################################### # 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 36126 _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 36126 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36126 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 2 2 PHE H H 1 8.412 0.000 . . . . . . A 2 PHE H . 36126 1 2 . 1 . 1 2 2 PHE HA H 1 4.391 0.000 . . . . . . A 2 PHE HA . 36126 1 3 . 1 . 1 2 2 PHE HB2 H 1 3.025 0.000 . . . . . . A 2 PHE HB2 . 36126 1 4 . 1 . 1 3 3 LEU H H 1 8.208 0.000 . . . . . . A 3 LEU H . 36126 1 5 . 1 . 1 3 3 LEU HA H 1 4.028 0.000 . . . . . . A 3 LEU HA . 36126 1 6 . 1 . 1 3 3 LEU HB2 H 1 1.315 0.000 . . . . . . A 3 LEU HB2 . 36126 1 7 . 1 . 1 3 3 LEU HB3 H 1 2.930 0.000 . . . . . . A 3 LEU HB3 . 36126 1 8 . 1 . 1 3 3 LEU HD11 H 1 0.691 0.000 . . . . . . A 3 LEU HD11 . 36126 1 9 . 1 . 1 3 3 LEU HD12 H 1 0.691 0.000 . . . . . . A 3 LEU HD12 . 36126 1 10 . 1 . 1 3 3 LEU HD13 H 1 0.691 0.000 . . . . . . A 3 LEU HD13 . 36126 1 11 . 1 . 1 3 3 LEU HD21 H 1 0.616 0.000 . . . . . . A 3 LEU HD21 . 36126 1 12 . 1 . 1 3 3 LEU HD22 H 1 0.616 0.000 . . . . . . A 3 LEU HD22 . 36126 1 13 . 1 . 1 3 3 LEU HD23 H 1 0.616 0.000 . . . . . . A 3 LEU HD23 . 36126 1 14 . 1 . 1 5 5 LYS H H 1 8.249 0.000 . . . . . . A 5 LYS H . 36126 1 15 . 1 . 1 5 5 LYS HA H 1 3.980 0.000 . . . . . . A 5 LYS HA . 36126 1 16 . 1 . 1 5 5 LYS HB2 H 1 1.509 0.000 . . . . . . A 5 LYS HB2 . 36126 1 17 . 1 . 1 5 5 LYS HG2 H 1 1.214 0.000 . . . . . . A 5 LYS HG2 . 36126 1 18 . 1 . 1 5 5 LYS HG3 H 1 1.123 0.000 . . . . . . A 5 LYS HG3 . 36126 1 19 . 1 . 1 5 5 LYS HE2 H 1 2.757 0.000 . . . . . . A 5 LYS HE2 . 36126 1 20 . 1 . 1 6 6 LEU H H 1 8.053 0.000 . . . . . . A 6 LEU H . 36126 1 21 . 1 . 1 6 6 LEU HA H 1 4.083 0.000 . . . . . . A 6 LEU HA . 36126 1 22 . 1 . 1 6 6 LEU HB2 H 1 1.341 0.000 . . . . . . A 6 LEU HB2 . 36126 1 23 . 1 . 1 6 6 LEU HB3 H 1 1.242 0.000 . . . . . . A 6 LEU HB3 . 36126 1 24 . 1 . 1 6 6 LEU HD11 H 1 0.690 0.000 . . . . . . A 6 LEU HD11 . 36126 1 25 . 1 . 1 6 6 LEU HD12 H 1 0.690 0.000 . . . . . . A 6 LEU HD12 . 36126 1 26 . 1 . 1 6 6 LEU HD13 H 1 0.690 0.000 . . . . . . A 6 LEU HD13 . 36126 1 27 . 1 . 1 6 6 LEU HD21 H 1 0.622 0.000 . . . . . . A 6 LEU HD21 . 36126 1 28 . 1 . 1 6 6 LEU HD22 H 1 0.622 0.000 . . . . . . A 6 LEU HD22 . 36126 1 29 . 1 . 1 6 6 LEU HD23 H 1 0.622 0.000 . . . . . . A 6 LEU HD23 . 36126 1 30 . 1 . 1 7 7 PHE H H 1 8.145 0.000 . . . . . . A 7 PHE H . 36126 1 31 . 1 . 1 7 7 PHE HA H 1 4.364 0.000 . . . . . . A 7 PHE HA . 36126 1 32 . 1 . 1 7 7 PHE HB2 H 1 2.932 0.000 . . . . . . A 7 PHE HB2 . 36126 1 33 . 1 . 1 7 7 PHE HB3 H 1 2.788 0.000 . . . . . . A 7 PHE HB3 . 36126 1 34 . 1 . 1 8 8 ALA H H 1 8.023 0.000 . . . . . . A 8 ALA H . 36126 1 35 . 1 . 1 8 8 ALA HA H 1 4.067 0.000 . . . . . . A 8 ALA HA . 