################################### # 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 25478 _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' . . . 25478 1 2 '2D 1H-1H NOESY' . . . 25478 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 1 1 ARG HA H 1 4.16 . . 1 . . . A 1 ARG HA . 25478 1 2 . 1 1 1 1 ARG HB2 H 1 2.03 . . . . . . A 1 ARG HB2 . 25478 1 3 . 1 1 1 1 ARG HG2 H 1 1.69 . . . . . . A 1 ARG HG2 . 25478 1 4 . 1 1 1 1 ARG HG3 H 1 1.61 . . . . . . A 1 ARG HG3 . 25478 1 5 . 1 1 1 1 ARG HD2 H 1 3.19 . . . . . . A 1 ARG HD2 . 25478 1 6 . 1 1 1 1 ARG HE H 1 7.26 . . 1 . . . A 1 ARG HE . 25478 1 7 . 1 1 2 2 SER H H 1 8.72 . . 1 . . . A 2 SER H . 25478 1 8 . 1 1 2 2 SER HA H 1 4.37 . . 1 . . . A 2 SER HA . 25478 1 9 . 1 1 2 2 SER HB2 H 1 3.86 . . . . . . A 2 SER HB2 . 25478 1 10 . 1 1 3 3 LYS H H 1 8.10 . . 1 . . . A 3 LYS H . 25478 1 11 . 1 1 3 3 LYS HA H 1 4.30 . . 1 . . . A 3 LYS HA . 25478 1 12 . 1 1 3 3 LYS HB2 H 1 1.80 . . . . . . A 3 LYS HB2 . 25478 1 13 . 1 1 3 3 LYS HB3 H 1 1.72 . . . . . . A 3 LYS HB3 . 25478 1 14 . 1 1 3 3 LYS HG2 H 1 1.30 . . . . . . A 3 LYS HG2 . 25478 1 15 . 1 1 3 3 LYS HD2 H 1 1.61 . . . . . . A 3 LYS HD2 . 25478 1 16 . 1 1 3 3 LYS HE2 H 1 3.13 . . . . . . A 3 LYS HE2 . 25478 1 17 . 1 1 4 4 ASP H H 1 8.19 . . 1 . . . A 4 ASP H . 25478 1 18 . 1 1 4 4 ASP HA H 1 4.68 . . 1 . . . A 4 ASP HA . 25478 1 19 . 1 1 4 4 ASP HB2 H 1 2.87 . . . . . . A 4 ASP HB2 . 25478 1 20 . 1 1 4 4 ASP HB3 H 1 2.75 . . . . . . A 4 ASP HB3 . 25478 1 21 . 1 1 5 5 LEU H H 1 8.29 . . 1 . . . A 5 LEU H . 25478 1 22 . 1 1 5 5 LEU HA H 1 4.07 . . 1 . . . A 5 LEU HA . 25478 1 23 . 1 1 5 5 LEU HB2 H 1 1.78 . . . . . . A 5 LEU HB2 . 25478 1 24 . 1 1 5 5 LEU HG H 1 0.93 . . 1 . . . A 5 LEU HG . 25478 1 25 . 1 1 5 5 LEU HD11 H 1 0.86 . . . . . . A 5 LEU MD1 . 25478 1 26 . 1 1 5 5 LEU HD12 H 1 0.86 . . . . . . A 5 LEU MD1 . 25478 1 27 . 1 1 5 5 LEU HD13 H 1 0.86 . . . . . . A 5 LEU MD1 . 25478 1 28 . 1 1 6 6 ARG H H 1 7.99 . . 1 . . . A 6 ARG H . 25478 1 29 . 1 1 6 6 ARG HA H 1 3.92 . . 1 . . . A 6 ARG HA . 25478 1 30 . 1 1 6 6 ARG HB2 H 1 1.80 . . . . . . A 6 ARG HB2 . 25478 1 31 . 1 1 6 6 ARG HG2 H 1 1.58 . . . . . . A 6 ARG HG2 . 25478 1 32 . 1 1 6 6 ARG HD2 H 1 2.95 . . . . . . A 6 ARG HD2 . 25478 1 33 . 1 1 6 6 ARG HE H 1 7.33 . . 1 . . . A 6 ARG HE . 25478 1 34 . 1 1 7 7 HIS H H 1 7.72 . . 1 . . . A 7 HIS H . 25478 1 35 . 1 1 7 7 HIS HA H 1 4.45 . . 1 . . . A 7 HIS HA . 25478 1 36 . 1 1 7 7 HIS HB2 H 1 3.21 . . . . . . A 7 HIS HB2 . 25478 1 37 . 1 1 7 7 HIS HB3 H 1 3.18 . . . . . . A 7 HIS HB3 . 25478 1 38 . 1 1 7 7 HIS HD1 H 1 7.33 . . 1 . . . A 7 HIS HD1 . 25478 1 39 . 1 1 7 7 HIS HE1 H 1 7.12 . . 1 . . . A 7 HIS HE1 . 25478 1 40 . 1 1 8 8 ALA H H 1 8.04 . . 1 . . . A 8 ALA H . 25478 1 41 . 1 1 8 8 ALA HA H 1 4.18 . . 1 . . . A 8 ALA HA . 