################################### # 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 30359 _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 $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' . . . 30359 1 2 '2D 1H-1H NOESY' . . . 30359 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.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 ALA H H 1 7.789 0.01 . . . . . . A 1 ALA H1 . 30359 1 2 . 1 1 1 1 ALA HA H 1 3.906 0.01 . . . . . . A 1 ALA HA . 30359 1 3 . 1 1 1 1 ALA HB1 H 1 1.214 0.00 . . . . . . A 1 ALA HB1 . 30359 1 4 . 1 1 1 1 ALA HB2 H 1 1.214 0.00 . . . . . . A 1 ALA HB2 . 30359 1 5 . 1 1 1 1 ALA HB3 H 1 1.214 0.00 . . . . . . A 1 ALA HB3 . 30359 1 6 . 1 1 2 2 ALA H H 1 8.114 0.00 . . . . . . A 2 ALA H . 30359 1 7 . 1 1 2 2 ALA HA H 1 3.952 0.00 . . . . . . A 2 ALA HA . 30359 1 8 . 1 1 2 2 ALA HB1 H 1 1.192 0.00 . . . . . . A 2 ALA HB1 . 30359 1 9 . 1 1 2 2 ALA HB2 H 1 1.192 0.00 . . . . . . A 2 ALA HB2 . 30359 1 10 . 1 1 2 2 ALA HB3 H 1 1.192 0.00 . . . . . . A 2 ALA HB3 . 30359 1 11 . 1 1 3 3 ARG H H 1 7.917 0.01 . . . . . . A 3 ARG H . 30359 1 12 . 1 1 3 3 ARG HA H 1 4.150 0.00 . . . . . . A 3 ARG HA . 30359 1 13 . 1 1 3 3 ARG HB2 H 1 1.413 0.00 . . . . . . A 3 ARG HB2 . 30359 1 14 . 1 1 3 3 ARG HB3 H 1 1.413 0.00 . . . . . . A 3 ARG HB3 . 30359 1 15 . 1 1 3 3 ARG HG2 H 1 1.688 0.00 . . . . . . A 3 ARG HG2 . 30359 1 16 . 1 1 3 3 ARG HG3 H 1 1.590 0.00 . . . . . . A 3 ARG HG3 . 30359 1 17 . 1 1 3 3 ARG HD2 H 1 2.987 0.00 . . . . . . A 3 ARG HD2 . 30359 1 18 . 1 1 3 3 ARG HD3 H 1 2.987 0.00 . . . . . . A 3 ARG HD3 . 30359 1 19 . 1 1 3 3 ARG HE H 1 7.061 0.00 . . . . . . A 3 ARG HE . 30359 1 20 . 1 1 4 4 DVA H H 1 7.579 0.01 . . . . . . A 4 DVA H . 30359 1 21 . 1 1 4 4 DVA HA H 1 4.170 0.01 . . . . . . A 4 DVA HA . 30359 1 22 . 1 1 4 4 DVA HB H 1 1.916 0.00 . . . . . . A 4 DVA HB . 30359 1 23 . 1 1 4 4 DVA HG21 H 1 0.712 0.00 . . . . . . A 4 DVA HG21 . 30359 1 24 . 1 1 5 5 DPR HA H 1 4.123 0.01 . . . . . . A 5 DPR HA . 30359 1 25 . 1 1 5 5 DPR HB3 H 1 2.114 0.00 . . . . . . A 5 DPR HB3 . 30359 1 26 . 1 1 5 5 DPR HD2 H 1 3.735 0.00 . . . . . . A 5 DPR HD2 . 30359 1 27 . 1 1 5 5 DPR HD3 H 1 3.484 0.01 . . . . . . A 5 DPR HD3 . 30359 1 28 . 1 1 5 5 DPR HG2 H 1 1.763 0.00 . . . . . . A 5 DPR HG2 . 30359 1 29 . 