################################### # 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 30863 _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' . . . 30863 1 2 '2D 1H-1H NOESY' . . . 30863 1 3 '2D 1H-13C HSQC' . . . 30863 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 PHE HA H 1 4.35 0.0 . 1 . . . . A 1 PHE HA . 30863 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.052 0.0 . 1 . . . . A 1 PHE HB2 . 30863 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.063 0.0 . 1 . . . . A 1 PHE HB3 . 30863 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.091 0.0 . 1 . . . . A 1 PHE HD1 . 30863 1 5 . 1 . 1 1 1 PHE HE1 H 1 7.195 0.0 . 1 . . . . A 1 PHE HE1 . 30863 1 6 . 1 . 1 1 1 PHE CB C 13 39.379 0.0 . 1 . . . . A 1 PHE CB . 30863 1 7 . 1 . 1 2 2 PHE H H 1 9.212 0.0 . 1 . . . . A 2 PHE H . 30863 1 8 . 1 . 1 2 2 PHE HA H 1 4.56 0.0 . 1 . . . . A 2 PHE HA . 30863 1 9 . 1 . 1 2 2 PHE HB2 H 1 3.22 0.0 . 1 . . . . A 2 PHE HB2 . 30863 1 10 . 1 . 1 2 2 PHE HD1 H 1 7.38 0.0 . 1 . . . . A 2 PHE HD1 . 30863 1 11 . 1 . 1 2 2 PHE HD2 H 1 7.379 0.0 . 1 . . . . A 2 PHE HD2 . 30863 1 12 . 1 . 1 2 2 PHE CB C 13 40.201 0.0 . 1 . . . . A 2 PHE CB . 30863 1 13 . 1 . 1 3 3 PHE H H 1 8.788 0.0 . 1 . . . . A 3 PHE H . 30863 1 14 . 1 . 1 3 3 PHE HA H 1 4.113 0.0 . 1 . . . . A 3 PHE HA . 30863 1 15 . 1 . 1 3 3 PHE HB2 H 1 3.075 0.0 . 1 . . . . A 3 PHE HB2 . 30863 1 16 . 1 . 1 3 3 PHE HB3 H 1 3.074 0.0 . 1 . . . . A 3 PHE HB3 . 30863 1 17 . 1 . 1 3 3 PHE HD1 H 1 7.132 0.0 . 1 . . . . A 3 PHE HD1 . 30863 1 18 . 1 . 1 3 3 PHE HE1 H 1 7.333 0.0 . 1 . . . . A 3 PHE HE1 . 30863 1 19 . 1 . 1 3 3 PHE CA C 13 61.187 0.0 . 1 . . . . A 3 PHE CA . 30863 1 20 . 1 . 1 3 3 PHE CB C 13 38.689 0.0 . 1 . . . . A 3 PHE CB . 30863 1 21 . 1 . 1 4 4 ASP H H 1 7.845 0.0 . 1 . . . . A 4 ASP H . 30863 1 22 . 1 . 1 4 4 ASP HA H 1 4.303 0.0 . 1 . . . . A 4 ASP HA . 30863 1 23 . 1 . 1 4 4 ASP HB2 H 1 2.727 0.0 . 1 . . . . A 4 ASP HB2 . 30863 1 24 . 1 . 1 4 4 ASP HB3 H 1 2.731 0.0 . 1 . . . . A 4 ASP HB3 . 30863 1 25 . 1 . 1 4 4 ASP CA C 13 57.289 0.0 . 1 . . . . A 4 ASP CA . 