################################### # 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 52500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 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-13C HSQC-ARO' . . . 52500 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52500 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 TYR H H 1 8.06 0.04 . 3 . . . . . 2 TYR H . 52500 1 2 . 1 . 1 2 2 TYR HA H 1 4.78 0.04 . 1 . . . . . 2 TYR HA . 52500 1 3 . 1 . 1 2 2 TYR HB2 H 1 2.84 0.04 . 1 . . . . . 2 TYR HB2 . 52500 1 4 . 1 . 1 2 2 TYR HB3 H 1 2.91 0.04 . 2 . . . . . 2 TYR HB3 . 52500 1 5 . 1 . 1 2 2 TYR HD1 H 1 7.02 0.04 . 3 . . . . . 2 TYR HD1 . 52500 1 6 . 1 . 1 2 2 TYR HD2 H 1 7.02 0.04 . 3 . . . . . 2 TYR HD2 . 52500 1 7 . 1 . 1 2 2 TYR HE1 H 1 6.73 0.04 . 3 . . . . . 2 TYR HE1 . 52500 1 8 . 1 . 1 2 2 TYR HE2 H 1 6.73 0.04 . 3 . . . . . 2 TYR HE2 . 52500 1 9 . 1 . 1 3 3 CPI HA H 1 5.11 0.04 . 5 . . . . . 3 CPI HA . 52500 1 10 . 1 . 1 3 3 CPI HB2 H 1 1.07 0.04 . 5 . . . . . 3 CPI HB2 . 52500 1 11 . 1 . 1 3 3 CPI HB3 H 1 2.11 0.04 . 5 . . . . . 3 CPI HB3 . 52500 1 12 . 1 . 1 3 3 CPI HG2 H 1 1.28 0.04 . 5 . . . . . 3 CPI HG2 . 52500 1 13 . 1 . 1 3 3 CPI HG3 H 1 1.08 0.04 . 5 . . . . . 3 CPI HG3 . 52500 1 14 . 1 . 1 3 3 CPI HD2 H 1 0.30 0.04 . 5 . . . . . 3 CPI HD2 . 52500 1 15 . 1 . 1 3 3 CPI HD3 H 1 1.34 0.04 . 5 . . . . . 3 CPI HD3 . 52500 1 16 . 1 . 1 3 3 CPI HE2 H 1 3.68 0.04 . 5 . . . . . 3 CPI HE2 . 52500 1 17 . 1 . 1 3 3 CPI HE3 H 1 3.11 0.04 . 5 . . . . . 3 CPI HE3 . 52500 1 18 . 1 . 1 4 4 TYR H H 1 7.79 0.04 . 5 . . . . . 4 TYR H . 52500 1 19 . 1 . 1 4 4 TYR HA H 1 4.76 0.04 . 5 . . . . . 4 TYR HA . 52500 1 20 . 1 . 1 4 4 TYR HB2 H 1 2.89 0.04 . 5 . . . . . 4 TYR HB2 . 52500 1 21 . 1 . 1 4 4 TYR HB3 H 1 3.01 0.04 . 5 . . . . . 4 TYR HB3 . 52500 1 22 . 1 . 1 4 4 TYR HD1 H 1 7.00 0.04 . 5 . . . . . 4 TYR HD1 . 52500 1 23 . 1 . 1 4 4 TYR HD2 H 1 7.00 0.04 . 5 . . . . . 4 TYR HD2 . 52500 1 24 . 1 . 1 4 4 TYR HE1 H 1 6.74 0.04 . 5 . . . . . 4 TYR HE1 . 52500 1 25 . 1 . 1 4 4 TYR HE2 H 1 6.74 0.04 . 5 . . . . . 4 TYR HE2 . 52500 1 26 . 1 . 1 5 5 CPI HA H 1 5.03 0.04 . 5 . . . . . 