################################### # 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 34272 _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' . . . 34272 1 2 '2D 1H-1H NOESY' . . . 34272 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 LYS HA H 1 4.078 0.020 . . . . . . A 1 LYS HA . 34272 1 2 . 1 . 1 1 1 LYS HB2 H 1 2.025 0.020 . . . . . . A 1 LYS HB2 . 34272 1 3 . 1 . 1 1 1 LYS HB3 H 1 2.025 0.020 . . . . . . A 1 LYS HB3 . 34272 1 4 . 1 . 1 1 1 LYS HG2 H 1 1.534 0.020 . . . . . . A 1 LYS HG2 . 34272 1 5 . 1 . 1 1 1 LYS HG3 H 1 1.534 0.020 . . . . . . A 1 LYS HG3 . 34272 1 6 . 1 . 1 1 1 LYS HD2 H 1 1.740 0.020 . . . . . . A 1 LYS HD2 . 34272 1 7 . 1 . 1 1 1 LYS HD3 H 1 1.740 0.020 . . . . . . A 1 LYS HD3 . 34272 1 8 . 1 . 1 1 1 LYS HE2 H 1 3.033 0.020 . . . . . . A 1 LYS HE2 . 34272 1 9 . 1 . 1 1 1 LYS HE3 H 1 3.033 0.020 . . . . . . A 1 LYS HE3 . 34272 1 10 . 1 . 1 2 2 LYS H H 1 8.403 0.020 . . . . . . A 2 LYS H . 34272 1 11 . 1 . 1 2 2 LYS HA H 1 4.445 0.020 . . . . . . A 2 LYS HA . 34272 1 12 . 1 . 1 2 2 LYS HB2 H 1 1.850 0.020 . . . . . . A 2 LYS HB2 . 34272 1 13 . 1 . 1 2 2 LYS HB3 H 1 1.850 0.020 . . . . . . A 2 LYS HB3 . 34272 1 14 . 1 . 1 2 2 LYS HG2 H 1 1.486 0.020 . . . . . . A 2 LYS HG2 . 34272 1 15 . 1 . 1 2 2 LYS HG3 H 1 1.486 0.020 . . . . . . A 2 LYS HG3 . 34272 1 16 . 1 . 1 2 2 LYS HD2 H 1 1.731 0.020 . . . . . . A 2 LYS HD2 . 34272 1 17 . 1 . 1 2 2 LYS HD3 H 1 1.731 0.020 . . . . . . A 2 LYS HD3 . 34272 1 18 . 1 . 1 2 2 LYS HE2 H 1 3.004 0.020 . . . . . . A 2 LYS HE2 . 34272 1 19 . 1 . 1 2 2 LYS HE3 H 1 3.004 0.020 . . . . . . A 2 LYS HE3 . 34272 1 20 . 1 . 1 3 3 LEU H H 1 8.129 0.020 . . . . . . A 3 LEU H . 34272 1 21 . 1 . 1 3 3 LEU HA H 1 4.297 0.020 . . . . . . A 3 LEU HA . 34272 1 22 . 1 . 1 3 3 LEU HB2 H 1 1.788 0.020 . . . . . . A 3 LEU HB2 . 34272 1 23 . 1 . 1 3 3 LEU HB3 H 1 1.788 0.020 . . . . . . A 3 LEU HB3 . 34272 1 24 . 1 . 1 3 3 LEU HG H 1 1.659 0.020 . . . . . . A 3 LEU HG . 34272 1 25 . 1 . 1 4 4 LEU H H 1 8.267 0.020 . . . . . . A 4 LEU H . 34272 1 26 . 1 . 1 4 4 LEU HA H 1 4.281 0.020 . . . . . . A 4 LEU HA . 34272 1 27 . 1 . 1 4 4 LEU HB2 H 1 1.746 0.020 . . . . . . A 4 LEU HB2 . 34272 1 28 . 1 . 1 4 4 LEU HB3 H 1 1.746 0.020 . . . . . . A 4 LEU HB3 . 34272 1 29 . 1 . 1 4 4 LEU HG H 1 1.596 0.020 . . . . . . A 4 LEU HG . 34272 1 30 . 1 . 1 4 4 LEU HD11 H 1 0.953 0.020 . . . . . . A 4 LEU HD11 . 34272 1 31 . 1 . 1 4 4 LEU HD12 H 1 0.953 0.020 . . . . . . A 4 LEU HD12 . 