################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36087 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 isotropic 36087 1 2 '2D 1H-1H Tr NOESY' 1 $sample_1 isotropic 36087 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 GLU H H 1 8.718 0.024 . 1 . . . . A 1 GLU H1 . 36087 1 2 . 1 . 1 1 1 GLU HA H 1 4.308 0.007 . 1 . . . . A 1 GLU HA . 36087 1 3 . 1 . 1 1 1 GLU HB2 H 1 2.287 0.024 . 1 . . . . A 1 GLU HB2 . 36087 1 4 . 1 . 1 1 1 GLU HB3 H 1 2.161 0.001 . 1 . . . . A 1 GLU HB3 . 36087 1 5 . 1 . 1 1 1 GLU HG2 H 1 2.553 0.007 . 1 . . . . A 1 GLU HG2 . 36087 1 6 . 1 . 1 1 1 GLU HG3 H 1 2.553 0.007 . 1 . . . . A 1 GLU HG3 . 36087 1 7 . 1 . 1 2 2 PHE H H 1 8.281 0.004 . 1 . . . . A 2 PHE H . 36087 1 8 . 1 . 1 2 2 PHE HA H 1 4.601 0.09 . 1 . . . . A 2 PHE HA . 36087 1 9 . 1 . 1 2 2 PHE HB2 H 1 3.145 0.004 . 1 . . . . A 2 PHE HB2 . 36087 1 10 . 1 . 1 2 2 PHE HB3 H 1 3.057 0.001 . 1 . . . . A 2 PHE HB3 . 36087 1 11 . 1 . 1 2 2 PHE HD1 H 1 7.256 0.002 . 1 . . . . A 2 PHE HD1 . 36087 1 12 . 1 . 1 2 2 PHE HD2 H 1 7.256 0.002 . 1 . . . . A 2 PHE HD2 . 36087 1 13 . 1 . 1 2 2 PHE HE1 H 1 7.353 0.018 . 1 . . . . A 2 PHE HE1 . 36087 1 14 . 1 . 1 2 2 PHE HE2 H 1 7.353 0.018 . 1 . . . . A 2 PHE HE2 . 36087 1 15 . 1 . 1 3 3 LYS H H 1 8.093 0.005 . 1 . . . . A 3 LYS H . 36087 1 16 . 1 . 1 3 3 LYS HA H 1 4.249 0.008 . 1 . . . . A 3 LYS HA . 36087 1 17 . 1 . 1 3 3 LYS HB2 H 1 1.865 0.002 . 1 . . . . A 3 LYS HB2 . 36087 1 18 . 1 . 1 3 3 LYS HB3 H 1 1.865 0.002 . 1 . . . . A 3 LYS HB3 . 36087 1 19 . 1 . 1 3 3 LYS HG2 H 1 1.360 0.002 . 1 . . . . A 3 LYS HG2 . 36087 1 20 . 1 . 1 3 3 LYS HG3 H 1 1.360 0.002 . 1 . . . . A 3 LYS HG3 . 36087 1 21 . 1 . 1 3 3 LYS HD2 H 1 1.661 0.002 . 1 . . . . A 3 LYS HD2 . 36087 1 22 . 1 . 1 3 3 LYS HD3 H 1 1.661 0.002 . 1 . . . . A 3 LYS HD3 . 36087 1 23 . 1 . 1 4 4 ARG H H 1 8.331 0.004 . 1 . . . . A 4 ARG H . 36087 1 24 . 1 . 1 4 4 ARG HA H 1 4.073 0.09 . 1 . . . . A 4 ARG HA . 36087 1 25 . 1 . 1 4 4 ARG HB2 H 1 2.043 0.001 . 1 . . . . A 4 ARG HB2 . 36087 1 26 . 1 . 1 4 4 ARG HB3 H 1 2.043 0.001 . 1 . . . . A 4 ARG HB3 . 36087 1 27 . 1 . 1 4 4 ARG HG2 H 1 1.866 0.003 . 1 . . . . A 4 ARG HG2 . 36087 1 28 . 1 . 1 4 4 ARG HG3 H 1 1.866 0.003 . 1 . . . . A 4 ARG HG3 . 36087 1 29 . 1 . 1 4 4 ARG HD2 H 1 3.436 0.007 . 1 . . . . A 4 ARG HD2 . 36087 1 30 . 1 . 1 4 4 ARG HD3 H 1 3.436 0.007 . 1 . . . . A 4 ARG HD3 . 36087 1 31 . 1 . 1 5 5 ILE H H 1 8.235 0.002 . 1 . . . . A 5 ILE H . 36087 1 32 . 1 . 1 5 5 ILE HA H 1 4.139 0.002 . 1 . . . . A 5 ILE HA . 