################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6598 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_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 . 6598 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 2 2 LYS HA H 1 4.353 0.02 . 1 . . . . . . . . 6598 1 2 . 1 1 2 2 LYS HB2 H 1 1.759 0.02 . 1 . . . . . . . . 6598 1 3 . 1 1 2 2 LYS HG2 H 1 1.455 0.02 . 1 . . . . . . . . 6598 1 4 . 1 1 3 3 ASN HA H 1 4.689 0.02 . 1 . . . . . . . . 6598 1 5 . 1 1 3 3 ASN HB2 H 1 2.84 0.02 . 1 . . . . . . . . 6598 1 6 . 1 1 3 3 ASN HD21 H 1 7.594 0.02 . 1 . . . . . . . . 6598 1 7 . 1 1 3 3 ASN HD22 H 1 6.764 0.02 . 1 . . . . . . . . 6598 1 8 . 1 1 4 4 ARG HA H 1 4.311 0.02 . 1 . . . . . . . . 6598 1 9 . 1 1 4 4 ARG HB2 H 1 1.775 0.02 . 1 . . . . . . . . 6598 1 10 . 1 1 4 4 ARG HG2 H 1 1.607 0.02 . 1 . . . . . . . . 6598 1 11 . 1 1 5 5 LEU HA H 1 4.255 0.02 . 1 . . . . . . . . 6598 1 12 . 1 1 5 5 LEU HB2 H 1 1.682 0.02 . 1 . . . . . . . . 6598 1 13 . 1 1 6 6 GLY HA2 H 1 3.976 0.02 . 2 . . . . . . . . 6598 1 14 . 1 1 7 7 THR HA H 1 3.955 0.02 . 1 . . . . . . . . 6598 1 15 . 1 1 7 7 THR HB H 1 4.068 0.02 . 1 . . . . . . . . 6598 1 16 . 1 1 8 8 TRP HA H 1 4.32 0.02 . 1 . . . . . . . . 6598 1 17 . 1 1 8 8 TRP HB2 H 1 3.251 0.02 . 1 . . . . . . . . 6598 1 18 . 1 1 8 8 TRP HD1 H 1 7.168 0.02 . 1 . . . . . . . . 6598 1 19 . 1 1 8 8 TRP HE1 H 1 10.077 0.02 . 1 . . . . . . . . 6598 1 20 . 1 1 8 8 TRP HE3 H 1 7.271 0.02 . 1 . . . . . . . . 6598 1 21 . 1 1 8 8 TRP HZ2 H 1 7.37 0.02 . 1 . . . . . . . . 6598 1 22 . 1 1 8 8 TRP HZ3 H 1 6.728 0.02 . 1 . . . . . . . . 6598 1 23 . 1 1 8 8 TRP HH2 H 1 6.988 0.02 . 1 . . . . . . . . 6598 1 24 . 1 1 9 9 TRP HA H 1 4.295 0.02 . 1 . . . . . . . . 6598 1 25 . 1 1 9 9 TRP HB2 H 1 3.222 0.02 . 1 . . . . . . . . 6598 1 26 . 1 1 9 9 TRP HD1 H 1 7.143 0.02 . 1 . . . . . . . . 6598 1 27 . 1 1 9 9 TRP HE1 H 1 10.016 0.02 . 1 . . . . . . . . 6598 1 28 . 1 1 9 9 TRP HE3 H 1 7.35 0.02 . 1 . . . . . . . . 6598 1 29 . 1 1 9 9 TRP HZ2 H 1 7.37 0.02 . 1 . . . . . . . . 6598 1 30 . 1 1 9 9 TRP HZ3 H 1 6.831 0.02 . 1 . . . . . . . . 6598 1 31 . 1 1 9 9 TRP HH2 H 1 6.986 0.02 . 1 . . . . . . . . 6598 1 32 . 1 1 10 10 VAL HA H 1 3.417 0.02 . 1 . . . . . . . . 6598 1 33 . 1 1 10 10 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 6598 1 34 . 1 1 11 11 ALA HA H 1 3.892 0.02 . 1 . . . . . . . . 6598 1 35 . 1 1 12 12 ILE HA H 1 3.653 0.02 . 1 . . . . . . . . 6598 1 36 . 1 1 12 12 ILE HB H 1 2.014 0.02 . 1 . . . . . . . . 6598 1 37 . 