################################### # 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 36124 _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 NOESY' 1 $sample_1 isotropic 36124 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 LEU H H 1 8.654 0.000 . . . . . . A 2 LEU H . 36124 1 2 . 1 . 1 2 2 LEU HA H 1 4.668 0.000 . . . . . . A 2 LEU HA . 36124 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.638 0.000 . . . . . . A 2 LEU HB2 . 36124 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.559 0.000 . . . . . . A 2 LEU HB3 . 36124 1 5 . 1 . 1 2 2 LEU HG H 1 1.464 0.000 . . . . . . A 2 LEU HG . 36124 1 6 . 1 . 1 2 2 LEU HD11 H 1 0.927 0.000 . . . . . . A 2 LEU HD11 . 36124 1 7 . 1 . 1 2 2 LEU HD12 H 1 0.927 0.000 . . . . . . A 2 LEU HD12 . 36124 1 8 . 1 . 1 2 2 LEU HD13 H 1 0.927 0.000 . . . . . . A 2 LEU HD13 . 36124 1 9 . 1 . 1 2 2 LEU HD21 H 1 0.856 0.000 . . . . . . A 2 LEU HD21 . 36124 1 10 . 1 . 1 2 2 LEU HD22 H 1 0.856 0.000 . . . . . . A 2 LEU HD22 . 36124 1 11 . 1 . 1 2 2 LEU HD23 H 1 0.856 0.000 . . . . . . A 2 LEU HD23 . 36124 1 12 . 1 . 1 4 4 LYS H H 1 8.503 0.000 . . . . . . A 4 LYS H . 36124 1 13 . 1 . 1 4 4 LYS HA H 1 4.193 0.000 . . . . . . A 4 LYS HA . 36124 1 14 . 1 . 1 4 4 LYS HB2 H 1 1.707 0.000 . . . . . . A 4 LYS HB2 . 36124 1 15 . 1 . 1 4 4 LYS HG2 H 1 1.335 0.000 . . . . . . A 4 LYS HG2 . 36124 1 16 . 1 . 1 4 4 LYS HD2 H 1 1.438 0.000 . . . . . . A 4 LYS HD2 . 36124 1 17 . 1 . 1 4 4 LYS HE2 H 1 2.966 0.000 . . . . . . A 4 LYS HE2 . 36124 1 18 . 1 . 1 5 5 LEU H H 1 8.295 0.000 . . . . . . A 5 LEU H . 36124 1 19 . 1 . 1 5 5 LEU HA H 1 4.315 0.000 . . . . . . A 5 LEU HA . 36124 1 20 . 1 . 1 5 5 LEU HB2 H 1 1.553 0.000 . . . . . . A 5 LEU HB2 . 36124 1 21 . 1 . 1 5 5 LEU HB3 H 1 1.444 0.000 . . . . . . A 5 LEU HB3 . 36124 1 22 . 1 . 1 5 5 LEU HG H 1 1.334 0.000 . . . . . . A 5 LEU HG . 36124 1 23 . 1 . 1 5 5 LEU HD21 H 1 0.840 0.000 . . . . . . A 5 LEU HD21 . 36124 1 24 . 1 . 1 5 5 LEU HD22 H 1 0.840 0.000 . . . . . . A 5 LEU HD22 . 36124 1 25 . 1 . 1 5 5 LEU HD23 H 1 0.840 0.000 . . . . . . A 5 LEU HD23 . 36124 1 26 . 1 . 1 6 6 PHE H H 1 8.391 0.000 . . . . . . A 6 PHE H . 36124 1 27 . 1 . 1 6 6 PHE HA H 1 4.581 0.000 . . . . . . A 6 PHE HA . 36124 1 28 . 1 . 1 6 6 PHE HB2 H 1 3.137 0.000 . . . . . . A 6 PHE HB2 . 36124 1 29 . 1 . 1 6 6 PHE HB3 H 1 3.003 0.000 . . . . . . A 6 PHE HB3 . 36124 1 30 . 1 . 1 7 7 ALA H H 1 8.255 0.000 . . . . . . A 7 ALA H . 36124 1 31 . 1 . 1 7 7 ALA HA H 1 4.281 0.000 . . . . . . A 7 ALA HA . 36124 1 32 . 1 . 1 7 7 ALA HB1 H 1 1.338 0.000 . . . . . . A 7 ALA HB1 . 36124 1 33 . 1 . 1 7 7 ALA HB2 H 1 1.338 0.000 . . . . . . A 7 ALA HB2 . 36124 1 34 . 1 . 1 7 7 ALA HB3 H 1 1.338 0.000 . . . . . . A 7 ALA HB3 . 36124 1 35 . 1 . 1 8 8 LYS H H 1 8.385 0.000 . . . . . . A 8 LYS H . 