36087 1 33 . 1 . 1 5 5 ILE HG12 H 1 1.497 0.003 . 1 . . . . A 5 ILE HG12 . 36087 1 34 . 1 . 1 5 5 ILE HG21 H 1 1.198 0.001 . 1 . . . . A 5 ILE HG21 . 36087 1 35 . 1 . 1 5 5 ILE HG22 H 1 1.198 0.001 . 1 . . . . A 5 ILE HG22 . 36087 1 36 . 1 . 1 5 5 ILE HG23 H 1 1.198 0.001 . 1 . . . . A 5 ILE HG23 . 36087 1 37 . 1 . 1 5 5 ILE HD11 H 1 0.997 0.003 . 1 . . . . A 5 ILE HD11 . 36087 1 38 . 1 . 1 5 5 ILE HD12 H 1 0.997 0.003 . 1 . . . . A 5 ILE HD12 . 36087 1 39 . 1 . 1 5 5 ILE HD13 H 1 0.997 0.003 . 1 . . . . A 5 ILE HD13 . 36087 1 40 . 1 . 1 6 6 VAL H H 1 8.283 0.003 . 1 . . . . A 6 VAL H . 36087 1 41 . 1 . 1 6 6 VAL HA H 1 4.065 0.001 . 1 . . . . A 6 VAL HA . 36087 1 42 . 1 . 1 6 6 VAL HB H 1 2.020 0.004 . 1 . . . . A 6 VAL HB . 36087 1 43 . 1 . 1 6 6 VAL HG11 H 1 0.908 0.001 . 1 . . . . A 6 VAL HG11 . 36087 1 44 . 1 . 1 6 6 VAL HG12 H 1 0.908 0.001 . 1 . . . . A 6 VAL HG12 . 36087 1 45 . 1 . 1 6 6 VAL HG13 H 1 0.908 0.001 . 1 . . . . A 6 VAL HG13 . 36087 1 46 . 1 . 1 6 6 VAL HG21 H 1 0.908 0.001 . 1 . . . . A 6 VAL HG21 . 36087 1 47 . 1 . 1 6 6 VAL HG22 H 1 0.908 0.001 . 1 . . . . A 6 VAL HG22 . 36087 1 48 . 1 . 1 6 6 VAL HG23 H 1 0.908 0.001 . 1 . . . . A 6 VAL HG23 . 36087 1 49 . 1 . 1 7 7 GLN H H 1 8.453 0.001 . 1 . . . . A 7 GLN H . 36087 1 50 . 1 . 1 7 7 GLN HA H 1 4.308 0.003 . 1 . . . . A 7 GLN HA . 36087 1 51 . 1 . 1 7 7 GLN HB2 H 1 2.188 0.002 . 1 . . . . A 7 GLN HB2 . 36087 1 52 . 1 . 1 7 7 GLN HB3 H 1 2.025 0.001 . 1 . . . . A 7 GLN HB3 . 36087 1 53 . 1 . 1 7 7 GLN HG2 H 1 2.352 0.002 . 1 . . . . A 7 GLN HG2 . 36087 1 54 . 1 . 1 7 7 GLN HG3 H 1 2.352 0.002 . 1 . . . . A 7 GLN HG3 . 36087 1 55 . 1 . 1 8 8 ARG H H 1 8.458 0.001 . 1 . . . . A 8 ARG H . 36087 1 56 . 1 . 1 8 8 ARG HA H 1 3.881 0.002 . 1 . . . . A 8 ARG HA . 36087 1 57 . 1 . 1 8 8 ARG HB2 H 1 1.754 0.001 . 1 . . . . A 8 ARG HB2 . 36087 1 58 . 1 . 1 8 8 ARG HB3 H 1 1.656 0.003 . 1 . . . . A 8 ARG HB3 . 36087 1 59 . 1 . 1 8 8 ARG HG2 H 1 1.572 0.002 . 1 . . . . A 8 ARG HG2 . 36087 1 60 . 1 . 1 8 8 ARG HG3 H 1 1.572 0.002 . 1 . . . . A 8 ARG HG3 . 36087 1 61 . 1 . 1 9 9 ILE H H 1 8.207 0.001 . 1 . . . . A 9 ILE H . 36087 1 62 . 1 . 1 9 9 ILE HA H 1 4.130 0.002 . 1 . . . . A 9 ILE HA . 36087 1 63 . 1 . 1 9 9 ILE HB H 1 1.838 0.001 . 1 . . . . A 9 ILE HB . 36087 1 64 . 1 . 1 9 9 ILE HG12 H 1 1.492 0.001 . 1 . . . . A 9 ILE HG12 . 36087 1 65 . 1 . 1 9 9 ILE HG21 H 1 1.196 0.001 . 1 . . . . A 9 ILE HG21 . 36087 1 66 . 1 . 1 9 9 ILE HG22 H 1 1.196 0.001 . 1 . . . . A 9 ILE HG22 . 36087 1 67 . 1 . 