################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4399 _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 _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 $sample_1 . 4399 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 GLY HA2 H 1 3.95 . . 1 . . . . . . . . 4399 1 2 . 1 1 1 1 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4399 1 3 . 1 1 2 2 CYS H H 1 8.91 . . 1 . . . . . . . . 4399 1 4 . 1 1 2 2 CYS HA H 1 4.66 . . 1 . . . . . . . . 4399 1 5 . 1 1 2 2 CYS HB2 H 1 3.41 . . 1 . . . . . . . . 4399 1 6 . 1 1 2 2 CYS HB3 H 1 2.85 . . 1 . . . . . . . . 4399 1 7 . 1 1 3 3 CYS H H 1 8.50 . . 1 . . . . . . . . 4399 1 8 . 1 1 3 3 CYS HA H 1 4.45 . . 1 . . . . . . . . 4399 1 9 . 1 1 3 3 CYS HB2 H 1 3.44 . . 1 . . . . . . . . 4399 1 10 . 1 1 3 3 CYS HB3 H 1 2.94 . . 1 . . . . . . . . 4399 1 11 . 1 1 4 4 SER H H 1 8.09 . . 1 . . . . . . . . 4399 1 12 . 1 1 4 4 SER HA H 1 4.59 . . 1 . . . . . . . . 4399 1 13 . 1 1 4 4 SER HB2 H 1 4.06 . . 2 . . . . . . . . 4399 1 14 . 1 1 4 4 SER HB3 H 1 3.99 . . 2 . . . . . . . . 4399 1 15 . 1 1 5 5 ASP H H 1 8.08 . . 1 . . . . . . . . 4399 1 16 . 1 1 5 5 ASP HA H 1 5.23 . . 1 . . . . . . . . 4399 1 17 . 1 1 5 5 ASP HB2 H 1 3.31 . . 2 . . . . . . . . 4399 1 18 . 1 1 5 5 ASP HB3 H 1 2.84 . . 2 . . . . . . . . 4399 1 19 . 1 1 6 6 PRO HA H 1 4.41 . . 1 . . . . . . . . 4399 1 20 . 1 1 6 6 PRO HB2 H 1 2.52 . . 2 . . . . . . . . 4399 1 21 . 1 1 6 6 PRO HB3 H 1 2.08 . . 2 . . . . . . . . 4399 1 22 . 1 1 6 6 PRO HG2 H 1 2.18 . . 1 . . . . . . . . 4399 1 23 . 1 1 6 6 PRO HG3 H 1 2.18 . . 1 . . . . . . . . 4399 1 24 . 1 1 6 6 PRO HD2 H 1 4.11 . . 2 . . . . . . . . 4399 1 25 . 1 1 6 6 PRO HD3 H 1 4.04 . . 2 . . . . . . . . 4399 1 26 . 1 1 7 7 ARG H H 1 8.40 . . 1 . . . . . . . . 4399 1 27 . 1 1 7 7 ARG HA H 1 4.41 . . 1 . . . . . . . . 4399 1 28 . 1 1 7 7 ARG HB2 H 1 2.05 . . 2 . . . . . . . . 4399 1 29 . 1 1 7 7 ARG HB3 H 1 1.90 . . 2 . . . . . . . . 4399 1 30 . 1 1 7 7 ARG HG2 H 1 1.78 . . 1 . . . . . . . . 4399 1 31 . 1 1 7 7 ARG HG3 H 1 1.78 . . 1 . . . . . . . . 4399 1 32 . 1 1 7 7 ARG HD2 H 1 3.32 . . 1 . . . . . . . . 4399 1 33 . 1 1 7 7 ARG HD3 H 1 3.32 . . 1 . . . . . . . . 4399 1 34 . 1 1 7 7 ARG HE H 1 7.49 . . 1 . . . . . . . . 4399 1 35 . 1 1 8 8 CYS H H 1 8.12 . . 1 . . . . . . . . 4399 1 36 . 1 1 8 8 CYS HA H 1 4.52 . . 1 . . . . . . . . 4399 1 37 . 1 1 8 8 CYS HB2 H 1 3.67 . . 2 . . . . . . . . 4399 1 38 . 1 1 8 8 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 4399 1 39 . 1 1 9 9 ALA H H 1 8.24 . . 1 . . . . . . . . 4399 1 40 . 1 1 9 9 ALA HA H 1 4.21 . . 1 . . . . . . . . 4399 1 41 . 1 1 9 9 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 4399 1 42 . 1 1 9 9 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 4399 1 43 . 1 1 9 9 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 4399 1 44 . 1 1 10 10 TRP H H 1 7.94 . . 1 . . . . . . . . 4399 1 45 . 1 1 10 10 TRP HA H 1 4.59 . . 1 . . . . . . . . 4399 1 46 . 1 1 10 10 TRP HB2 H 1 3.51 . . 1 . . . . . . . . 4399 1 47 . 1 1 10 10 TRP HB3 H 1 3.32 . . 1 . . . . . . . . 4399 1 48 . 1 1 10 10 TRP HD1 H 1 7.28 . . 1 . . . . . . . . 4399 1 49 . 1 1 10 10 TRP HE1 H 1 10.20 . . 1 . . . . . . . . 4399 1 50 . 1 1 10 10 TRP HE3 H 1 7.08 . . 1 . . . . . . . . 4399 1 51 . 1 1 10 10 TRP HZ2 H 1 7.43 . . 1 . . . . . . . . 4399 1 52 . 1 1 10 10 TRP HZ3 H 1 7.15 . . 1 . . . . . . . . 4399 1 53 . 1 1 10 10 TRP HH2 H 1 7.41 . . 1 . . . . . . . . 4399 1 54 . 1 1 11 11 ARG H H 1 7.82 . . 1 . . . . . . . . 4399 1 55 . 1 1 11 11 ARG HA H 1 3.89 . . 1 . . . . . . . . 4399 1 56 . 1 1 11 11 ARG HB2 H 1 1.49 . . 1 . . . . . . . . 4399 1 57 . 1 1 11 11 ARG HB3 H 1 1.49 . . 1 . . . . . . . . 4399 1 58 . 1 1 11 11 ARG HG2 H 1 0.69 . . 2 . . . . . . . . 4399 1 59 . 1 1 11 11 ARG HG3 H 1 0.61 . . 2 . . . . . . . . 4399 1 60 . 1 1 11 11 ARG HD2 H 1 3.01 . . 1 . . . . . . . . 4399 1 61 . 1 1 11 11 ARG HD3 H 1 3.01 . . 1 . . . . . . . . 4399 1 62 . 1 1 11 11 ARG HE H 1 7.09 . . 1 . . . . . . . . 4399 1 63 . 1 1 12 12 CYS H H 1 8.80 . . 1 . . . . . . . . 4399 1 64 . 1 1 12 12 CYS HA H 1 4.66 . . 1 . . . . . . . . 4399 1 65 . 1 1 12 12 CYS HB2 H 1 3.52 . . 2 . . . . . . . . 4399 1 66 . 1 1 12 12 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 4399 1 stop_ save_