################################### # 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 20002 _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' . . . 20002 1 2 '2D DQF-COSY' . . . 20002 1 3 '2D 1H-1H NOESY' . . . 20002 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 3.766 0.001 . 2 . . . . 1 GLY HA2 . 20002 1 2 . 1 1 1 1 GLY HA3 H 1 3.704 0.003 . 2 . . . . 1 GLY HA3 . 20002 1 3 . 1 1 2 2 CYS H H 1 8.721 0.002 . 1 . . . . 2 CYS H . 20002 1 4 . 1 1 2 2 CYS HA H 1 4.552 0.003 . 1 . . . . 2 CYS HA . 20002 1 5 . 1 1 2 2 CYS HB2 H 1 2.771 0.002 . 2 . . . . 2 CYS HB2 . 20002 1 6 . 1 1 2 2 CYS HB3 H 1 3.291 0.009 . 2 . . . . 2 CYS HB3 . 20002 1 7 . 1 1 3 3 CYS H H 1 8.358 0.001 . 1 . . . . 3 CYS H . 20002 1 8 . 1 1 3 3 CYS HA H 1 4.268 0.001 . 1 . . . . 3 CYS HA . 20002 1 9 . 1 1 3 3 CYS HB2 H 1 2.745 0.001 . 2 . . . . 3 CYS HB2 . 20002 1 10 . 1 1 3 3 CYS HB3 H 1 3.111 0.002 . 2 . . . . 3 CYS HB3 . 20002 1 11 . 1 1 4 4 SER H H 1 7.940 0.001 . 1 . . . . 4 SER H . 20002 1 12 . 1 1 4 4 SER HA H 1 4.330 0.001 . 1 . . . . 4 SER HA . 20002 1 13 . 1 1 4 4 SER HB2 H 1 3.705 0.002 . 2 . . . . 4 SER HB2 . 20002 1 14 . 1 1 4 4 SER HB3 H 1 3.806 0.002 . 2 . . . . 4 SER HB3 . 20002 1 15 . 1 1 5 5 ASP H H 1 7.947 0.001 . 1 . . . . 5 ASP H . 20002 1 16 . 1 1 5 5 ASP HA H 1 4.919 0.001 . 1 . . . . 5 ASP HA . 20002 1 17 . 1 1 5 5 ASP HB2 H 1 2.491 0.012 . 2 . . . . 5 ASP HB2 . 20002 1 18 . 1 1 5 5 ASP HB3 H 1 3.018 0.002 . 2 . . . . 5 ASP HB3 . 20002 1 19 . 1 1 6 6 PRO HA H 1 4.113 0.001 . 1 . . . . 6 PRO HA . 20002 1 20 . 1 1 6 6 PRO HB2 H 1 1.784 0.003 . 1 . . . . 6 PRO HB2 . 20002 1 21 . 1 1 6 6 PRO HB3 H 1 2.222 0.003 . 1 . . . . 6 PRO HB3 . 20002 1 22 . 1 1 6 6 PRO HD2 H 1 3.793 0.005 . 2 . . . . 6 PRO QD . 20002 1 23 . 1 1 6 6 PRO HD3 H 1 3.793 0.005 . 2 . . . . 6 PRO QD . 20002 1 24 . 1 1 6 6 PRO HG2 H 1 1.872 0.002 . 2 . . . . 6 PRO QG . 20002 1 25 . 1 1 6 6 PRO HG3 H 1 1.872 0.002 . 2 . . . . 6 PRO QG . 20002 1 26 . 1 1 7 7 ARG H H 1 8.287 0.002 . 1 . . . . 7 ARG H . 20002 1 27 . 1 1 7 7 ARG HA H 1 4.073 0.002 . 1 . . . . 7 ARG HA . 20002 1 28 . 1 1 7 7 ARG HB2 H 1 1.455 0.001 . 2 . . . . 7 ARG HB2 . 20002 1 29 . 1 1 7 7 ARG HB3 H 1 1.741 0.001 . 2 . . . . 7 ARG HB3 . 20002 1 30 . 1 1 7 7 ARG HD2 H 1 3.028 0.004 . 2 . . . . 7 ARG QD . 20002 1 31 . 1 1 7 7 ARG HD3 H 1 3.028 0.004 . 2 . . . . 7 ARG QD . 20002 1 32 . 1 1 7 7 ARG HE H 1 7.267 0.002 . 1 . . . . 7 ARG HE . 20002 1 33 . 1 1 7 7 ARG HG2 H 1 1.582 0.005 . 2 . . . . 7 ARG QG . 20002 1 34 . 1 1 7 7 ARG HG3 H 1 1.582 0.005 . 2 . . . . 7 ARG QG . 20002 1 35 . 1 1 8 8 CYS H H 1 7.820 0.002 . 1 . . . . 8 CYS H . 20002 1 36 . 1 1 8 8 CYS HA H 1 4.273 0.002 . 1 . . . . 8 CYS HA . 20002 1 37 . 1 1 8 8 CYS HB2 H 1 3.246 0.001 . 2 . . . . 8 CYS QB . 20002 1 38 . 1 1 8 8 CYS HB3 H 1 3.246 0.001 . 