25478 1 42 . 1 1 8 8 ALA HB1 H 1 1.32 . . 1 . . . A 8 ALA MB . 25478 1 43 . 1 1 8 8 ALA HB2 H 1 1.32 . . 1 . . . A 8 ALA MB . 25478 1 44 . 1 1 8 8 ALA HB3 H 1 1.32 . . 1 . . . A 8 ALA MB . 25478 1 45 . 1 1 9 9 PHE H H 1 8.17 . . 1 . . . A 9 PHE H . 25478 1 46 . 1 1 9 9 PHE HA H 1 4.31 . . 1 . . . A 9 PHE HA . 25478 1 47 . 1 1 9 9 PHE HB2 H 1 3.23 . . . . . . A 9 PHE HB2 . 25478 1 48 . 1 1 9 9 PHE HB3 H 1 3.11 . . . . . . A 9 PHE HB3 . 25478 1 49 . 1 1 9 9 PHE HD1 H 1 7.25 . . . . . . A 9 PHE HD1 . 25478 1 50 . 1 1 9 9 PHE HE1 H 1 7.19 . . . . . . A 9 PHE HE1 . 25478 1 51 . 1 1 10 10 ARG H H 1 7.83 . . 1 . . . A 10 ARG H . 25478 1 52 . 1 1 10 10 ARG HA H 1 3.92 . . 1 . . . A 10 ARG HA . 25478 1 53 . 1 1 10 10 ARG HB2 H 1 1.88 . . . . . . A 10 ARG HB2 . 25478 1 54 . 1 1 10 10 ARG HD2 H 1 2.65 . . . . . . A 10 ARG HD2 . 25478 1 55 . 1 1 11 11 SEP H H 1 7.95 . . 1 . . . A 11 SEP H . 25478 1 56 . 1 1 11 11 SEP HA H 1 4.45 . . 1 . . . A 11 SEP HA . 25478 1 57 . 1 1 11 11 SEP HB2 H 1 4.11 . . . . . . A 11 SEP HB2 . 25478 1 58 . 1 1 12 12 MET H H 1 7.68 . . 1 . . . A 12 MET H . 25478 1 59 . 1 1 12 12 MET HA H 1 4.11 . . 1 . . . A 12 MET HA . 25478 1 60 . 1 1 12 12 MET HB2 H 1 1.88 . . . . . . A 12 MET HB2 . 25478 1 61 . 1 1 12 12 MET HG2 H 1 2.36 . . . . . . A 12 MET HG2 . 25478 1 62 . 1 1 12 12 MET HG3 H 1 2.23 . . . . . . A 12 MET HG3 . 25478 1 63 . 1 1 12 12 MET HE1 H 1 1.70 . . 1 . . . A 12 MET ME . 25478 1 64 . 1 1 12 12 MET HE2 H 1 1.70 . . 1 . . . A 12 MET ME . 25478 1 65 . 1 1 12 12 MET HE3 H 1 1.70 . . 1 . . . A 12 MET ME . 25478 1 66 . 1 1 13 13 PHE H H 1 7.63 . . 1 . . . A 13 PHE H . 25478 1 67 . 1 1 13 13 PHE HA H 1 4.71 . . 1 . . . A 13 PHE HA . 25478 1 68 . 1 1 13 13 PHE HB2 H 1 3.00 . . . . . . A 13 PHE HB2 . 25478 1 69 . 1 1 13 13 PHE HB3 H 1 2.71 . . . . . . A 13 PHE HB3 . 25478 1 70 . 1 1 13 13 PHE HZ H 1 7.11 . . 1 . . . A 13 PHE HZ . 25478 1 71 . 1 1 14 14 PRO HA H 1 4.45 . . 1 . . . A 14 PRO HA . 25478 1 72 . 1 1 14 14 PRO HB2 H 1 3.53 . . . . . . A 14 PRO HB2 . 25478 1 73 . 1 1 14 14 PRO HB3 H 1 3.39 . . . . . . A 14 PRO HB3 . 25478 1 74 . 1 1 15 15 SER H H 1 8.24 . . 1 . . . A 15 SER H . 25478 1 75 . 1 1 15 15 SER HA H 1 4.43 . . 1 . . . A 15 SER HA . 25478 1 76 . 1 1 15 15 SER HB2 H 1 3.87 . . . . . . A 15 SER HB2 . 25478 1 77 . 1 1 16 16 SER H H 1 8.16 . . 1 . . . A 16 SER H . 25478 1 78 . 1 1 16 16 SER HA H 1 4.40 . . 1 . . . A 16 SER HA . 25478 1 79 . 1 1 16 16 SER HB2 H 1 3.85 . . . . . . A 16 SER HB2 . 25478 1 80 . 1 1 17 17 GLU H H 1 8.11 . . 1 . . . A 17 GLU H . 25478 1 81 . 1 1 17 17 GLU HA H 1 4.37 . . 1 . . . A 17 GLU HA . 25478 1 82 . 1 1 17 17 GLU HB2 H 1 2.40 . . . . . . A 17 GLU HB2 . 25478 1 83 . 1 1 17 17 GLU HB3 H 1 2.15 . . . . . . A 17 GLU HB3 . 25478 1 84 . 1 1 17 17 GLU HG2 H 1 1.95 . . . . . . A 17 GLU HG2 . 25478 1 stop_ save_