################################### # 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 18289 _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' . . . 18289 1 2 '2D 1H-1H NOESY' . . . 18289 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 VAL HA H 1 3.554 0.020 . 1 . . . A 1 VAL HA . 18289 1 2 . 1 1 1 1 VAL HB H 1 1.951 0.020 . 1 . . . A 1 VAL HB . 18289 1 3 . 1 1 2 2 LYS H H 1 8.573 0.020 . 1 . . . A 2 LYS H . 18289 1 4 . 1 1 2 2 LYS HA H 1 4.088 0.020 . 1 . . . A 2 LYS HA . 18289 1 5 . 1 1 2 2 LYS HB2 H 1 1.551 0.020 . 2 . . . A 2 LYS HB2 . 18289 1 6 . 1 1 3 3 GLY H H 1 8.410 0.020 . 1 . . . A 3 GLY H . 18289 1 7 . 1 1 3 3 GLY HA2 H 1 3.693 0.020 . 2 . . . A 3 GLY HA2 . 18289 1 8 . 1 1 4 4 ARG H H 1 8.040 0.020 . 1 . . . A 4 ARG H . 18289 1 9 . 1 1 4 4 ARG HA H 1 4.121 0.020 . 1 . . . A 4 ARG HA . 18289 1 10 . 1 1 5 5 ILE H H 1 7.903 0.020 . 1 . . . A 5 ILE H . 18289 1 11 . 1 1 5 5 ILE HA H 1 4.083 0.020 . 1 . . . A 5 ILE HA . 18289 1 12 . 1 1 6 6 ASP H H 1 8.402 0.020 . 1 . . . A 6 ASP H . 18289 1 13 . 1 1 6 6 ASP HA H 1 4.407 0.020 . 1 . . . A 6 ASP HA . 18289 1 14 . 1 1 7 7 ALA H H 1 8.013 0.020 . 1 . . . A 7 ALA H . 18289 1 15 . 1 1 7 7 ALA HA H 1 4.319 0.020 . 1 . . . A 7 ALA HA . 18289 1 16 . 1 1 7 7 ALA HB1 H 1 1.097 0.020 . 1 . . . A 7 ALA HB1 . 18289 1 17 . 1 1 7 7 ALA HB2 H 1 1.097 0.020 . 1 . . . A 7 ALA HB2 . 18289 1 18 . 1 1 7 7 ALA HB3 H 1 1.097 0.020 . 1 . . . A 7 ALA HB3 . 18289 1 19 . 1 1 8 8 PRO HB3 H 1 2.216 0.020 . 2 . . . A 8 PRO HB3 . 18289 1 20 . 1 1 8 8 PRO HD2 H 1 3.757 0.020 . 2 . . . A 8 PRO HD2 . 18289 1 21 . 1 1 9 9 ASP H H 1 8.203 0.020 . 1 . . . A 9 ASP H . 18289 1 22 . 1 1 9 9 ASP HA H 1 4.347 0.020 . 1 . . . A 9 ASP HA . 18289 1 23 . 1 1 10 10 PHE H H 1 7.949 0.020 . 1 . . . A 10 PHE H . 18289 1 24 . 1 1 10 10 PHE HA H 1 4.636 0.020 . 1 . . . A 10 PHE HA . 18289 1 25 . 1 1 11 11 PRO HD2 H 1 3.757 0.020 . 2 . . . A 11 PRO HD2 . 18289 1 26 . 1 1 12 12 SER H H 1 8.255 0.020 . 1 . . . A 12 SER H . 18289 1 27 . 1 1 12 12 SER HA H 1 4.226 0.020 . 1 . . . A 12 SER HA . 18289 1 28 . 1 1 12 12 SER HB2 H 1 3.636 0.020 . 2 . . . A 12 SER HB2 . 18289 1 29 . 1 1 13 13 SER H H 1 8.159 0.020 . 1 . . . A 13 SER H . 18289 1 30 . 1 1 13 13 SER HA H 1 4.542 0.020 . 1 . . . A 13 SER HA . 18289 1 31 . 1 1 13 13 SER HB2 H 1 3.623 0.020 . 2 . . . A 13 SER HB2 . 18289 1 32 . 1 1 14 14 PRO HD2 H 1 3.757 0.020 . 2 . . . A 14 PRO HD2 . 18289 1 33 . 1 1 15 15 ALA H H 1 8.166 0.020 . 1 . . . A 15 ALA H . 18289 1 34 . 1 1 15 15 ALA HA H 1 4.014 0.020 . 1 . . . A 15 ALA HA . 18289 1 35 . 1 1 15 15 ALA HB1 H 1 1.102 0.020 . 1 . . . A 15 ALA HB1 . 18289 1 36 . 1 1 15 15 ALA HB2 H 1 1.102 0.020 . 1 . . . A 15 ALA HB2 . 18289 1 37 . 1 1 15 15 ALA HB3 H 1 1.102 0.020 . 1 . . . A 15 ALA HB3 . 18289 1 38 . 1 1 16 16 ILE H H 1 7.965 0.020 . 1 . . . A 16 ILE H . 18289 1 39 . 1 1 16 16 ILE HA H 1 3.872 0.020 . 1 . . . A 16 ILE HA . 18289 1 40 . 1 1 17 17 LEU H H 1 8.181 0.020 . 