34272 1 32 . 1 . 1 4 4 LEU HD13 H 1 0.953 0.020 . . . . . . A 4 LEU HD13 . 34272 1 33 . 1 . 1 4 4 LEU HD21 H 1 0.896 0.020 . . . . . . A 4 LEU HD21 . 34272 1 34 . 1 . 1 4 4 LEU HD22 H 1 0.896 0.020 . . . . . . A 4 LEU HD22 . 34272 1 35 . 1 . 1 4 4 LEU HD23 H 1 0.896 0.020 . . . . . . A 4 LEU HD23 . 34272 1 36 . 1 . 1 5 5 PRO HA H 1 4.314 0.020 . . . . . . A 5 PRO HA . 34272 1 37 . 1 . 1 5 5 PRO HB2 H 1 2.312 0.020 . . . . . . A 5 PRO HB2 . 34272 1 38 . 1 . 1 5 5 PRO HB3 H 1 2.054 0.020 . . . . . . A 5 PRO HB3 . 34272 1 39 . 1 . 1 5 5 PRO HG2 H 1 1.932 0.020 . . . . . . A 5 PRO HG2 . 34272 1 40 . 1 . 1 5 5 PRO HG3 H 1 1.862 0.020 . . . . . . A 5 PRO HG3 . 34272 1 41 . 1 . 1 5 5 PRO HD2 H 1 3.608 0.020 . . . . . . A 5 PRO HD2 . 34272 1 42 . 1 . 1 5 5 PRO HD3 H 1 3.608 0.020 . . . . . . A 5 PRO HD3 . 34272 1 43 . 1 . 1 6 6 ILE H H 1 7.436 0.020 . . . . . . A 6 ILE H . 34272 1 44 . 1 . 1 6 6 ILE HA H 1 3.903 0.020 . . . . . . A 6 ILE HA . 34272 1 45 . 1 . 1 6 6 ILE HB H 1 2.127 0.020 . . . . . . A 6 ILE HB . 34272 1 46 . 1 . 1 6 6 ILE HG12 H 1 1.728 0.020 . . . . . . A 6 ILE HG12 . 34272 1 47 . 1 . 1 6 6 ILE HG13 H 1 1.236 0.020 . . . . . . A 6 ILE HG13 . 34272 1 48 . 1 . 1 6 6 ILE HG21 H 1 0.922 0.020 . . . . . . A 6 ILE HG21 . 34272 1 49 . 1 . 1 6 6 ILE HG22 H 1 0.922 0.020 . . . . . . A 6 ILE HG22 . 34272 1 50 . 1 . 1 6 6 ILE HG23 H 1 0.922 0.020 . . . . . . A 6 ILE HG23 . 34272 1 51 . 1 . 1 7 7 VAL H H 1 7.844 0.020 . . . . . . A 7 VAL H . 34272 1 52 . 1 . 1 7 7 VAL HA H 1 3.579 0.020 . . . . . . A 7 VAL HA . 34272 1 53 . 1 . 1 7 7 VAL HB H 1 2.260 0.020 . . . . . . A 7 VAL HB . 34272 1 54 . 1 . 1 7 7 VAL HG11 H 1 1.047 0.020 . . . . . . A 7 VAL HG11 . 34272 1 55 . 1 . 1 7 7 VAL HG12 H 1 1.047 0.020 . . . . . . A 7 VAL HG12 . 34272 1 56 . 1 . 1 7 7 VAL HG13 H 1 1.047 0.020 . . . . . . A 7 VAL HG13 . 34272 1 57 . 1 . 1 7 7 VAL HG21 H 1 0.966 0.020 . . . . . . A 7 VAL HG21 . 34272 1 58 . 1 . 1 7 7 VAL HG22 H 1 0.966 0.020 . . . . . . A 7 VAL HG22 . 34272 1 59 . 1 . 1 7 7 VAL HG23 H 1 0.966 0.020 . . . . . . A 7 VAL HG23 . 34272 1 60 . 1 . 1 8 8 ALA H H 1 8.263 0.020 . . . . . . A 8 ALA H . 34272 1 61 . 1 . 1 8 8 ALA HA H 1 4.042 0.020 . . . . . . A 8 ALA HA . 34272 1 62 . 1 . 1 8 8 ALA HB1 H 1 1.451 0.020 . . . . . . A 8 ALA HB1 . 34272 1 63 . 1 . 1 8 8 ALA HB2 H 1 1.451 0.020 . . . . . . A 8 ALA HB2 . 34272 1 64 . 1 . 1 8 8 ALA HB3 H 1 1.451 0.020 . . . . . . A 8 ALA HB3 . 34272 1 65 . 1 . 