30863 1 26 . 1 . 1 4 4 ASP CB C 13 40.245 0.0 . 1 . . . . A 4 ASP CB . 30863 1 27 . 1 . 1 5 5 THR H H 1 7.889 0.0 . 1 . . . . A 5 THR H . 30863 1 28 . 1 . 1 5 5 THR HA H 1 4.197 0.0 . 1 . . . . A 5 THR HA . 30863 1 29 . 1 . 1 5 5 THR HB H 1 3.969 0.0 . 1 . . . . A 5 THR HB . 30863 1 30 . 1 . 1 5 5 THR HG1 H 1 1.793 0.0 . 1 . . . . A 5 THR HG1 . 30863 1 31 . 1 . 1 5 5 THR HG21 H 1 1.204 0.0 . 1 . . . . A 5 THR HG21 . 30863 1 32 . 1 . 1 5 5 THR HG22 H 1 1.204 0.0 . 1 . . . . A 5 THR HG22 . 30863 1 33 . 1 . 1 5 5 THR HG23 H 1 1.204 0.0 . 1 . . . . A 5 THR HG23 . 30863 1 34 . 1 . 1 5 5 THR CA C 13 68.465 0.0 . 1 . . . . A 5 THR CA . 30863 1 35 . 1 . 1 5 5 THR CB C 13 66.281 0.0 . 1 . . . . A 5 THR CB . 30863 1 36 . 1 . 1 5 5 THR CG2 C 13 22.29 0.0 . 1 . . . . A 5 THR CG2 . 30863 1 37 . 1 . 1 6 6 LEU H H 1 8.018 0.0 . 1 . . . . A 6 LEU H . 30863 1 38 . 1 . 1 6 6 LEU HA H 1 3.899 0.0 . 1 . . . . A 6 LEU HA . 30863 1 39 . 1 . 1 6 6 LEU HB2 H 1 1.524 0.0 . 1 . . . . A 6 LEU HB2 . 30863 1 40 . 1 . 1 6 6 LEU HG H 1 1.552 0.0 . 1 . . . . A 6 LEU HG . 30863 1 41 . 1 . 1 6 6 LEU HD21 H 1 1.272 0.0 . 2 . . . . A 6 LEU HD21 . 30863 1 42 . 1 . 1 6 6 LEU HD22 H 1 1.272 0.0 . 2 . . . . A 6 LEU HD22 . 30863 1 43 . 1 . 1 6 6 LEU HD23 H 1 1.272 0.0 . 2 . . . . A 6 LEU HD23 . 30863 1 44 . 1 . 1 6 6 LEU CA C 13 58.158 0.0 . 1 . . . . A 6 LEU CA . 30863 1 45 . 1 . 1 6 6 LEU CB C 13 41.475 0.0 . 1 . . . . A 6 LEU CB . 30863 1 46 . 1 . 1 6 6 LEU CG C 13 26.802 0.0 . 1 . . . . A 6 LEU CG . 30863 1 47 . 1 . 1 7 7 LYS H H 1 8.12 0.0 . 1 . . . . A 7 LYS H . 30863 1 48 . 1 . 1 7 7 LYS HA H 1 3.74 0.0 . 1 . . . . A 7 LYS HA . 30863 1 49 . 1 . 1 7 7 LYS HB2 H 1 1.738 0.0 . 1 . . . . A 7 LYS HB2 . 30863 1 50 . 1 . 1 7 7 LYS HG2 H 1 1.282 0.0 . 1 . . . . A 7 LYS HG2 . 30863 1 51 . 1 . 1 7 7 LYS HD2 H 1 1.696 0.0 . 1 . . . . A 7 LYS HD2 . 30863 1 52 . 1 . 1 7 7 LYS HE2 H 1 2.84 0.0 . 1 . . . . A 7 LYS HE2 . 30863 1 53 . 1 . 1 7 7 LYS HZ1 H 1 7.834 0.0 . 1 . . . . A 7 LYS HZ1 . 30863 1 54 . 1 . 1 7 7 LYS HZ2 H 1 7.834 0.0 . 1 . . . . A 7 LYS HZ2 . 30863 1 55 . 1 . 