1 . . . A 17 LEU H . 18289 1 41 . 1 1 17 17 LEU HA H 1 4.075 0.020 . 1 . . . A 17 LEU HA . 18289 1 42 . 1 1 18 18 GLY H H 1 8.215 0.020 . 1 . . . A 18 GLY H . 18289 1 43 . 1 1 18 18 GLY HA2 H 1 3.683 0.020 . 2 . . . A 18 GLY HA2 . 18289 1 44 . 1 1 19 19 LYS H H 1 7.975 0.020 . 1 . . . A 19 LYS H . 18289 1 45 . 1 1 19 19 LYS HA H 1 4.078 0.020 . 1 . . . A 19 LYS HA . 18289 1 46 . 1 1 20 20 ALA H H 1 8.210 0.020 . 1 . . . A 20 ALA H . 18289 1 47 . 1 1 20 20 ALA HA H 1 3.978 0.020 . 1 . . . A 20 ALA HA . 18289 1 48 . 1 1 20 20 ALA HB1 H 1 1.160 0.020 . 1 . . . A 20 ALA HB1 . 18289 1 49 . 1 1 20 20 ALA HB2 H 1 1.160 0.020 . 1 . . . A 20 ALA HB2 . 18289 1 50 . 1 1 20 20 ALA HB3 H 1 1.160 0.020 . 1 . . . A 20 ALA HB3 . 18289 1 51 . 1 1 21 21 ALA H H 1 8.187 0.020 . 1 . . . A 21 ALA H . 18289 1 52 . 1 1 21 21 ALA HA H 1 3.901 0.020 . 1 . . . A 21 ALA HA . 18289 1 53 . 1 1 22 22 THR H H 1 8.406 0.020 . 1 . . . A 22 THR H . 18289 1 54 . 1 1 22 22 THR HA H 1 4.529 0.020 . 1 . . . A 22 THR HA . 18289 1 55 . 1 1 22 22 THR HB H 1 3.696 0.020 . 1 . . . A 22 THR HB . 18289 1 56 . 1 1 22 22 THR HG21 H 1 1.122 0.020 . 1 . . . A 22 THR HG21 . 18289 1 57 . 1 1 22 22 THR HG22 H 1 1.122 0.020 . 1 . . . A 22 THR HG22 . 18289 1 58 . 1 1 22 22 THR HG23 H 1 1.122 0.020 . 1 . . . A 22 THR HG23 . 18289 1 59 . 1 1 23 23 ASP H H 1 8.209 0.020 . 1 . . . A 23 ASP H . 18289 1 60 . 1 1 23 23 ASP HA H 1 4.470 0.020 . 1 . . . A 23 ASP HA . 18289 1 61 . 1 1 24 24 VAL H H 1 7.900 0.020 . 1 . . . A 24 VAL H . 18289 1 62 . 1 1 24 24 VAL HA H 1 3.829 0.020 . 1 . . . A 24 VAL HA . 18289 1 63 . 1 1 25 25 VAL H H 1 8.047 0.020 . 1 . . . A 25 VAL H . 18289 1 64 . 1 1 25 25 VAL HA H 1 3.771 0.020 . 1 . . . A 25 VAL HA . 18289 1 65 . 1 1 26 26 ALA H H 1 8.187 0.020 . 1 . . . A 26 ALA H . 18289 1 66 . 1 1 26 26 ALA HA H 1 3.960 0.020 . 1 . . . A 26 ALA HA . 18289 1 67 . 1 1 26 26 ALA HB1 H 1 1.010 0.020 . 1 . . . A 26 ALA HB1 . 18289 1 68 . 1 1 26 26 ALA HB2 H 1 1.010 0.020 . 1 . . . A 26 ALA HB2 . 18289 1 69 . 1 1 26 26 ALA HB3 H 1 1.010 0.020 . 1 . . . A 26 ALA HB3 . 18289 1 70 . 1 1 27 27 ALA H H 1 8.052 0.020 . 1 . . . A 27 ALA H . 18289 1 71 . 1 1 27 27 ALA HA H 1 4.002 0.020 . 1 . . . A 27 ALA HA . 18289 1 72 . 1 1 27 27 ALA HB1 H 1 1.096 0.020 . 1 . . . A 27 ALA HB1 . 18289 1 73 . 1 1 27 27 ALA HB2 H 1 1.096 0.020 . 1 . . . A 27 ALA HB2 . 18289 1 74 . 1 1 27 27 ALA HB3 H 1 1.096 0.020 . 1 . . . A 27 ALA HB3 . 18289 1 75 . 1 1 28 28 TRP H H 1 7.869 0.020 . 1 . . . A 28 TRP H . 18289 1 76 . 1 1 28 28 TRP HA H 1 4.353 0.020 . 1 . . . A 28 TRP HA . 18289 1 77 . 1 1 29 29 LYS H H 1 7.684 0.020 . 1 . . . A 29 LYS H . 18289 1 78 . 1 1 29 29 LYS HA H 1 3.998 0.020 . 1 . . . A 29 LYS HA . 18289 1 79 . 1 1 30 30 SER H H 1 7.812 0.020 . 1 . . . A 30 SER H . 18289 1 80 . 1 1 30 30 SER HA H 1 3.651 0.020 . 1 . . . A 30 SER HA . 18289 1 81 . 1 1 30 30 SER HB2 H 1 3.569 0.020 . 2 . . . A 30 SER HB2 . 18289 1 stop_ save_