################################### # 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 20107 _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' . . . 20107 1 2 '2D 1H-1H NOESY' . . . 20107 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 3.849 0.004 . 2 . . . . 1 G HA2 . 20107 1 2 . 1 1 1 1 GLY HA3 H 1 3.940 0.004 . 2 . . . . 1 G HA3 . 20107 1 3 . 1 1 2 2 CYS H H 1 8.801 0.004 . 1 . . . . 2 C H . 20107 1 4 . 1 1 2 2 CYS HA H 1 4.837 0.004 . 1 . . . . 2 C HA . 20107 1 5 . 1 1 2 2 CYS HB2 H 1 2.983 0.004 . 2 . . . . 2 C HB2 . 20107 1 6 . 1 1 2 2 CYS HB3 H 1 3.580 0.004 . 2 . . . . 2 C HB3 . 20107 1 7 . 1 1 3 3 CYS H H 1 8.458 0.004 . 1 . . . . 3 C H . 20107 1 8 . 1 1 3 3 CYS HA H 1 4.435 0.004 . 1 . . . . 3 C HA . 20107 1 9 . 1 1 3 3 CYS HB2 H 1 2.908 0.004 . 2 . . . . 3 C HB2 . 20107 1 10 . 1 1 3 3 CYS HB3 H 1 3.948 0.004 . 2 . . . . 3 C HB3 . 20107 1 11 . 1 1 4 4 SER H H 1 8.270 0.004 . 1 . . . . 4 C H . 20107 1 12 . 1 1 4 4 SER HA H 1 4.416 0.004 . 1 . . . . 4 C HA . 20107 1 13 . 1 1 4 4 SER HB2 H 1 3.880 0.004 . 2 . . . . 4 C HB2 . 20107 1 14 . 1 1 4 4 SER HB3 H 1 3.215 0.004 . 2 . . . . 4 C HB3 . 20107 1 15 . 1 1 5 5 ASP H H 1 8.157 0.004 . 1 . . . . 5 C H . 20107 1 16 . 1 1 5 5 ASP HA H 1 5.068 0.004 . 1 . . . . 5 C HA . 20107 1 17 . 1 1 5 5 ASP HB2 H 1 2.739 0.004 . 2 . . . . 5 C HB2 . 20107 1 18 . 1 1 5 5 ASP HB3 H 1 3.114 0.004 . 2 . . . . 5 C HB3 . 20107 1 19 . 1 1 6 6 PRO HA H 1 4.305 0.004 . 1 . . . . 6 P HA . 20107 1 20 . 1 1 6 6 PRO HB2 H 1 1.851 0.004 . 2 . . . . 6 P HB2 . 20107 1 21 . 1 1 6 6 PRO HB3 H 1 2.341 0.004 . 2 . . . . 6 P HB3 . 20107 1 22 . 1 1 6 6 PRO HD2 H 1 3.827 0.004 . 2 . . . . 6 P HD2 . 20107 1 23 . 1 1 6 6 PRO HD3 H 1 3.893 0.004 . 2 . . . . 6 P HD3 . 20107 1 24 . 1 1 6 6 PRO HG3 H 1 1.980 0.004 . 2 . . . . 6 P QG . 20107 1 25 . 1 1 6 6 PRO HG2 H 1 1.980 0.004 . 2 . . . . 6 P QG . 20107 1 26 . 1 1 7 7 ARG H H 1 8.241 0.004 . 1 . . . . 7 R H . 20107 1 27 . 1 1 7 7 ARG HA H 1 4.190 0.004 . 1 . . . . 7 R HA . 20107 1 28 . 1 1 7 7 ARG HB2 H 1 1.706 0.004 . 2 . . . . 7 R HB2 . 20107 1 29 . 1 1 7 7 ARG HB3 H 1 1.868 0.004 . 2 . . . . 7 R HB3 . 20107 1 30 . 1 1 7 7 ARG HE H 1 7.301 0.004 . 1 . . . . 7 R HE . 20107 1 31 . 1 1 7 7 ARG HD2 H 1 3.143 0.004 . 2 . . . . 7 R QD . 20107 1 32 . 1 1 7 7 ARG HD3 H 1 3.143 0.004 . 2 . . . . 7 R QD . 