1 7 7 LYS HZ3 H 1 7.834 0.0 . 1 . . . . A 7 LYS HZ3 . 30863 1 56 . 1 . 1 7 7 LYS CA C 13 60.563 0.0 . 1 . . . . A 7 LYS CA . 30863 1 57 . 1 . 1 7 7 LYS CB C 13 32.076 0.0 . 1 . . . . A 7 LYS CB . 30863 1 58 . 1 . 1 8 8 ASN H H 1 7.98 0.0 . 1 . . . . A 8 ASN H . 30863 1 59 . 1 . 1 8 8 ASN HA H 1 4.466 0.0 . 1 . . . . A 8 ASN HA . 30863 1 60 . 1 . 1 8 8 ASN HB2 H 1 2.853 0.0 . 1 . . . . A 8 ASN HB2 . 30863 1 61 . 1 . 1 8 8 ASN HD21 H 1 7.724 0.0 . 1 . . . . A 8 ASN HD21 . 30863 1 62 . 1 . 1 8 8 ASN HD22 H 1 6.93 0.0 . 1 . . . . A 8 ASN HD22 . 30863 1 63 . 1 . 1 8 8 ASN CA C 13 56.084 0.0 . 1 . . . . A 8 ASN CA . 30863 1 64 . 1 . 1 8 8 ASN CB C 13 38.524 0.0 . 1 . . . . A 8 ASN CB . 30863 1 65 . 1 . 1 9 9 LEU H H 1 8.238 0.0 . 1 . . . . A 9 LEU H . 30863 1 66 . 1 . 1 9 9 LEU HA H 1 4.076 0.0 . 1 . . . . A 9 LEU HA . 30863 1 67 . 1 . 1 9 9 LEU HB2 H 1 1.614 0.0 . 1 . . . . A 9 LEU HB2 . 30863 1 68 . 1 . 1 9 9 LEU HG H 1 1.835 0.0 . 1 . . . . A 9 LEU HG . 30863 1 69 . 1 . 1 9 9 LEU HD11 H 1 0.886 0.0 . 1 . . . . A 9 LEU HD11 . 30863 1 70 . 1 . 1 9 9 LEU HD12 H 1 0.886 0.0 . 2 . . . . A 9 LEU HD12 . 30863 1 71 . 1 . 1 9 9 LEU HD13 H 1 0.886 0.0 . 2 . . . . A 9 LEU HD13 . 30863 1 72 . 1 . 1 9 9 LEU HD21 H 1 0.881 0.0 . 1 . . . . A 9 LEU HD21 . 30863 1 73 . 1 . 1 9 9 LEU HD22 H 1 0.881 0.0 . 2 . . . . A 9 LEU HD22 . 30863 1 74 . 1 . 1 9 9 LEU HD23 H 1 0.881 0.0 . 2 . . . . A 9 LEU HD23 . 30863 1 75 . 1 . 1 9 9 LEU CA C 13 58.015 0.0 . 1 . . . . A 9 LEU CA . 30863 1 76 . 1 . 1 9 9 LEU CB C 13 42.006 0.0 . 1 . . . . A 9 LEU CB . 30863 1 77 . 1 . 1 9 9 LEU CG C 13 26.841 0.0 . 1 . . . . A 9 LEU CG . 30863 1 78 . 1 . 1 10 10 ALA H H 1 8.603 0.0 . 1 . . . . A 10 ALA H . 30863 1 79 . 1 . 1 10 10 ALA HA H 1 3.914 0.0 . 1 . . . . A 10 ALA HA . 30863 1 80 . 1 . 1 10 10 ALA HB1 H 1 1.458 0.0 . 1 . . . . A 10 ALA HB1 . 30863 1 81 . 1 . 1 10 10 ALA HB2 H 1 1.458 0.0 . 1 . . . . A 10 ALA HB2 . 30863 1 82 . 1 . 1 10 10 ALA HB3 H 1 1.458 0.0 . 1 . . . . A 10 ALA HB3 . 30863 1 83 . 1 . 1 10 10 ALA CA C 13 55.582 0.0 . 1 . . . . A 10 ALA CA . 30863 1 84 . 1 . 