################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17642 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 17642 1 3 '2D 1H-1H NOESY' . . . 17642 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 3 3 THR H H 1 7.4261 . . 1 . . . A 3 THR H . 17642 1 2 . 1 1 3 3 THR HA H 1 4.5359 . . 1 . . . A 3 THR HA . 17642 1 3 . 1 1 3 3 THR HB H 1 4.3750 . . 1 . . . A 3 THR HB . 17642 1 4 . 1 1 3 3 THR HG21 H 1 1.4925 . . 1 . . . A 3 THR HG1 . 17642 1 5 . 1 1 3 3 THR HG22 H 1 1.4925 . . 1 . . . A 3 THR HG1 . 17642 1 6 . 1 1 3 3 THR HG23 H 1 1.4925 . . 1 . . . A 3 THR HG1 . 17642 1 7 . 1 1 4 4 LEU H H 1 8.3521 . . 1 . . . A 4 LEU H . 17642 1 8 . 1 1 4 4 LEU HA H 1 4.3660 . . 1 . . . A 4 LEU HA . 17642 1 9 . 1 1 4 4 LEU HB3 H 1 1.8934 . . 2 . . . A 4 LEU HB3 . 17642 1 10 . 1 1 4 4 LEU HG H 1 1.7188 . . 1 . . . A 4 LEU HG . 17642 1 11 . 1 1 4 4 LEU HD11 H 1 1.1435 . . 2 . . . A 4 LEU HD11 . 17642 1 12 . 1 1 4 4 LEU HD12 H 1 1.1435 . . 2 . . . A 4 LEU HD12 . 17642 1 13 . 1 1 4 4 LEU HD13 H 1 1.1435 . . 2 . . . A 4 LEU HD13 . 17642 1 14 . 1 1 5 5 GLU H H 1 8.1983 . . 1 . . . A 5 GLU H . 17642 1 15 . 1 1 5 5 GLU HA H 1 4.1952 . . 1 . . . A 5 GLU HA . 17642 1 16 . 1 1 5 5 GLU HB2 H 1 2.2704 . . 2 . . . A 5 GLU HB2 . 17642 1 17 . 1 1 5 5 GLU HB3 H 1 2.3606 . . 2 . . . A 5 GLU HB3 . 17642 1 18 . 1 1 5 5 GLU HG3 H 1 2.5452 . . 2 . . . A 5 GLU HG3 . 17642 1 19 . 1 1 6 6 LYS H H 1 7.8994 . . 1 . . . A 6 LYS H . 17642 1 20 . 1 1 6 6 LYS HA H 1 4.2038 . . 1 . . . A 6 LYS HA . 17642 1 21 . 1 1 6 6 LYS HB3 H 1 2.7591 . . 2 . . . A 6 LYS HB3 . 17642 1 22 . 1 1 6 6 LYS HG3 H 1 1.8099 . . 2 . . . A 6 LYS HG3 . 17642 1 23 . 1 1 7 7 LEU H H 1 8.1377 . . 1 . . . A 7 LEU H . 17642 1 24 . 1 1 7 7 LEU HA H 1 4.2624 . . 1 . . . A 7 LEU HA . 17642 1 25 . 1 1 7 7 LEU HB3 H 1 2.0042 . . 2 . . . A 7 LEU HB3 . 17642 1 26 . 1 1 7 7 LEU HG H 1 1.8651 . . 1 . . . A 7 LEU HG . 17642 1 27 . 1 1 7 7 LEU HD11 H 1 1.0551 . . 2 . . . A 7 LEU HD11 . 17642 1 28 . 1 1 7 7 LEU HD12 H 1 1.0551 . . 2 . . . A 7 LEU HD12 . 17642 1 29 . 1 1 7 7 LEU HD13 H 1 1.0551 . . 2 . . . A 7 LEU HD13 . 17642 1 30 . 1 1 8 8 MET H H 1 8.6460 . . 1 . . . A 8 MET H . 17642 1 31 . 1 1 8 8 MET HA H 1 4.4874 . . 1 . . . A 8 MET HA . 17642 1 32 . 1 1 8 8 MET HB3 H 1 2.4575 . . 2 . . . A 8 MET HB3 . 17642 1 33 . 1 1 8 8 MET HG3 H 1 2.8206 . . 2 . . . A 8 MET HG3 . 17642 1 34 . 1 1 9 9 LYS H H 1 8.2325 . . 1 . . . A 9 LYS H . 17642 1 35 . 1 1 9 9 LYS HA H 1 4.3607 . . 1 . . . A 9 LYS HA . 17642 1 36 . 1 1 9 9 LYS HB2 H 1 2.1665 . . 2 . . . A 9 LYS HB2 . 17642 1 37 . 