################################### # 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 11582 _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 11582 1 2 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 11582 1 3 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 11582 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 GLY HA2 H 1 3.867 . . 2 . . . A 1 GLY HA2 . 11582 1 2 . 1 1 1 1 GLY HA3 H 1 3.851 . . 2 . . . A 1 GLY HA3 . 11582 1 3 . 1 1 1 1 GLY H H 1 8.814 . . 1 . . . A 1 GLY H . 11582 1 4 . 1 1 1 1 GLY CA C 13 43.085 . . 1 . . . A 1 GLY CA . 11582 1 5 . 1 1 2 2 ALA H H 1 8.816 . . 1 . . . A 2 ALA H . 11582 1 6 . 1 1 2 2 ALA HA H 1 4.277 . . 1 . . . A 2 ALA HA . 11582 1 7 . 1 1 2 2 ALA HB1 H 1 1.381 . . 1 . . . A 2 ALA HB1 . 11582 1 8 . 1 1 2 2 ALA HB2 H 1 1.381 . . 1 . . . A 2 ALA HB2 . 11582 1 9 . 1 1 2 2 ALA HB3 H 1 1.381 . . 1 . . . A 2 ALA HB3 . 11582 1 10 . 1 1 2 2 ALA CA C 13 52.796 . . 1 . . . A 2 ALA CA . 11582 1 11 . 1 1 3 3 ALA H H 1 8.528 . . 1 . . . A 3 ALA H . 11582 1 12 . 1 1 3 3 ALA HA H 1 4.224 . . 1 . . . A 3 ALA HA . 11582 1 13 . 1 1 3 3 ALA HB1 H 1 1.378 . . 1 . . . A 3 ALA HB1 . 11582 1 14 . 1 1 3 3 ALA HB2 H 1 1.378 . . 1 . . . A 3 ALA HB2 . 11582 1 15 . 1 1 3 3 ALA HB3 H 1 1.378 . . 1 . . . A 3 ALA HB3 . 11582 1 16 . 1 1 3 3 ALA CA C 13 52.851 . . 1 . . . A 3 ALA CA . 11582 1 17 . 1 1 4 4 LEU H H 1 8.031 . . 1 . . . A 4 LEU H . 11582 1 18 . 1 1 4 4 LEU HA H 1 4.277 . . 1 . . . A 4 LEU HA . 11582 1 19 . 1 1 4 4 LEU HB2 H 1 1.650 . . 2 . . . A 4 LEU HB2 . 11582 1 20 . 1 1 4 4 LEU HB3 H 1 1.650 . . 2 . . . A 4 LEU HB3 . 11582 1 21 . 1 1 4 4 LEU HG H 1 1.571 . . 1 . . . A 4 LEU HG . 11582 1 22 . 1 1 4 4 LEU HD11 H 1 0.897 . . 2 . . . A 4 LEU HD11 . 11582 1 23 . 1 1 4 4 LEU HD12 H 1 0.897 . . 2 . . . A 4 LEU HD12 . 11582 1 24 . 1 1 4 4 LEU HD13 H 1 0.897 . . 2 . . . A 4 LEU HD13 . 11582 1 25 . 1 1 4 4 LEU HD21 H 1 0.897 . . 2 . . . A 4 LEU HD21 . 11582 1 26 . 1 1 4 4 LEU HD22 H 1 0.897 . . 2 . . . A 4 LEU HD22 . 11582 1 27 . 1 1 4 4 LEU HD23 H 1 0.897 . . 2 . . . A 4 LEU HD23 . 11582 1 28 . 1 1 4 4 LEU CA C 13 55.165 . . 1 . . . A 4 LEU CA . 11582 1 29 . 