 2 . . . A 17 GLN HE21 . 11580 1 113 . 1 1 18 18 ILE CA C 13 57.518 . . 1 . . . A 18 ILE CA . 11580 1 114 . 1 1 18 18 ILE H H 1 7.559 . . 1 . . . A 18 ILE H . 11580 1 115 . 1 1 18 18 ILE HA H 1 4.012 . . 1 . . . A 18 ILE HA . 11580 1 116 . 1 1 18 18 ILE HB H 1 1.909 . . 1 . . . A 18 ILE HB . 11580 1 117 . 1 1 18 18 ILE HG12 H 1 1.633 . . 2 . . . A 18 ILE HG12 . 11580 1 118 . 1 1 18 18 ILE HG13 H 1 1.273 . . 2 . . . A 18 ILE HG13 . 11580 1 119 . 1 1 18 18 ILE HD11 H 1 0.888 . . 1 . . . A 18 ILE HD11 . 11580 1 120 . 1 1 18 18 ILE HD12 H 1 0.888 . . 1 . . . A 18 ILE HD12 . 11580 1 121 . 1 1 18 18 ILE HD13 H 1 0.888 . . 1 . . . A 18 ILE HD13 . 11580 1 122 . 1 1 18 18 ILE HG21 H 1 0.937 . . 1 . . . A 18 ILE HG21 . 11580 1 123 . 1 1 18 18 ILE HG22 H 1 0.937 . . 1 . . . A 18 ILE HG22 . 11580 1 124 . 1 1 18 18 ILE HG23 H 1 0.937 . . 1 . . . A 18 ILE HG23 . 11580 1 125 . 1 1 19 19 LEU CA C 13 55.413 . . 1 . . . A 19 LEU CA . 11580 1 126 . 1 1 19 19 LEU H H 1 7.557 . . 1 . . . A 19 LEU H . 11580 1 127 . 1 1 19 19 LEU HA H 1 4.248 . . 1 . . . A 19 LEU HA . 11580 1 128 . 1 1 19 19 LEU HG H 1 1.607 . . 1 . . . A 19 LEU HG . 11580 1 129 . 1 1 19 19 LEU HB2 H 1 1.700 . . 2 . . . A 19 LEU HB2 . 11580 1 130 . 1 1 19 19 LEU HB3 H 1 1.700 . . 2 . . . A 19 LEU HB3 . 11580 1 131 . 1 1 19 19 LEU HD11 H 1 0.873 . . 2 . . . A 19 LEU HD11 . 11580 1 132 . 1 1 19 19 LEU HD12 H 1 0.873 . . 2 . . . A 19 LEU HD12 . 11580 1 133 . 1 1 19 19 LEU HD13 H 1 0.873 . . 2 . . . A 19 LEU HD13 . 11580 1 134 . 1 1 19 19 LEU HD21 H 1 0.873 . . 2 . . . A 19 LEU HD21 . 11580 1 135 . 1 1 19 19 LEU HD22 H 1 0.873 . . 2 . . . A 19 LEU HD22 . 11580 1 136 . 1 1 19 19 LEU HD23 H 1 0.873 . . 2 . . . A 19 LEU HD23 . 11580 1 stop_ save_