1 9 9 ILE HG23 H 1 1.196 0.001 . 1 . . . . A 9 ILE HG23 . 36087 1 68 . 1 . 1 9 9 ILE HD11 H 1 0.991 0.001 . 1 . . . . A 9 ILE HD11 . 36087 1 69 . 1 . 1 9 9 ILE HD12 H 1 0.991 0.001 . 1 . . . . A 9 ILE HD12 . 36087 1 70 . 1 . 1 9 9 ILE HD13 H 1 0.991 0.001 . 1 . . . . A 9 ILE HD13 . 36087 1 71 . 1 . 1 10 10 LYS H H 1 8.354 0.003 . 1 . . . . A 10 LYS H . 36087 1 72 . 1 . 1 10 10 LYS HA H 1 4.183 0.001 . 1 . . . . A 10 LYS HA . 36087 1 73 . 1 . 1 10 10 LYS HB2 H 1 1.878 0.001 . 1 . . . . A 10 LYS HB2 . 36087 1 74 . 1 . 1 10 10 LYS HB3 H 1 1.878 0.001 . 1 . . . . A 10 LYS HB3 . 36087 1 75 . 1 . 1 10 10 LYS HG2 H 1 1.423 0.001 . 1 . . . . A 10 LYS HG2 . 36087 1 76 . 1 . 1 10 10 LYS HG3 H 1 1.423 0.001 . 1 . . . . A 10 LYS HG3 . 36087 1 77 . 1 . 1 10 10 LYS HD2 H 1 1.731 0.001 . 1 . . . . A 10 LYS HD2 . 36087 1 78 . 1 . 1 10 10 LYS HD3 H 1 1.731 0.001 . 1 . . . . A 10 LYS HD3 . 36087 1 79 . 1 . 1 11 11 ASP H H 1 8.224 0.001 . 1 . . . . A 11 ASP H . 36087 1 80 . 1 . 1 11 11 ASP HA H 1 4.537 0.004 . 1 . . . . A 11 ASP HA . 36087 1 81 . 1 . 1 11 11 ASP HB2 H 1 2.828 0.003 . 1 . . . . A 11 ASP HB2 . 36087 1 82 . 1 . 1 11 11 ASP HB3 H 1 2.828 0.003 . 1 . . . . A 11 ASP HB3 . 36087 1 83 . 1 . 1 12 12 PHE H H 1 8.117 0.002 . 1 . . . . A 12 PHE H . 36087 1 84 . 1 . 1 12 12 PHE HA H 1 4.528 0.005 . 1 . . . . A 12 PHE HA . 36087 1 85 . 1 . 1 12 12 PHE HB2 H 1 3.192 0.002 . 1 . . . . A 12 PHE HB2 . 36087 1 86 . 1 . 1 12 12 PHE HB3 H 1 3.192 0.002 . 1 . . . . A 12 PHE HB3 . 36087 1 87 . 1 . 1 12 12 PHE HD1 H 1 7.243 0.003 . 1 . . . . A 12 PHE HD1 . 36087 1 88 . 1 . 1 12 12 PHE HD2 H 1 7.243 0.003 . 1 . . . . A 12 PHE HD2 . 36087 1 89 . 1 . 1 12 12 PHE HE1 H 1 7.389 0.005 . 1 . . . . A 12 PHE HE1 . 36087 1 90 . 1 . 1 12 12 PHE HE2 H 1 7.389 0.005 . 1 . . . . A 12 PHE HE2 . 36087 1 91 . 1 . 1 13 13 LEU H H 1 8.112 0.001 . 1 . . . . A 13 LEU H . 36087 1 92 . 1 . 1 13 13 LEU HA H 1 4.289 0.001 . 1 . . . . A 13 LEU HA . 36087 1 93 . 1 . 1 13 13 LEU HG H 1 1.543 0.002 . 1 . . . . A 13 LEU HG . 36087 1 94 . 1 . 1 13 13 LEU HD11 H 1 0.907 0.001 . 1 . . . . A 13 LEU HD11 . 36087 1 95 . 1 . 1 13 13 LEU HD12 H 1 0.907 0.001 . 1 . . . . A 13 LEU HD12 . 36087 1 96 . 1 . 1 13 13 LEU HD13 H 1 0.907 0.001 . 1 . . . . A 13 LEU HD13 . 36087 1 97 . 1 . 1 13 13 LEU HD21 H 1 0.907 0.001 . 1 . . . . A 13 LEU HD21 . 36087 1 98 . 1 . 1 13 13 LEU HD22 H 1 0.907 0.001 . 1 . . . . A 13 LEU HD22 . 36087 1 99 . 1 . 1 13 13 LEU HD23 H 1 0.907 0.001 . 1 . . . . A 13 LEU HD23 . 36087 1 100 . 1 . 1 14 14 ARG H H 1 8.199 0.002 . 