36126 1 36 . 1 . 1 8 8 ALA HB1 H 1 1.135 0.000 . . . . . . A 8 ALA HB1 . 36126 1 37 . 1 . 1 8 8 ALA HB2 H 1 1.135 0.000 . . . . . . A 8 ALA HB2 . 36126 1 38 . 1 . 1 8 8 ALA HB3 H 1 1.135 0.000 . . . . . . A 8 ALA HB3 . 36126 1 39 . 1 . 1 9 9 LYS H H 1 8.162 0.000 . . . . . . A 9 LYS H . 36126 1 40 . 1 . 1 9 9 LYS HA H 1 4.060 0.000 . . . . . . A 9 LYS HA . 36126 1 41 . 1 . 1 9 9 LYS HB2 H 1 1.584 0.000 . . . . . . A 9 LYS HB2 . 36126 1 42 . 1 . 1 9 9 LYS HB3 H 1 1.493 0.000 . . . . . . A 9 LYS HB3 . 36126 1 43 . 1 . 1 9 9 LYS HG2 H 1 1.264 0.000 . . . . . . A 9 LYS HG2 . 36126 1 44 . 1 . 1 9 9 LYS HG3 H 1 1.196 0.000 . . . . . . A 9 LYS HG3 . 36126 1 45 . 1 . 1 10 10 ILE H H 1 8.245 0.039 . . . . . . A 10 ILE H . 36126 1 46 . 1 . 1 10 10 ILE HA H 1 4.153 0.000 . . . . . . A 10 ILE HA . 36126 1 47 . 1 . 1 10 10 ILE HB H 1 2.818 1.155 . . . . . . A 10 ILE HB . 36126 1 48 . 1 . 1 10 10 ILE HG21 H 1 0.843 0.148 . . . . . . A 10 ILE HG21 . 36126 1 49 . 1 . 1 10 10 ILE HG22 H 1 0.843 0.148 . . . . . . A 10 ILE HG22 . 36126 1 50 . 1 . 1 10 10 ILE HG23 H 1 0.843 0.148 . . . . . . A 10 ILE HG23 . 36126 1 51 . 1 . 1 10 10 ILE HD11 H 1 0.617 0.000 . . . . . . A 10 ILE HD11 . 36126 1 52 . 1 . 1 10 10 ILE HD12 H 1 0.617 0.000 . . . . . . A 10 ILE HD12 . 36126 1 53 . 1 . 1 10 10 ILE HD13 H 1 0.617 0.000 . . . . . . A 10 ILE HD13 . 36126 1 54 . 1 . 1 11 11 THR H H 1 8.199 0.000 . . . . . . A 11 THR H . 36126 1 55 . 1 . 1 11 11 THR HA H 1 4.395 0.000 . . . . . . A 11 THR HA . 36126 1 56 . 1 . 1 11 11 THR HG21 H 1 1.314 0.000 . . . . . . A 11 THR HG21 . 36126 1 57 . 1 . 1 11 11 THR HG22 H 1 1.314 0.000 . . . . . . A 11 THR HG22 . 36126 1 58 . 1 . 1 11 11 THR HG23 H 1 1.314 0.000 . . . . . . A 11 THR HG23 . 36126 1 59 . 1 . 1 12 12 LYS H H 1 8.320 0.000 . . . . . . A 12 LYS H . 36126 1 60 . 1 . 1 12 12 LYS HA H 1 4.090 0.000 . . . . . . A 12 LYS HA . 36126 1 61 . 1 . 1 12 12 LYS HB2 H 1 1.600 0.000 . . . . . . A 12 LYS HB2 . 36126 1 62 . 1 . 1 12 12 LYS HB3 H 1 1.485 0.000 . . . . . . A 12 LYS HB3 . 36126 1 63 . 1 . 1 12 12 LYS HG2 H 1 1.249 0.000 . . . . . . A 12 LYS HG2 . 36126 1 64 . 1 . 1 12 12 LYS HG3 H 1 1.188 0.000 . . . . . . A 12 LYS HG3 . 36126 1 65 . 1 . 1 12 12 LYS HE2 H 1 2.780 0.000 . . . . . . A 12 LYS HE2 . 36126 1 66 . 1 . 1 13 13 LYS H H 1 8.304 0.001 . . . . . . A 13 LYS H . 36126 1 67 . 1 . 1 13 13 LYS HA H 1 4.054 0.000 . . . . . . A 13 LYS HA . 36126 1 68 . 1 . 1 13 13 LYS HB2 H 1 1.557 0.000 . . . . . . A 13 LYS HB2 . 36126 1 69 . 1 . 1 13 13 LYS HB3 H 1 1.481 0.000 . . . . . . A 13 LYS HB3 . 36126 1 70 . 1 . 1 13 13 LYS HG2 H 1 1.233 0.000 . . . . . . A 13 LYS HG2 . 36126 1 71 . 1 . 1 13 13 LYS HG3 H 1 1.194 0.000 . . . . . . A 13 LYS HG3 . 36126 1 72 . 1 . 1 13 13 LYS HE2 H 1 2.788 0.000 . . . . . . A 13 LYS HE2 . 