20107 1 33 . 1 1 7 7 ARG HG2 H 1 1.547 0.004 . 2 . . . . 7 R QG . 20107 1 34 . 1 1 7 7 ARG HG3 H 1 1.547 0.004 . 2 . . . . 7 R QG . 20107 1 35 . 1 1 8 8 CYS H H 1 7.992 0.004 . 1 . . . . 8 C H . 20107 1 36 . 1 1 8 8 CYS HA H 1 4.476 0.004 . 1 . . . . 8 C HA . 20107 1 37 . 1 1 8 8 CYS HB2 H 1 2.987 0.004 . 2 . . . . 8 C HB2 . 20107 1 38 . 1 1 8 8 CYS HB3 H 1 3.425 0.004 . 2 . . . . 8 C HB3 . 20107 1 39 . 1 1 9 9 LEU H H 1 8.155 0.004 . 1 . . . . 9 L H . 20107 1 40 . 1 1 9 9 LEU HA H 1 4.147 0.004 . 1 . . . . 9 L HA . 20107 1 41 . 1 1 9 9 LEU HG H 1 1.537 0.004 . 1 . . . . 9 L HG . 20107 1 42 . 1 1 9 9 LEU HB3 H 1 1.412 0.004 . 2 . . . . 9 L QB . 20107 1 43 . 1 1 9 9 LEU HB2 H 1 1.412 0.004 . 2 . . . . 9 L QB . 20107 1 44 . 1 1 9 9 LEU HD13 H 1 0.7450 0.004 . 2 . . . . 9 L QD1 . 20107 1 45 . 1 1 9 9 LEU HD11 H 1 0.7450 0.004 . 2 . . . . 9 L QD1 . 20107 1 46 . 1 1 9 9 LEU HD12 H 1 0.7450 0.004 . 2 . . . . 9 L QD1 . 20107 1 47 . 1 1 9 9 LEU HD21 H 1 0.8190 0.004 . 2 . . . . 9 L QD2 . 20107 1 48 . 1 1 9 9 LEU HD22 H 1 0.8190 0.004 . 2 . . . . 9 L QD2 . 20107 1 49 . 1 1 9 9 LEU HD23 H 1 0.8190 0.004 . 2 . . . . 9 L QD2 . 20107 1 50 . 1 1 10 10 TYR H H 1 7.408 0.004 . 1 . . . . 10 Y H . 20107 1 51 . 1 1 10 10 TYR HA H 1 4.575 0.004 . 1 . . . . 10 Y HA . 20107 1 52 . 1 1 10 10 TYR HB2 H 1 2.904 0.004 . 2 . . . . 10 Y HB2 . 20107 1 53 . 1 1 10 10 TYR HB3 H 1 3.040 0.004 . 2 . . . . 10 Y HB3 . 20107 1 54 . 1 1 10 10 TYR HD1 H 1 7.013 0.004 . 3 . . . . 10 Y QD . 20107 1 55 . 1 1 10 10 TYR HD2 H 1 7.013 0.004 . 3 . . . . 10 Y QD . 20107 1 56 . 1 1 10 10 TYR HE1 H 1 6.762 0.004 . 3 . . . . 10 Y QE . 20107 1 57 . 1 1 10 10 TYR HE2 H 1 6.762 0.004 . 3 . . . . 10 Y QE . 20107 1 58 . 1 1 11 11 ABA H H 1 8.033 0.004 . 1 . . . . 11 ABA H . 20107 1 59 . 1 1 11 11 ABA HA H 1 4.109 0.004 . 1 . . . . 11 ABA HA . 20107 1 60 . 1 1 11 11 ABA HB2 H 1 1.673 0.004 . 2 . . . . 11 ABA HB2 . 20107 1 61 . 1 1 11 11 ABA HB3 H 1 1.730 0.004 . 2 . . . . 11 ABA HB3 . 20107 1 62 . 1 1 11 11 ABA HG2 H 1 0.8280 0.004 . 1 . . . . 11 ABA QG . 20107 1 63 . 1 1 12 12 CYS H H 1 8.413 0.004 . 1 . . . . 12 C H . 20107 1 64 . 1 1 12 12 CYS HA H 1 4.662 0.004 . 1 . . . . 12 C HA . 20107 1 65 . 1 1 12 12 CYS HB2 H 1 3.036 0.004 . 2 . . . . 12 C HB2 . 20107 1 66 . 1 1 12 12 CYS HB3 H 1 3.139 0.004 . 2 . . . . 12 C HB3 . 20107 1 stop_ save_