1 1 5 5 GLN H H 1 8.191 . . 1 . . . A 5 GLN H . 11582 1 30 . 1 1 5 5 GLN HA H 1 4.448 . . 1 . . . A 5 GLN HA . 11582 1 31 . 1 1 5 5 GLN HB2 H 1 1.969 . . 2 . . . A 5 GLN HB2 . 11582 1 32 . 1 1 5 5 GLN HB3 H 1 2.136 . . 2 . . . A 5 GLN HB3 . 11582 1 33 . 1 1 5 5 GLN HG2 H 1 2.320 . . 2 . . . A 5 GLN HG2 . 11582 1 34 . 1 1 5 5 GLN HG3 H 1 2.320 . . 2 . . . A 5 GLN HG3 . 11582 1 35 . 1 1 5 5 GLN CA C 13 55.140 . . 1 . . . A 5 GLN CA . 11582 1 36 . 1 1 6 6 ILE H H 1 8.213 . . 1 . . . A 6 ILE H . 11582 1 37 . 1 1 6 6 ILE HA H 1 4.204 . . 1 . . . A 6 ILE HA . 11582 1 38 . 1 1 6 6 ILE HB H 1 1.964 . . 1 . . . A 6 ILE HB . 11582 1 39 . 1 1 6 6 ILE HG12 H 1 1.149 . . 2 . . . A 6 ILE HG12 . 11582 1 40 . 1 1 6 6 ILE HG13 H 1 1.149 . . 2 . . . A 6 ILE HG13 . 11582 1 41 . 1 1 6 6 ILE HG21 H 1 0.914 . . 1 . . . A 6 ILE HG21 . 11582 1 42 . 1 1 6 6 ILE HG22 H 1 0.914 . . 1 . . . A 6 ILE HG22 . 11582 1 43 . 1 1 6 6 ILE HG23 H 1 0.914 . . 1 . . . A 6 ILE HG23 . 11582 1 44 . 1 1 6 6 ILE HD11 H 1 0.862 . . 1 . . . A 6 ILE HD11 . 11582 1 45 . 1 1 6 6 ILE HD12 H 1 0.862 . . 1 . . . A 6 ILE HD12 . 11582 1 46 . 1 1 6 6 ILE HD13 H 1 0.862 . . 1 . . . A 6 ILE HD13 . 11582 1 47 . 1 1 6 6 ILE CA C 13 61.542 . . 1 . . . A 6 ILE CA . 11582 1 48 . 1 1 7 7 PRO HA H 1 3.871 . . 1 . . . A 7 PRO HA . 11582 1 49 . 1 1 7 7 PRO HB2 H 1 1.868 . . 2 . . . A 7 PRO HB2 . 11582 1 50 . 1 1 7 7 PRO HB3 H 1 2.341 . . 2 . . . A 7 PRO HB3 . 11582 1 51 . 1 1 7 7 PRO HG2 H 1 2.018 . . 2 . . . A 7 PRO HG2 . 11582 1 52 . 1 1 7 7 PRO HG3 H 1 1.973 . . 2 . . . A 7 PRO HG3 . 11582 1 53 . 1 1 7 7 PRO HD2 H 1 3.652 . . 2 . . . A 7 PRO HD2 . 11582 1 54 . 1 1 7 7 PRO HD3 H 1 3.652 . . 2 . . . A 7 PRO HD3 . 11582 1 55 . 1 1 7 7 PRO CA C 13 68.323 . . 1 . . . A 7 PRO CA . 11582 1 56 . 1 1 8 8 PHE H H 1 8.171 . . 1 . . . A 8 PHE H . 11582 1 57 . 1 1 8 8 PHE HA H 1 4.374 . . 1 . . . A 8 PHE HA . 11582 1 58 . 1 1 8 8 PHE HB2 H 1 3.132 . . 2 . . . A 8 PHE HB2 . 11582 1 59 . 1 1 8 8 PHE HB3 H 1 3.284 . . 2 . . . A 8 PHE HB3 . 11582 1 60 . 1 1 8 8 PHE HD1 H 1 7.236 . . 1 . . . A 8 PHE HD1 . 11582 1 61 . 1 1 8 8 PHE HD2 H 1 7.247 . . 1 . . . A 8 PHE HD2 . 11582 1 62 . 