1 . . . . A 14 ARG H . 36087 1 101 . 1 . 1 14 14 ARG HA H 1 4.297 0.002 . 1 . . . . A 14 ARG HA . 36087 1 102 . 1 . 1 14 14 ARG HB2 H 1 2.096 0.002 . 1 . . . . A 14 ARG HB2 . 36087 1 103 . 1 . 1 14 14 ARG HB3 H 1 2.056 0.003 . 1 . . . . A 14 ARG HB3 . 36087 1 104 . 1 . 1 14 14 ARG HG2 H 1 1.846 0.003 . 1 . . . . A 14 ARG HG2 . 36087 1 105 . 1 . 1 14 14 ARG HG3 H 1 1.846 0.003 . 1 . . . . A 14 ARG HG3 . 36087 1 106 . 1 . 1 14 14 ARG HD2 H 1 3.401 0.001 . 1 . . . . A 14 ARG HD2 . 36087 1 107 . 1 . 1 14 14 ARG HD3 H 1 3.401 0.001 . 1 . . . . A 14 ARG HD3 . 36087 1 108 . 1 . 1 15 15 ASN H H 1 8.316 0.002 . 1 . . . . A 15 ASN H . 36087 1 109 . 1 . 1 15 15 ASN HA H 1 4.669 0.004 . 1 . . . . A 15 ASN HA . 36087 1 110 . 1 . 1 15 15 ASN HB2 H 1 2.838 0.001 . 1 . . . . A 15 ASN HB2 . 36087 1 111 . 1 . 1 15 15 ASN HB3 H 1 2.660 0.001 . 1 . . . . A 15 ASN HB3 . 36087 1 112 . 1 . 1 15 15 ASN HD21 H 1 7.599 0.004 . 1 . . . . A 15 ASN HD21 . 36087 1 113 . 1 . 1 15 15 ASN HD22 H 1 6.898 0.002 . 1 . . . . A 15 ASN HD22 . 36087 1 114 . 1 . 1 16 16 LEU H H 1 8.169 0.003 . 1 . . . . A 16 LEU H . 36087 1 115 . 1 . 1 16 16 LEU HA H 1 4.340 0.003 . 1 . . . . A 16 LEU HA . 36087 1 116 . 1 . 1 16 16 LEU HB2 H 1 1.628 0.002 . 1 . . . . A 16 LEU HB2 . 36087 1 117 . 1 . 1 16 16 LEU HB3 H 1 1.628 0.002 . 1 . . . . A 16 LEU HB3 . 36087 1 118 . 1 . 1 16 16 LEU HG H 1 1.423 0.001 . 1 . . . . A 16 LEU HG . 36087 1 119 . 1 . 1 16 16 LEU HD11 H 1 0.904 0.002 . 1 . . . . A 16 LEU HD11 . 36087 1 120 . 1 . 1 16 16 LEU HD12 H 1 0.904 0.002 . 1 . . . . A 16 LEU HD12 . 36087 1 121 . 1 . 1 16 16 LEU HD13 H 1 0.904 0.002 . 1 . . . . A 16 LEU HD13 . 36087 1 122 . 1 . 1 16 16 LEU HD21 H 1 0.904 0.002 . 1 . . . . A 16 LEU HD21 . 36087 1 123 . 1 . 1 16 16 LEU HD22 H 1 0.904 0.002 . 1 . . . . A 16 LEU HD22 . 36087 1 124 . 1 . 1 16 16 LEU HD23 H 1 0.904 0.002 . 1 . . . . A 16 LEU HD23 . 36087 1 125 . 1 . 1 17 17 VAL HA H 1 4.094 0.002 . 1 . . . . A 17 VAL HA . 36087 1 126 . 1 . 1 17 17 VAL HB H 1 2.039 0.001 . 1 . . . . A 17 VAL HB . 36087 1 127 . 1 . 1 17 17 VAL HG11 H 1 0.939 0.003 . 1 . . . . A 17 VAL HG11 . 36087 1 128 . 1 . 1 17 17 VAL HG12 H 1 0.939 0.003 . 1 . . . . A 17 VAL HG12 . 36087 1 129 . 1 . 1 17 17 VAL HG13 H 1 0.939 0.003 . 1 . . . . A 17 VAL HG13 . 36087 1 130 . 1 . 1 17 17 VAL HG21 H 1 0.939 0.003 . 1 . . . . A 17 VAL HG21 . 36087 1 131 . 1 . 1 17 17 VAL HG22 H 1 0.939 0.003 . 1 . . . . A 17 VAL HG22 . 36087 1 132 . 1 . 1 17 17 VAL HG23 H 1 0.939 0.003 . 1 . . . . A 17 VAL HG23 . 36087 1 stop_ save_