1 1 13 13 LEU HA H 1 3.972 0.02 . 1 . . . . . . . . 6598 1 38 . 1 1 13 13 LEU HB2 H 1 1.659 0.02 . 1 . . . . . . . . 6598 1 39 . 1 1 14 14 CYS HA H 1 3.98 0.02 . 1 . . . . . . . . 6598 1 40 . 1 1 14 14 CYS HB2 H 1 2.595 0.02 . 1 . . . . . . . . 6598 1 41 . 1 1 15 15 MET HA H 1 4.036 0.02 . 1 . . . . . . . . 6598 1 42 . 1 1 15 15 MET HB2 H 1 2.06 0.02 . 1 . . . . . . . . 6598 1 43 . 1 1 15 15 MET HG2 H 1 2.704 0.02 . 1 . . . . . . . . 6598 1 44 . 1 1 16 16 LEU HA H 1 4.077 0.02 . 1 . . . . . . . . 6598 1 45 . 1 1 16 16 LEU HG H 1 1.536 0.02 . 1 . . . . . . . . 6598 1 46 . 1 1 17 17 LEU HA H 1 4.059 0.02 . 1 . . . . . . . . 6598 1 47 . 1 1 17 17 LEU HB2 H 1 1.583 0.02 . 1 . . . . . . . . 6598 1 48 . 1 1 18 18 ALA HA H 1 4.012 0.02 . 1 . . . . . . . . 6598 1 49 . 1 1 19 19 SER HA H 1 4.226 0.02 . 1 . . . . . . . . 6598 1 50 . 1 1 20 20 HIS HA H 1 4.637 0.02 . 1 . . . . . . . . 6598 1 51 . 1 1 20 20 HIS HB2 H 1 3.188 0.02 . 1 . . . . . . . . 6598 1 52 . 1 1 20 20 HIS HD1 H 1 7.28 0.02 . 1 . . . . . . . . 6598 1 53 . 1 1 20 20 HIS HE1 H 1 8.67 0.02 . 1 . . . . . . . . 6598 1 54 . 1 1 21 21 LEU HA H 1 4.212 0.02 . 1 . . . . . . . . 6598 1 55 . 1 1 22 22 SER HA H 1 4.332 0.02 . 1 . . . . . . . . 6598 1 56 . 1 1 22 22 SER HB2 H 1 3.923 0.02 . 1 . . . . . . . . 6598 1 57 . 1 1 23 23 THR HA H 1 4.271 0.02 . 1 . . . . . . . . 6598 1 58 . 1 1 23 23 THR HB H 1 4.271 0.02 . 1 . . . . . . . . 6598 1 59 . 1 1 24 24 VAL HA H 1 3.963 0.02 . 1 . . . . . . . . 6598 1 60 . 1 1 24 24 VAL HB H 1 2.104 0.02 . 1 . . . . . . . . 6598 1 61 . 1 1 25 25 LYS HA H 1 4.234 0.02 . 1 . . . . . . . . 6598 1 62 . 1 1 25 25 LYS HB2 H 1 1.836 0.02 . 1 . . . . . . . . 6598 1 63 . 1 1 25 25 LYS HG2 H 1 1.421 0.02 . 1 . . . . . . . . 6598 1 64 . 1 1 26 26 ALA HA H 1 4.277 0.02 . 1 . . . . . . . . 6598 1 65 . 1 1 27 27 ARG HA H 1 4.292 0.02 . 1 . . . . . . . . 6598 1 66 . 1 1 27 27 ARG HB2 H 1 1.805 0.02 . 1 . . . . . . . . 6598 1 67 . 1 1 27 27 ARG HG2 H 1 1.659 0.02 . 1 . . . . . . . . 6598 1 68 . 1 1 28 28 GLY HA2 H 1 3.947 0.02 . 2 . . . . . . . . 6598 1 69 . 1 1 29 29 ILE HA H 1 4.185 0.02 . 1 . . . . . . . . 6598 1 70 . 1 1 29 29 ILE HB H 1 1.872 0.02 . 1 . . . . . . . . 6598 1 71 . 1 1 29 29 ILE HG12 H 1 1.439 0.02 . 1 . . . . . . . . 6598 1 72 . 1 1 30 30 LYS HA H 1 4.237 0.02 . 1 . . . . . . . . 6598 1 73 . 1 1 30 30 LYS HB2 H 1 1.832 0.02 . 1 . . . . . . . . 6598 1 74 . 1 1 30 30 LYS HD2 H 1 1.666 0.02 . 1 . . . . . . . . 6598 1 75 . 1 1 30 30 LYS HE2 H 1 2.988 0.02 . 1 . . . . . . . . 6598 1 stop_ save_