1 1 8 8 PHE HE1 H 1 7.310 . . 1 . . . A 8 PHE HE1 . 11582 1 63 . 1 1 8 8 PHE HE2 H 1 7.310 . . 1 . . . A 8 PHE HE2 . 11582 1 64 . 1 1 8 8 PHE HZ H 1 7.436 . . 1 . . . A 8 PHE HZ . 11582 1 65 . 1 1 8 8 PHE CA C 13 58.413 . . 1 . . . A 8 PHE CA . 11582 1 66 . 1 1 9 9 ALA H H 1 8.486 . . 1 . . . A 9 ALA H . 11582 1 67 . 1 1 9 9 ALA HA H 1 3.984 . . 1 . . . A 9 ALA HA . 11582 1 68 . 1 1 9 9 ALA HB1 H 1 1.442 . . 1 . . . A 9 ALA HB1 . 11582 1 69 . 1 1 9 9 ALA HB2 H 1 1.442 . . 1 . . . A 9 ALA HB2 . 11582 1 70 . 1 1 9 9 ALA HB3 H 1 1.442 . . 1 . . . A 9 ALA HB3 . 11582 1 71 . 1 1 9 9 ALA CA C 13 53.999 . . 1 . . . A 9 ALA CA . 11582 1 72 . 1 1 10 10 MET H H 1 7.990 . . 1 . . . A 10 MET H . 11582 1 73 . 1 1 10 10 MET HA H 1 4.149 . . 1 . . . A 10 MET HA . 11582 1 74 . 1 1 10 10 MET HB2 H 1 2.082 . . 2 . . . A 10 MET HB2 . 11582 1 75 . 1 1 10 10 MET HB3 H 1 2.033 . . 2 . . . A 10 MET HB3 . 11582 1 76 . 1 1 10 10 MET HG2 H 1 2.613 . . 2 . . . A 10 MET HG2 . 11582 1 77 . 1 1 10 10 MET HG3 H 1 2.462 . . 2 . . . A 10 MET HG3 . 11582 1 78 . 1 1 10 10 MET CA C 13 55.967 . . 1 . . . A 10 MET CA . 11582 1 79 . 1 1 11 11 GLN H H 1 7.976 . . 1 . . . A 11 GLN H . 11582 1 80 . 1 1 11 11 GLN HA H 1 4.207 . . 1 . . . A 11 GLN HA . 11582 1 81 . 1 1 11 11 GLN HB2 H 1 2.089 . . 2 . . . A 11 GLN HB2 . 11582 1 82 . 1 1 11 11 GLN HB3 H 1 1.925 . . 2 . . . A 11 GLN HB3 . 11582 1 83 . 1 1 11 11 GLN HG2 H 1 2.419 . . 2 . . . A 11 GLN HG2 . 11582 1 84 . 1 1 11 11 GLN HG3 H 1 2.256 . . 2 . . . A 11 GLN HG3 . 11582 1 85 . 1 1 11 11 GLN CA C 13 57.289 . . 1 . . . A 11 GLN CA . 11582 1 86 . 1 1 12 12 MET H H 1 7.991 . . 1 . . . A 12 MET H . 11582 1 87 . 1 1 12 12 MET HA H 1 3.988 . . 1 . . . A 12 MET HA . 11582 1 88 . 1 1 12 12 MET HB2 H 1 2.095 . . 2 . . . A 12 MET HB2 . 11582 1 89 . 1 1 12 12 MET HB3 H 1 2.095 . . 2 . . . A 12 MET HB3 . 11582 1 90 . 1 1 12 12 MET HG2 H 1 2.422 . . 2 . . . A 12 MET HG2 . 11582 1 91 . 1 1 12 12 MET HG3 H 1 2.320 . . 2 . . . A 12 MET HG3 . 11582 1 92 . 1 1 13 13 ALA H H 1 7.996 . . 1 . . . A 13 ALA H . 11582 1 93 . 1 1 13 13 ALA HA H 1 4.051 . . 1 . . . A 13 ALA HA . 11582 1 94 . 1 1 13 13 ALA HB1 H 1 1.436 . . 1 . . . A 13 ALA HB1 . 