1 10 10 ALA CB C 13 18.112 0.0 . 1 . . . . A 10 ALA CB . 30863 1 85 . 1 . 1 11 11 GLY H H 1 8.169 0.0 . 1 . . . . A 11 GLY H . 30863 1 86 . 1 . 1 11 11 GLY HA2 H 1 3.776 0.0 . 1 . . . . A 11 GLY HA2 . 30863 1 87 . 1 . 1 11 11 GLY CA C 13 47.43 0.0 . 1 . . . . A 11 GLY CA . 30863 1 88 . 1 . 1 12 12 LYS H H 1 7.516 0.0 . 1 . . . . A 12 LYS H . 30863 1 89 . 1 . 1 12 12 LYS HA H 1 4.193 0.0 . 1 . . . . A 12 LYS HA . 30863 1 90 . 1 . 1 12 12 LYS HB2 H 1 1.902 0.0 . 1 . . . . A 12 LYS HB2 . 30863 1 91 . 1 . 1 12 12 LYS HD2 H 1 1.642 0.0 . 1 . . . . A 12 LYS HD2 . 30863 1 92 . 1 . 1 12 12 LYS CA C 13 58.899 0.0 . 1 . . . . A 12 LYS CA . 30863 1 93 . 1 . 1 12 12 LYS CB C 13 32.484 0.0 . 1 . . . . A 12 LYS CB . 30863 1 94 . 1 . 1 12 12 LYS CD C 13 29.305 0.0 . 1 . . . . A 12 LYS CD . 30863 1 95 . 1 . 1 13 13 VAL H H 1 8.072 0.0 . 1 . . . . A 13 VAL H . 30863 1 96 . 1 . 1 13 13 VAL HA H 1 3.653 0.0 . 1 . . . . A 13 VAL HA . 30863 1 97 . 1 . 1 13 13 VAL HB H 1 2.257 0.0 . 1 . . . . A 13 VAL HB . 30863 1 98 . 1 . 1 13 13 VAL HG11 H 1 1.06 0.0 . 1 . . . . A 13 VAL HG11 . 30863 1 99 . 1 . 1 13 13 VAL HG12 H 1 1.06 0.0 . 2 . . . . A 13 VAL HG12 . 30863 1 100 . 1 . 1 13 13 VAL HG13 H 1 1.06 0.0 . 2 . . . . A 13 VAL HG13 . 30863 1 101 . 1 . 1 13 13 VAL HG21 H 1 0.941 0.0 . 1 . . . . A 13 VAL HG21 . 30863 1 102 . 1 . 1 13 13 VAL HG22 H 1 0.941 0.0 . 2 . . . . A 13 VAL HG22 . 30863 1 103 . 1 . 1 13 13 VAL HG23 H 1 0.941 0.0 . 2 . . . . A 13 VAL HG23 . 30863 1 104 . 1 . 1 13 13 VAL CA C 13 66.734 0.0 . 1 . . . . A 13 VAL CA . 30863 1 105 . 1 . 1 13 13 VAL CB C 13 31.774 0.0 . 1 . . . . A 13 VAL CB . 30863 1 106 . 1 . 1 14 14 ILE H H 1 8.349 0.0 . 1 . . . . A 14 ILE H . 30863 1 107 . 1 . 1 14 14 ILE HA H 1 3.678 0.0 . 1 . . . . A 14 ILE HA . 30863 1 108 . 1 . 1 14 14 ILE HB H 1 1.94 0.0 . 1 . . . . A 14 ILE HB . 30863 1 109 . 1 . 1 14 14 ILE HG12 H 1 1.057 0.0 . 1 . . . . A 14 ILE HG12 . 30863 1 110 . 1 . 1 14 14 ILE HG21 H 1 1.109 0.0 . 1 . . . . A 14 ILE HG21 . 30863 1 111 . 1 . 1 14 14 ILE HG22 H 1 1.109 0.0 . 1 . . . . A 14 ILE HG22 . 30863 1 112 . 1 . 