5 CPI HA . 52500 1 27 . 1 . 1 5 5 CPI HB2 H 1 1.02 0.04 . 5 . . . . . 5 CPI HB2 . 52500 1 28 . 1 . 1 5 5 CPI HB3 H 1 2.03 0.04 . 5 . . . . . 5 CPI HB3 . 52500 1 29 . 1 . 1 5 5 CPI HG2 H 1 1.23 0.04 . 5 . . . . . 5 CPI HG2 . 52500 1 30 . 1 . 1 5 5 CPI HG3 H 1 1.02 0.04 . 5 . . . . . 5 CPI HG3 . 52500 1 31 . 1 . 1 5 5 CPI HD2 H 1 -0.01 0.04 . 5 . . . . . 5 CPI HD2 . 52500 1 32 . 1 . 1 5 5 CPI HD3 H 1 1.17 0.04 . 5 . . . . . 5 CPI HD3 . 52500 1 33 . 1 . 1 5 5 CPI HE2 H 1 3.56 0.04 . 5 . . . . . 5 CPI HE2 . 52500 1 34 . 1 . 1 5 5 CPI HE3 H 1 2.99 0.04 . 5 . . . . . 5 CPI HE3 . 52500 1 35 . 1 . 1 6 6 TYR H H 1 7.72 0.04 . 5 . . . . . 6 TYR H . 52500 1 36 . 1 . 1 6 6 TYR HA H 1 4.75 0.04 . 5 . . . . . 6 TYR HA . 52500 1 37 . 1 . 1 6 6 TYR HB2 H 1 2.88 0.04 . 5 . . . . . 6 TYR HB2 . 52500 1 38 . 1 . 1 6 6 TYR HB3 H 1 2.96 0.04 . 5 . . . . . 6 TYR HB3 . 52500 1 39 . 1 . 1 6 6 TYR HD1 H 1 7.02 0.04 . 5 . . . . . 6 TYR HD1 . 52500 1 40 . 1 . 1 6 6 TYR HD2 H 1 7.02 0.04 . 5 . . . . . 6 TYR HD2 . 52500 1 41 . 1 . 1 6 6 TYR HE1 H 1 6.74 0.04 . 5 . . . . . 6 TYR HE1 . 52500 1 42 . 1 . 1 6 6 TYR HE2 H 1 6.74 0.04 . 5 . . . . . 6 TYR HE2 . 52500 1 43 . 1 . 1 7 7 CPI HA H 1 5.11 0.04 . 5 . . . . . 7 CPI HA . 52500 1 44 . 1 . 1 7 7 CPI HB2 H 1 1.11 0.04 . 5 . . . . . 7 CPI HB2 . 52500 1 45 . 1 . 1 7 7 CPI HB3 H 1 2.11 0.04 . 5 . . . . . 7 CPI HB3 . 52500 1 46 . 1 . 1 7 7 CPI HG2 H 1 1.11 0.04 . 5 . . . . . 7 CPI HG2 . 52500 1 47 . 1 . 1 7 7 CPI HG3 H 1 1.34 0.04 . 5 . . . . . 7 CPI HG3 . 52500 1 48 . 1 . 1 7 7 CPI HD2 H 1 0.15 0.04 . 5 . . . . . 7 CPI HD2 . 52500 1 49 . 1 . 1 7 7 CPI HD3 H 1 1.24 0.04 . 5 . . . . . 7 CPI HD3 . 52500 1 50 . 1 . 1 7 7 CPI HE2 H 1 3.66 0.04 . 5 . . . . . 7 CPI HE2 . 52500 1 51 . 1 . 1 7 7 CPI HE3 H 1 3.11 0.04 . 5 . . . . . 7 CPI HE3 . 52500 1 52 . 1 . 1 8 8 TYR H H 1 7.79 0.04 . 5 . . . . . 8 TYR H . 52500 1 53 . 1 . 1 8 8 TYR HA H 1 4.75 0.04 . 5 . . . . . 8 TYR HA . 52500 1 54 . 1 . 1 8 8 TYR HB2 H 1 2.88 0.04 . 5 . . . . . 8 TYR HB2 . 52500 1 55 . 1 . 1 8 8 TYR HB3 H 1 3.01 0.04 . 5 . . . . . 8 TYR HB3 . 52500 1 56 . 1 . 1 8 8 TYR HD1 H 1 7.00 0.04 . 5 . . . . . 