11582 1 95 . 1 1 13 13 ALA HB2 H 1 1.436 . . 1 . . . A 13 ALA HB2 . 11582 1 96 . 1 1 13 13 ALA HB3 H 1 1.436 . . 1 . . . A 13 ALA HB3 . 11582 1 97 . 1 1 13 13 ALA CA C 13 54.164 . . 1 . . . A 13 ALA CA . 11582 1 98 . 1 1 14 14 TYR H H 1 7.895 . . 1 . . . A 14 TYR H . 11582 1 99 . 1 1 14 14 TYR HA H 1 4.247 . . 1 . . . A 14 TYR HA . 11582 1 100 . 1 1 14 14 TYR HB2 H 1 3.056 . . 2 . . . A 14 TYR HB2 . 11582 1 101 . 1 1 14 14 TYR HB3 H 1 3.056 . . 2 . . . A 14 TYR HB3 . 11582 1 102 . 1 1 14 14 TYR HD1 H 1 7.064 . . 1 . . . A 14 TYR HD1 . 11582 1 103 . 1 1 14 14 TYR HD2 H 1 7.052 . . 1 . . . A 14 TYR HD2 . 11582 1 104 . 1 1 14 14 TYR HE1 H 1 6.784 . . 1 . . . A 14 TYR HE1 . 11582 1 105 . 1 1 14 14 TYR HE2 H 1 6.784 . . 1 . . . A 14 TYR HE2 . 11582 1 106 . 1 1 14 14 TYR CA C 13 60.720 . . 1 . . . A 14 TYR CA . 11582 1 107 . 1 1 15 15 ARG H H 1 7.675 . . 1 . . . A 15 ARG H . 11582 1 108 . 1 1 15 15 ARG HA H 1 4.001 . . 1 . . . A 15 ARG HA . 11582 1 109 . 1 1 15 15 ARG HB2 H 1 1.643 . . 2 . . . A 15 ARG HB2 . 11582 1 110 . 1 1 15 15 ARG HB3 H 1 1.720 . . 2 . . . A 15 ARG HB3 . 11582 1 111 . 1 1 15 15 ARG HG2 H 1 1.371 . . 2 . . . A 15 ARG HG2 . 11582 1 112 . 1 1 15 15 ARG HG3 H 1 1.465 . . 2 . . . A 15 ARG HG3 . 11582 1 113 . 1 1 15 15 ARG HD2 H 1 3.039 . . 2 . . . A 15 ARG HD2 . 11582 1 114 . 1 1 15 15 ARG HD3 H 1 3.039 . . 2 . . . A 15 ARG HD3 . 11582 1 115 . 1 1 15 15 ARG HE H 1 7.346 . . 1 . . . A 15 ARG HE . 11582 1 116 . 1 1 15 15 ARG CA C 13 58.001 . . 1 . . . A 15 ARG CA . 11582 1 117 . 1 1 16 16 PHE H H 1 7.809 . . 1 . . . A 16 PHE H . 11582 1 118 . 1 1 16 16 PHE HA H 1 4.423 . . 1 . . . A 16 PHE HA . 11582 1 119 . 1 1 16 16 PHE HB2 H 1 2.971 . . 2 . . . A 16 PHE HB2 . 11582 1 120 . 1 1 16 16 PHE HB3 H 1 3.248 . . 2 . . . A 16 PHE HB3 . 11582 1 121 . 1 1 16 16 PHE HD1 H 1 7.226 . . 1 . . . A 16 PHE HD1 . 11582 1 122 . 1 1 16 16 PHE HD2 H 1 7.259 . . 1 . . . A 16 PHE HD2 . 11582 1 123 . 1 1 16 16 PHE HE1 H 1 7.316 . . 1 . . . A 16 PHE HE1 . 11582 1 124 . 1 1 16 16 PHE HE2 H 1 7.328 . . 1 . . . A 16 PHE HE2 . 11582 1 125 . 1 1 16 16 PHE CA C 13 59.553 . . 1 . . . A 16 PHE CA . 11582 1 stop_ save_