1 9 9 ASN H H 1 7.866 0.020 . . . . . . A 9 ASN H . 34272 1 66 . 1 . 1 9 9 ASN HA H 1 4.551 0.020 . . . . . . A 9 ASN HA . 34272 1 67 . 1 . 1 9 9 ASN HB2 H 1 2.854 0.020 . . . . . . A 9 ASN HB2 . 34272 1 68 . 1 . 1 9 9 ASN HB3 H 1 2.913 0.020 . . . . . . A 9 ASN HB3 . 34272 1 69 . 1 . 1 10 10 LEU H H 1 8.337 0.020 . . . . . . A 10 LEU H . 34272 1 70 . 1 . 1 10 10 LEU HA H 1 4.084 0.020 . . . . . . A 10 LEU HA . 34272 1 71 . 1 . 1 10 10 LEU HB2 H 1 1.930 0.020 . . . . . . A 10 LEU HB2 . 34272 1 72 . 1 . 1 10 10 LEU HB3 H 1 1.930 0.020 . . . . . . A 10 LEU HB3 . 34272 1 73 . 1 . 1 10 10 LEU HG H 1 1.528 0.020 . . . . . . A 10 LEU HG . 34272 1 74 . 1 . 1 11 11 LEU H H 1 7.795 0.020 . . . . . . A 11 LEU H . 34272 1 75 . 1 . 1 11 11 LEU HA H 1 4.186 0.020 . . . . . . A 11 LEU HA . 34272 1 76 . 1 . 1 11 11 LEU HB2 H 1 1.869 0.020 . . . . . . A 11 LEU HB2 . 34272 1 77 . 1 . 1 11 11 LEU HB3 H 1 1.869 0.020 . . . . . . A 11 LEU HB3 . 34272 1 78 . 1 . 1 11 11 LEU HG H 1 1.620 0.020 . . . . . . A 11 LEU HG . 34272 1 79 . 1 . 1 12 12 LYS H H 1 8.391 0.020 . . . . . . A 12 LYS H . 34272 1 80 . 1 . 1 12 12 LYS HA H 1 3.868 0.020 . . . . . . A 12 LYS HA . 34272 1 81 . 1 . 1 12 12 LYS HB2 H 1 1.959 0.020 . . . . . . A 12 LYS HB2 . 34272 1 82 . 1 . 1 12 12 LYS HB3 H 1 1.852 0.020 . . . . . . A 12 LYS HB3 . 34272 1 83 . 1 . 1 12 12 LYS HG2 H 1 1.541 0.020 . . . . . . A 12 LYS HG2 . 34272 1 84 . 1 . 1 12 12 LYS HG3 H 1 1.439 0.020 . . . . . . A 12 LYS HG3 . 34272 1 85 . 1 . 1 12 12 LYS HD2 H 1 1.662 0.020 . . . . . . A 12 LYS HD2 . 34272 1 86 . 1 . 1 12 12 LYS HD3 H 1 1.662 0.020 . . . . . . A 12 LYS HD3 . 34272 1 87 . 1 . 1 12 12 LYS HE2 H 1 2.950 0.020 . . . . . . A 12 LYS HE2 . 34272 1 88 . 1 . 1 12 12 LYS HE3 H 1 2.950 0.020 . . . . . . A 12 LYS HE3 . 34272 1 89 . 1 . 1 13 13 SER H H 1 7.722 0.020 . . . . . . A 13 SER H . 34272 1 90 . 1 . 1 13 13 SER HA H 1 4.233 0.020 . . . . . . A 13 SER HA . 34272 1 91 . 1 . 1 13 13 SER HB2 H 1 3.996 0.020 . . . . . . A 13 SER HB2 . 34272 1 92 . 1 . 1 13 13 SER HB3 H 1 3.996 0.020 . . . . . . A 13 SER HB3 . 34272 1 93 . 1 . 1 14 14 LEU H H 1 7.745 0.020 . . . . . . A 14 LEU H . 34272 1 94 . 1 . 1 14 14 LEU HA H 1 4.202 0.020 . . . . . . A 14 LEU HA . 34272 1 95 . 1 . 1 14 14 LEU HB2 H 1 1.774 0.020 . . . . . . A 14 LEU HB2 . 34272 1 96 . 1 . 1 14 14 LEU HB3 H 1 1.774 0.020 . . . . . . A 14 LEU HB3 . 34272 1 97 . 1 . 1 14 14 LEU HG H 1 1.594 0.020 . . . . . . A 14 LEU HG . 34272 1 stop_ save_