36124 1 36 . 1 . 1 8 8 LYS HA H 1 4.273 0.000 . . . . . . A 8 LYS HA . 36124 1 37 . 1 . 1 8 8 LYS HB2 H 1 1.788 0.000 . . . . . . A 8 LYS HB2 . 36124 1 38 . 1 . 1 8 8 LYS HB3 H 1 1.709 0.000 . . . . . . A 8 LYS HB3 . 36124 1 39 . 1 . 1 8 8 LYS HG2 H 1 1.275 0.000 . . . . . . A 8 LYS HG2 . 36124 1 40 . 1 . 1 8 8 LYS HD2 H 1 1.480 0.000 . . . . . . A 8 LYS HD2 . 36124 1 41 . 1 . 1 8 8 LYS HD3 H 1 1.401 0.000 . . . . . . A 8 LYS HD3 . 36124 1 42 . 1 . 1 9 9 ILE H H 1 8.426 0.000 . . . . . . A 9 ILE H . 36124 1 43 . 1 . 1 9 9 ILE HA H 1 4.238 0.000 . . . . . . A 9 ILE HA . 36124 1 44 . 1 . 1 9 9 ILE HB H 1 1.868 0.000 . . . . . . A 9 ILE HB . 36124 1 45 . 1 . 1 9 9 ILE HG12 H 1 1.527 0.000 . . . . . . A 9 ILE HG12 . 36124 1 46 . 1 . 1 9 9 ILE HG13 H 1 1.219 0.000 . . . . . . A 9 ILE HG13 . 36124 1 47 . 1 . 1 9 9 ILE HG21 H 1 0.898 0.000 . . . . . . A 9 ILE HG21 . 36124 1 48 . 1 . 1 9 9 ILE HG22 H 1 0.898 0.000 . . . . . . A 9 ILE HG22 . 36124 1 49 . 1 . 1 9 9 ILE HG23 H 1 0.898 0.000 . . . . . . A 9 ILE HG23 . 36124 1 50 . 1 . 1 9 9 ILE HD11 H 1 0.776 0.000 . . . . . . A 9 ILE HD11 . 36124 1 51 . 1 . 1 9 9 ILE HD12 H 1 0.776 0.000 . . . . . . A 9 ILE HD12 . 36124 1 52 . 1 . 1 9 9 ILE HD13 H 1 0.776 0.000 . . . . . . A 9 ILE HD13 . 36124 1 53 . 1 . 1 10 10 THR H H 1 8.502 0.000 . . . . . . A 10 THR H . 36124 1 54 . 1 . 1 10 10 THR HA H 1 4.360 0.000 . . . . . . A 10 THR HA . 36124 1 55 . 1 . 1 10 10 THR HG21 H 1 1.193 0.000 . . . . . . A 10 THR HG21 . 36124 1 56 . 1 . 1 10 10 THR HG22 H 1 1.193 0.000 . . . . . . A 10 THR HG22 . 36124 1 57 . 1 . 1 10 10 THR HG23 H 1 1.193 0.000 . . . . . . A 10 THR HG23 . 36124 1 58 . 1 . 1 11 11 LYS H H 1 8.535 0.000 . . . . . . A 11 LYS H . 36124 1 59 . 1 . 1 11 11 LYS HA H 1 4.295 0.000 . . . . . . A 11 LYS HA . 36124 1 60 . 1 . 1 11 11 LYS HB2 H 1 1.836 0.000 . . . . . . A 11 LYS HB2 . 36124 1 61 . 1 . 1 11 11 LYS HB3 H 1 1.727 0.000 . . . . . . A 11 LYS HB3 . 36124 1 62 . 1 . 1 11 11 LYS HG2 H 1 1.193 0.000 . . . . . . A 11 LYS HG2 . 36124 1 63 . 1 . 1 11 11 LYS HD2 H 1 1.418 0.000 . . . . . . A 11 LYS HD2 . 36124 1 64 . 1 . 1 11 11 LYS HD3 H 1 1.348 0.000 . . . . . . A 11 LYS HD3 . 36124 1 65 . 1 . 1 11 11 LYS HE2 H 1 2.998 0.000 . . . . . . A 11 LYS HE2 . 36124 1 66 . 1 . 1 12 12 LYS H H 1 8.520 0.000 . . . . . . A 12 LYS H . 36124 1 67 . 1 . 1 12 12 LYS HA H 1 4.231 0.000 . . . . . . A 12 LYS HA . 36124 1 68 . 1 . 1 12 12 LYS HB2 H 1 1.707 0.000 . . . . . . A 12 LYS HB2 . 36124 1 69 . 1 . 1 12 12 LYS HB3 H 1 1.585 0.000 . . . . . . A 12 LYS HB3 . 36124 1 70 . 1 . 1 12 12 LYS HG2 H 1 1.192 0.000 . . . . . . A 12 LYS HG2 . 36124 1 71 . 1 . 1 12 12 LYS HD2 H 1 1.412 0.000 . . . . . . A 12 LYS HD2 . 36124 1 72 . 1 . 1 12 12 LYS HD3 H 1 1.341 0.000 . . . . . . A 12 LYS HD3 . 36124 1 73 . 1 . 