2 . . . . 8 CYS QB . 20002 1 39 . 1 1 9 9 ARG H H 1 8.101 0.001 . 1 . . . . 9 ARG H . 20002 1 40 . 1 1 9 9 ARG HA H 1 4.008 0.002 . 1 . . . . 9 ARG HA . 20002 1 41 . 1 1 9 9 ARG HB2 H 1 1.603 0.001 . 2 . . . . 9 ARG QB . 20002 1 42 . 1 1 9 9 ARG HB3 H 1 1.603 0.001 . 2 . . . . 9 ARG QB . 20002 1 43 . 1 1 9 9 ARG HD2 H 1 2.902 0.004 . 2 . . . . 9 ARG QD . 20002 1 44 . 1 1 9 9 ARG HD3 H 1 2.902 0.004 . 2 . . . . 9 ARG QD . 20002 1 45 . 1 1 9 9 ARG HE H 1 6.936 0.001 . 1 . . . . 9 ARG HE . 20002 1 46 . 1 1 9 9 ARG HG2 H 1 1.268 0.002 . 2 . . . . 9 ARG HG2 . 20002 1 47 . 1 1 9 9 ARG HG3 H 1 1.351 0.009 . 2 . . . . 9 ARG HG3 . 20002 1 48 . 1 1 10 10 TYR H H 1 7.503 0.003 . 1 . . . . 10 TYR H . 20002 1 49 . 1 1 10 10 TYR HA H 1 4.401 0.001 . 1 . . . . 10 TYR HA . 20002 1 50 . 1 1 10 10 TYR HB2 H 1 2.797 0.003 . 2 . . . . 10 TYR HB2 . 20002 1 51 . 1 1 10 10 TYR HB3 H 1 2.871 0.003 . 2 . . . . 10 TYR HB3 . 20002 1 52 . 1 1 10 10 TYR HD1 H 1 6.895 0.002 . 3 . . . . 10 TYR QD . 20002 1 53 . 1 1 10 10 TYR HD2 H 1 6.895 0.002 . 3 . . . . 10 TYR QD . 20002 1 54 . 1 1 10 10 TYR HE1 H 1 6.659 0.001 . 3 . . . . 10 TYR QE . 20002 1 55 . 1 1 10 10 TYR HE2 H 1 6.659 0.001 . 3 . . . . 10 TYR QE . 20002 1 56 . 1 1 11 11 ARG H H 1 7.910 0.003 . 1 . . . . 11 ARG H . 20002 1 57 . 1 1 11 11 ARG HA H 1 4.016 0.002 . 1 . . . . 11 ARG HA . 20002 1 58 . 1 1 11 11 ARG HB2 H 1 1.513 0.002 . 2 . . . . 11 ARG HB2 . 20002 1 59 . 1 1 11 11 ARG HB3 H 1 1.598 0.002 . 2 . . . . 11 ARG HB3 . 20002 1 60 . 1 1 11 11 ARG HD2 H 1 2.974 0.010 . 2 . . . . 11 ARG QD . 20002 1 61 . 1 1 11 11 ARG HD3 H 1 2.974 0.010 . 2 . . . . 11 ARG QD . 20002 1 62 . 1 1 11 11 ARG HE H 1 6.939 0.002 . 1 . . . . 11 ARG HE . 20002 1 63 . 1 1 11 11 ARG HG2 H 1 1.215 0.006 . 2 . . . . 11 ARG QG . 20002 1 64 . 1 1 11 11 ARG HG3 H 1 1.215 0.006 . 1 . . . . 11 ARG QG . 20002 1 65 . 1 1 12 12 CYS H H 1 8.186 0.005 . 1 . . . . 12 CYS H . 20002 1 66 . 1 1 12 12 CYS HA H 1 4.494 0.002 . 1 . . . . 12 CYS HA . 20002 1 67 . 1 1 12 12 CYS HB2 H 1 3.013 0.004 . 2 . . . . 12 CYS HB2 . 20002 1 68 . 1 1 12 12 CYS HB3 H 1 3.066 0.003 . 2 . . . . 12 CYS HB3 . 20002 1 69 . 1 1 13 13 ARG H H 1 7.847 0.001 . 1 . . . . 13 ARG H . 20002 1 70 . 1 1 13 13 ARG HA H 1 4.047 0.010 . 1 . . . . 13 ARG HA . 20002 1 71 . 1 1 13 13 ARG HB2 H 1 1.381 0.002 . 2 . . . . 13 ARG HB2 . 20002 1 72 . 1 1 13 13 ARG HB3 H 1 1.680 0.002 . 2 . . . . 13 ARG HB3 . 20002 1 73 . 1 1 13 13 ARG HD2 H 1 2.990 0.002 . 2 . . . . 13 ARG QD . 20002 1 74 . 1 1 13 13 ARG HD3 H 1 2.990 0.002 . 2 . . . . 13 ARG QD . 20002 1 75 . 1 1 13 13 ARG HE H 1 7.010 0.001 . 1 . . . . 13 ARG HE . 20002 1 76 . 1 1 13 13 ARG HG2 H 1 1.536 0.005 . 2 . . . . 13 ARG QG . 20002 1 77 . 1 1 13 13 ARG HG3 H 1 1.536 0.005 . 2 . . . . 13 ARG QG . 20002 1 stop_ save_