36126 1 73 . 1 . 1 14 14 ASN H H 1 8.412 0.000 . . . . . . A 14 ASN H . 36126 1 74 . 1 . 1 14 14 ASN HA H 1 4.456 0.000 . . . . . . A 14 ASN HA . 36126 1 75 . 1 . 1 14 14 ASN HB2 H 1 2.643 0.000 . . . . . . A 14 ASN HB2 . 36126 1 76 . 1 . 1 14 14 ASN HB3 H 1 2.574 0.000 . . . . . . A 14 ASN HB3 . 36126 1 77 . 1 . 1 15 15 MET H H 1 8.261 0.000 . . . . . . A 15 MET H . 36126 1 78 . 1 . 1 15 15 MET HA H 1 4.269 0.000 . . . . . . A 15 MET HA . 36126 1 79 . 1 . 1 15 15 MET HB2 H 1 1.912 0.000 . . . . . . A 15 MET HB2 . 36126 1 80 . 1 . 1 15 15 MET HB3 H 1 1.760 0.000 . . . . . . A 15 MET HB3 . 36126 1 81 . 1 . 1 15 15 MET HG2 H 1 2.407 0.000 . . . . . . A 15 MET HG2 . 36126 1 82 . 1 . 1 15 15 MET HG3 H 1 2.285 0.000 . . . . . . A 15 MET HG3 . 36126 1 83 . 1 . 1 16 16 ALA H H 1 8.114 0.000 . . . . . . A 16 ALA H . 36126 1 84 . 1 . 1 16 16 ALA HA H 1 4.033 0.000 . . . . . . A 16 ALA HA . 36126 1 85 . 1 . 1 16 16 ALA HB1 H 1 1.138 0.000 . . . . . . A 16 ALA HB1 . 36126 1 86 . 1 . 1 16 16 ALA HB2 H 1 1.138 0.000 . . . . . . A 16 ALA HB2 . 36126 1 87 . 1 . 1 16 16 ALA HB3 H 1 1.138 0.000 . . . . . . A 16 ALA HB3 . 36126 1 88 . 1 . 1 17 17 HIS H H 1 8.336 0.000 . . . . . . A 17 HIS H . 36126 1 89 . 1 . 1 17 17 HIS HA H 1 4.494 0.000 . . . . . . A 17 HIS HA . 36126 1 90 . 1 . 1 17 17 HIS HB2 H 1 3.031 0.000 . . . . . . A 17 HIS HB2 . 36126 1 91 . 1 . 1 17 17 HIS HB3 H 1 2.940 0.000 . . . . . . A 17 HIS HB3 . 36126 1 92 . 1 . 1 18 18 ILE H H 1 8.118 0.000 . . . . . . A 18 ILE H . 36126 1 93 . 1 . 1 18 18 ILE HA H 1 3.951 0.000 . . . . . . A 18 ILE HA . 36126 1 94 . 1 . 1 18 18 ILE HB H 1 1.660 0.000 . . . . . . A 18 ILE HB . 36126 1 95 . 1 . 1 18 18 ILE HG12 H 1 1.253 0.000 . . . . . . A 18 ILE HG12 . 36126 1 96 . 1 . 1 18 18 ILE HG13 H 1 0.969 0.000 . . . . . . A 18 ILE HG13 . 36126 1 97 . 1 . 1 18 18 ILE HG21 H 1 0.714 0.000 . . . . . . A 18 ILE HG21 . 36126 1 98 . 1 . 1 18 18 ILE HG22 H 1 0.714 0.000 . . . . . . A 18 ILE HG22 . 36126 1 99 . 1 . 1 18 18 ILE HG23 H 1 0.714 0.000 . . . . . . A 18 ILE HG23 . 36126 1 100 . 1 . 1 18 18 ILE HD11 H 1 0.636 0.000 . . . . . . A 18 ILE HD11 . 36126 1 101 . 1 . 1 18 18 ILE HD12 H 1 0.636 0.000 . . . . . . A 18 ILE HD12 . 36126 1 102 . 1 . 1 18 18 ILE HD13 H 1 0.636 0.000 . . . . . . A 18 ILE HD13 . 36126 1 103 . 1 . 1 19 19 ARG H H 1 7.925 0.000 . . . . . . A 19 ARG H . 36126 1 104 . 1 . 1 19 19 ARG HA H 1 3.957 0.000 . . . . . . A 19 ARG HA . 36126 1 105 . 1 . 1 19 19 ARG HB2 H 1 1.630 0.000 . . . . . . A 19 ARG HB2 . 36126 1 106 . 1 . 1 19 19 ARG HB3 H 1 1.516 0.000 . . . . . . A 19 ARG HB3 . 36126 1 107 . 1 . 1 19 19 ARG HG2 H 1 1.386 0.000 . . . . . . A 19 ARG HG2 . 36126 1 108 . 1 . 1 19 19 ARG HD2 H 1 2.986 0.000 . . . . . . A 19 ARG HD2 . 36126 1 stop_ save_