1 14 14 ILE HG23 H 1 1.109 0.0 . 1 . . . . A 14 ILE HG23 . 30863 1 113 . 1 . 1 14 14 ILE HD11 H 1 0.87 0.0 . 1 . . . . A 14 ILE HD11 . 30863 1 114 . 1 . 1 14 14 ILE HD12 H 1 0.87 0.0 . 1 . . . . A 14 ILE HD12 . 30863 1 115 . 1 . 1 14 14 ILE HD13 H 1 0.87 0.0 . 1 . . . . A 14 ILE HD13 . 30863 1 116 . 1 . 1 14 14 ILE CA C 13 65.147 0.0 . 1 . . . . A 14 ILE CA . 30863 1 117 . 1 . 1 14 14 ILE CB C 13 32.304 0.0 . 1 . . . . A 14 ILE CB . 30863 1 118 . 1 . 1 15 15 GLY H H 1 8.278 0.0 . 1 . . . . A 15 GLY H . 30863 1 119 . 1 . 1 15 15 GLY HA2 H 1 3.825 0.0 . 1 . . . . A 15 GLY HA2 . 30863 1 120 . 1 . 1 15 15 GLY CA C 13 46.985 0.0 . 1 . . . . A 15 GLY CA . 30863 1 121 . 1 . 1 16 16 ALA H H 1 7.798 0.0 . 1 . . . . A 16 ALA H . 30863 1 122 . 1 . 1 16 16 ALA HA H 1 4.262 0.0 . 1 . . . . A 16 ALA HA . 30863 1 123 . 1 . 1 16 16 ALA HB1 H 1 1.54 0.0 . 1 . . . . A 16 ALA HB1 . 30863 1 124 . 1 . 1 16 16 ALA HB2 H 1 1.54 0.0 . 1 . . . . A 16 ALA HB2 . 30863 1 125 . 1 . 1 16 16 ALA HB3 H 1 1.54 0.0 . 1 . . . . A 16 ALA HB3 . 30863 1 126 . 1 . 1 16 16 ALA CA C 13 54.16 0.0 . 1 . . . . A 16 ALA CA . 30863 1 127 . 1 . 1 16 16 ALA CB C 13 18.707 0.0 . 1 . . . . A 16 ALA CB . 30863 1 128 . 1 . 1 17 17 LEU H H 1 8.076 0.0 . 1 . . . . A 17 LEU H . 30863 1 129 . 1 . 1 17 17 LEU HA H 1 4.251 0.0 . 1 . . . . A 17 LEU HA . 30863 1 130 . 1 . 1 17 17 LEU HB2 H 1 1.608 0.0 . 1 . . . . A 17 LEU HB2 . 30863 1 131 . 1 . 1 17 17 LEU HG H 1 1.944 0.0 . 1 . . . . A 17 LEU HG . 30863 1 132 . 1 . 1 17 17 LEU CA C 13 56.444 0.0 . 1 . . . . A 17 LEU CA . 30863 1 133 . 1 . 1 17 17 LEU CB C 13 43.189 0.0 . 1 . . . . A 17 LEU CB . 30863 1 134 . 1 . 1 17 17 LEU CG C 13 26.851 0.0 . 1 . . . . A 17 LEU CG . 30863 1 135 . 1 . 1 18 18 THR H H 1 7.761 0.0 . 1 . . . . A 18 THR H . 30863 1 136 . 1 . 1 18 18 THR HA H 1 4.309 0.0 . 1 . . . . A 18 THR HA . 30863 1 137 . 1 . 1 18 18 THR HB H 1 4.344 0.0 . 1 . . . . A 18 THR HB . 30863 1 138 . 1 . 1 18 18 THR CA C 13 62.286 0.0 . 1 . . . . A 18 THR CA . 30863 1 139 . 1 . 1 18 18 THR CB C 13 70.301 0.0 . 1 . . . . A 18 THR CB . 30863 1 stop_ save_