1 1 9 9 LYS HB3 H 1 2.2257 . . 2 . . . A 9 LYS HB3 . 17642 1 38 . 1 1 9 9 LYS HG3 H 1 1.7509 . . 2 . . . A 9 LYS HG3 . 17642 1 39 . 1 1 9 9 LYS HD3 H 1 2.3425 . . 2 . . . A 9 LYS HD3 . 17642 1 40 . 1 1 10 10 ALA H H 1 8.4028 . . 1 . . . A 10 ALA H . 17642 1 41 . 1 1 10 10 ALA HA H 1 4.3502 . . 1 . . . A 10 ALA HA . 17642 1 42 . 1 1 10 10 ALA HB1 H 1 1.7267 . . 1 . . . A 10 ALA HB1 . 17642 1 43 . 1 1 10 10 ALA HB2 H 1 1.7267 . . 1 . . . A 10 ALA HB2 . 17642 1 44 . 1 1 10 10 ALA HB3 H 1 1.7267 . . 1 . . . A 10 ALA HB3 . 17642 1 45 . 1 1 11 11 PHE H H 1 8.6854 . . 1 . . . A 11 PHE H . 17642 1 46 . 1 1 11 11 PHE HA H 1 4.5939 . . 1 . . . A 11 PHE HA . 17642 1 47 . 1 1 11 11 PHE HB3 H 1 3.4861 . . 2 . . . A 11 PHE HB3 . 17642 1 48 . 1 1 11 11 PHE HE2 H 1 7.4693 . . 3 . . . A 11 PHE HE2 . 17642 1 49 . 1 1 12 12 GLU H H 1 8.8410 . . 1 . . . A 12 GLU H . 17642 1 50 . 1 1 12 12 GLU HA H 1 4.5920 . . 1 . . . A 12 GLU HA . 17642 1 51 . 1 1 12 12 GLU HB2 H 1 2.4169 . . 2 . . . A 12 GLU HB2 . 17642 1 52 . 1 1 12 12 GLU HB3 H 1 3.0811 . . 2 . . . A 12 GLU HB3 . 17642 1 53 . 1 1 12 12 GLU HG2 H 1 2.6071 . . 2 . . . A 12 GLU HG2 . 17642 1 54 . 1 1 12 12 GLU HG3 H 1 2.6875 . . 2 . . . A 12 GLU HG3 . 17642 1 55 . 1 1 13 13 SER H H 1 8.6378 . . 1 . . . A 13 SER H . 17642 1 56 . 1 1 13 13 SER HA H 1 4.2021 . . 1 . . . A 13 SER HA . 17642 1 57 . 1 1 14 14 LEU H H 1 8.2859 . . 1 . . . A 14 LEU H . 17642 1 58 . 1 1 14 14 LEU HA H 1 4.4890 . . 1 . . . A 14 LEU HA . 17642 1 59 . 1 1 14 14 LEU HG H 1 2.4246 . . 1 . . . A 14 LEU HG . 17642 1 60 . 1 1 15 15 LYS H H 1 8.2515 . . 1 . . . A 15 LYS H . 17642 1 61 . 1 1 15 15 LYS HA H 1 4.4096 . . 1 . . . A 15 LYS HA . 17642 1 62 . 1 1 15 15 LYS HB2 H 1 2.0279 . . 2 . . . A 15 LYS HB2 . 17642 1 63 . 1 1 15 15 LYS HB3 H 1 2.0643 . . 2 . . . A 15 LYS HB3 . 17642 1 64 . 1 1 15 15 LYS HG3 H 1 1.3330 . . 2 . . . A 15 LYS HG3 . 17642 1 65 . 1 1 15 15 LYS HD3 H 1 1.8357 . . 2 . . . A 15 LYS HD3 . 17642 1 66 . 1 1 16 16 SER H H 1 8.1464 . . 1 . . . A 16 SER H . 17642 1 67 . 1 1 16 16 SER HA H 1 4.2772 . . 1 . . . A 16 SER HA . 17642 1 68 . 1 1 16 16 SER HB3 H 1 4.0260 . . 2 . . . A 16 SER HB3 . 17642 1 69 . 1 1 17 17 PHE H H 1 7.9867 . . 1 . . . A 17 PHE H . 17642 1 70 . 1 1 17 17 PHE HA H 1 4.5152 . . 1 . . . A 17 PHE HA . 17642 1 71 . 1 1 17 17 PHE HB2 H 1 3.3103 . . 2 . . . A 17 PHE HB2 . 17642 1 72 . 1 1 17 17 PHE HB3 H 1 3.4616 . . 2 . . . A 17 PHE HB3 . 17642 1 73 . 1 1 17 17 PHE HD1 H 1 7.4748 . . 3 . . . . 17 PHE HD1 . 17642 1 74 . 1 1 17 17 PHE HE1 H 1 7.5267 . . 3 . . . . 17 PHE HE1 . 17642 1 stop_ save_