8 TYR HD1 . 52500 1 57 . 1 . 1 8 8 TYR HD2 H 1 7.00 0.04 . 5 . . . . . 8 TYR HD2 . 52500 1 58 . 1 . 1 8 8 TYR HE1 H 1 6.74 0.04 . 5 . . . . . 8 TYR HE1 . 52500 1 59 . 1 . 1 8 8 TYR HE2 H 1 6.74 0.04 . 5 . . . . . 8 TYR HE2 . 52500 1 60 . 1 . 1 9 9 CPI HA H 1 5.07 0.04 . 5 . . . . . 9 CPI HA . 52500 1 61 . 1 . 1 9 9 CPI HB2 H 1 1.02 0.04 . 5 . . . . . 9 CPI HB2 . 52500 1 62 . 1 . 1 9 9 CPI HB3 H 1 2.11 0.04 . 5 . . . . . 9 CPI HB3 . 52500 1 63 . 1 . 1 9 9 CPI HG2 H 1 1.28 0.04 . 5 . . . . . 9 CPI HG2 . 52500 1 64 . 1 . 1 9 9 CPI HG3 H 1 1.07 0.04 . 5 . . . . . 9 CPI HG3 . 52500 1 65 . 1 . 1 9 9 CPI HD2 H 1 0.00 0.04 . 5 . . . . . 9 CPI HD2 . 52500 1 66 . 1 . 1 9 9 CPI HD3 H 1 1.20 0.04 . 5 . . . . . 9 CPI HD3 . 52500 1 67 . 1 . 1 9 9 CPI HE2 H 1 3.60 0.04 . 5 . . . . . 9 CPI HE2 . 52500 1 68 . 1 . 1 9 9 CPI HE3 H 1 3.08 0.04 . 5 . . . . . 9 CPI HE3 . 52500 1 69 . 1 . 1 10 10 TYR H H 1 7.69 0.04 . 5 . . . . . 10 TYR H . 52500 1 70 . 1 . 1 10 10 TYR HA H 1 4.74 0.04 . 5 . . . . . 10 TYR HA . 52500 1 71 . 1 . 1 10 10 TYR HB2 H 1 2.88 0.04 . 5 . . . . . 10 TYR HB2 . 52500 1 72 . 1 . 1 10 10 TYR HB3 H 1 2.96 0.04 . 5 . . . . . 10 TYR HB3 . 52500 1 73 . 1 . 1 10 10 TYR HD1 H 1 7.02 0.04 . 5 . . . . . 10 TYR HD1 . 52500 1 74 . 1 . 1 10 10 TYR HD2 H 1 7.02 0.04 . 5 . . . . . 10 TYR HD2 . 52500 1 75 . 1 . 1 10 10 TYR HE1 H 1 6.74 0.04 . 5 . . . . . 10 TYR HE1 . 52500 1 76 . 1 . 1 10 10 TYR HE2 H 1 6.74 0.04 . 5 . . . . . 10 TYR HE2 . 52500 1 77 . 1 . 1 11 11 CPI HA H 1 4.98 0.04 . 5 . . . . . 11 CPI HA . 52500 1 78 . 1 . 1 11 11 CPI HB2 H 1 1.08 0.04 . 5 . . . . . 11 CPI HB2 . 52500 1 79 . 1 . 1 11 11 CPI HB3 H 1 2.11 0.04 . 5 . . . . . 11 CPI HB3 . 52500 1 80 . 1 . 1 11 11 CPI HG2 H 1 1.14 0.04 . 5 . . . . . 11 CPI HG2 . 52500 1 81 . 1 . 1 11 11 CPI HG3 H 1 1.08 0.04 . 5 . . . . . 11 CPI HG3 . 52500 1 82 . 1 . 1 11 11 CPI HD2 H 1 0.18 0.04 . 5 . . . . . 11 CPI HD2 . 52500 1 83 . 1 . 1 11 11 CPI HD3 H 1 1.22 0.04 . 5 . . . . . 11 CPI HD3 . 52500 1 84 . 1 . 1 11 11 CPI HE2 H 1 3.53 0.04 . 5 . . . . . 11 CPI HE2 . 52500 1 85 . 1 . 1 11 11 CPI HE3 H 1 2.85 0.04 . 5 . . . . . 11 CPI HE3 . 52500 1 stop_ save_