1 12 12 LYS HE2 H 1 2.992 0.000 . . . . . . A 12 LYS HE2 . 36124 1 74 . 1 . 1 13 13 ASN H H 1 8.632 0.000 . . . . . . A 13 ASN H . 36124 1 75 . 1 . 1 13 13 ASN HA H 1 4.676 0.000 . . . . . . A 13 ASN HA . 36124 1 76 . 1 . 1 13 13 ASN HB2 H 1 2.845 0.000 . . . . . . A 13 ASN HB2 . 36124 1 77 . 1 . 1 13 13 ASN HB3 H 1 2.790 0.000 . . . . . . A 13 ASN HB3 . 36124 1 78 . 1 . 1 14 14 MET H H 1 8.481 0.000 . . . . . . A 14 MET H . 36124 1 79 . 1 . 1 14 14 MET HA H 1 4.488 0.000 . . . . . . A 14 MET HA . 36124 1 80 . 1 . 1 14 14 MET HB2 H 1 2.118 0.000 . . . . . . A 14 MET HB2 . 36124 1 81 . 1 . 1 14 14 MET HB3 H 1 1.964 0.000 . . . . . . A 14 MET HB3 . 36124 1 82 . 1 . 1 14 14 MET HG2 H 1 2.613 0.000 . . . . . . A 14 MET HG2 . 36124 1 83 . 1 . 1 14 14 MET HG3 H 1 2.529 0.000 . . . . . . A 14 MET HG3 . 36124 1 84 . 1 . 1 15 15 ALA H H 1 8.333 0.000 . . . . . . A 15 ALA H . 36124 1 85 . 1 . 1 15 15 ALA HA H 1 4.257 0.000 . . . . . . A 15 ALA HA . 36124 1 86 . 1 . 1 15 15 ALA HB1 H 1 1.354 0.000 . . . . . . A 15 ALA HB1 . 36124 1 87 . 1 . 1 15 15 ALA HB2 H 1 1.354 0.000 . . . . . . A 15 ALA HB2 . 36124 1 88 . 1 . 1 15 15 ALA HB3 H 1 1.354 0.000 . . . . . . A 15 ALA HB3 . 36124 1 89 . 1 . 1 16 16 HIS H H 1 8.546 0.000 . . . . . . A 16 HIS H . 36124 1 90 . 1 . 1 16 16 HIS HA H 1 4.694 0.000 . . . . . . A 16 HIS HA . 36124 1 91 . 1 . 1 16 16 HIS HB2 H 1 3.236 0.000 . . . . . . A 16 HIS HB2 . 36124 1 92 . 1 . 1 16 16 HIS HB3 H 1 3.159 0.000 . . . . . . A 16 HIS HB3 . 36124 1 93 . 1 . 1 17 17 ILE H H 1 8.331 0.000 . . . . . . A 17 ILE H . 36124 1 94 . 1 . 1 17 17 ILE HA H 1 4.167 0.000 . . . . . . A 17 ILE HA . 36124 1 95 . 1 . 1 17 17 ILE HB H 1 1.874 0.000 . . . . . . A 17 ILE HB . 36124 1 96 . 1 . 1 17 17 ILE HG12 H 1 1.181 0.000 . . . . . . A 17 ILE HG12 . 36124 1 97 . 1 . 1 17 17 ILE HG21 H 1 0.917 0.000 . . . . . . A 17 ILE HG21 . 36124 1 98 . 1 . 1 17 17 ILE HG22 H 1 0.917 0.000 . . . . . . A 17 ILE HG22 . 36124 1 99 . 1 . 1 17 17 ILE HG23 H 1 0.917 0.000 . . . . . . A 17 ILE HG23 . 36124 1 100 . 1 . 1 17 17 ILE HD11 H 1 0.763 0.000 . . . . . . A 17 ILE HD11 . 36124 1 101 . 1 . 1 17 17 ILE HD12 H 1 0.763 0.000 . . . . . . A 17 ILE HD12 . 36124 1 102 . 1 . 1 17 17 ILE HD13 H 1 0.763 0.000 . . . . . . A 17 ILE HD13 . 36124 1 103 . 1 . 1 18 18 ARG H H 1 8.130 0.000 . . . . . . A 18 ARG H . 36124 1 104 . 1 . 1 18 18 ARG HA H 1 4.178 0.000 . . . . . . A 18 ARG HA . 36124 1 105 . 1 . 1 18 18 ARG HB2 H 1 1.843 0.000 . . . . . . A 18 ARG HB2 . 36124 1 106 . 1 . 1 18 18 ARG HB3 H 1 1.724 0.000 . . . . . . A 18 ARG HB3 . 36124 1 107 . 1 . 1 18 18 ARG HG2 H 1 1.598 0.000 . . . . . . A 18 ARG HG2 . 36124 1 108 . 1 . 1 18 18 ARG HG3 H 1 1.519 0.000 . . . . . . A 18 ARG HG3 . 36124 1 109 . 1 . 1 18 18 ARG HD2 H 1 3.208 0.000 . . . . . . A 18 ARG HD2 . 36124 1 stop_ save_