1 1 5 5 DPR HG3 H 1 1.659 0.00 . . . . . . A 5 DPR HG3 . 30359 1 30 . 1 1 6 6 ARG H H 1 8.485 0.00 . . . . . . A 6 ARG H . 30359 1 31 . 1 1 6 6 ARG HA H 1 4.207 0.00 . . . . . . A 6 ARG HA . 30359 1 32 . 1 1 6 6 ARG HB2 H 1 1.831 0.00 . . . . . . A 6 ARG HB2 . 30359 1 33 . 1 1 6 6 ARG HB3 H 1 1.831 0.00 . . . . . . A 6 ARG HB3 . 30359 1 34 . 1 1 6 6 ARG HG2 H 1 1.478 0.00 . . . . . . A 6 ARG HG2 . 30359 1 35 . 1 1 6 6 ARG HG3 H 1 1.403 0.01 . . . . . . A 6 ARG HG3 . 30359 1 36 . 1 1 6 6 ARG HD2 H 1 2.979 0.00 . . . . . . A 6 ARG HD2 . 30359 1 37 . 1 1 6 6 ARG HD3 H 1 2.979 0.00 . . . . . . A 6 ARG HD3 . 30359 1 38 . 1 1 6 6 ARG HE H 1 7.085 0.00 . . . . . . A 6 ARG HE . 30359 1 39 . 1 1 7 7 DLE H H 1 7.552 0.01 . . . . . . A 7 DLE H . 30359 1 40 . 1 1 7 7 DLE HA H 1 4.437 0.01 . . . . . . A 7 DLE HA . 30359 1 41 . 1 1 7 7 DLE HB3 H 1 1.375 0.01 . . . . . . A 7 DLE HB3 . 30359 1 42 . 1 1 7 7 DLE HD21 H 1 0.733 0.00 . . . . . . A 7 DLE HD21 . 30359 1 43 . 1 1 7 7 DLE HD22 H 1 0.640 0.00 . . . . . . A 7 DLE HD22 . 30359 1 44 . 1 1 7 7 DLE HG H 1 1.455 0.00 . . . . . . A 7 DLE HG . 30359 1 45 . 1 1 8 8 DTH H H 1 8.321 0.00 . . . . . . A 8 DTH H . 30359 1 46 . 1 1 8 8 DTH HA H 1 4.367 0.01 . . . . . . A 8 DTH HA . 30359 1 47 . 1 1 8 8 DTH HB H 1 3.933 0.00 . . . . . . A 8 DTH HB . 30359 1 48 . 1 1 8 8 DTH HG21 H 1 1.013 0.00 . . . . . . A 8 DTH HG21 . 30359 1 49 . 1 1 9 9 PRO HA H 1 4.313 0.01 . . . . . . A 9 PRO HA . 30359 1 50 . 1 1 9 9 PRO HB2 H 1 2.138 0.00 . . . . . . A 9 PRO HB2 . 30359 1 51 . 1 1 9 9 PRO HB3 H 1 2.138 0.00 . . . . . . A 9 PRO HB3 . 30359 1 52 . 1 1 9 9 PRO HG2 H 1 1.889 0.00 . . . . . . A 9 PRO HG2 . 30359 1 53 . 1 1 9 9 PRO HG3 H 1 1.765 0.00 . . . . . . A 9 PRO HG3 . 30359 1 54 . 1 1 9 9 PRO HD2 H 1 3.746 0.01 . . . . . . A 9 PRO HD2 . 30359 1 55 . 1 1 9 9 PRO HD3 H 1 3.582 0.01 . . . . . . A 9 PRO HD3 . 30359 1 56 . 1 1 10 10 GLU H H 1 8.167 0.00 . . . . . . A 10 GLU H . 30359 1 57 . 1 1 10 10 GLU HA H 1 4.135 0.00 . . . . . . A 10 GLU HA . 30359 1 58 . 1 1 10 10 GLU HB2 H 1 1.933 0.00 . . . . . . A 10 GLU HB2 . 30359 1 59 . 1 1 10 10 GLU HB3 H 1 1.854 0.00 . . . . . . A 10 GLU HB3 . 30359 1 60 . 1 1 10 10 GLU HG2 H 1 2.270 0.00 . . . . . . A 10 GLU HG2 . 30359 1 61 . 1 1 10 10 GLU HG3 H 1 2.270 0.00 . . . . . . A 10 GLU HG3 . 30359 1 stop_ save_