################################### # 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 6462 _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 . 6462 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 ARG HA H 1 4.061 . . . . . . . . . . . 6462 1 2 . 1 1 1 1 ARG HB3 H 1 1.968 . . . . . . . . . . . 6462 1 3 . 1 1 1 1 ARG HB2 H 1 1.794 . . . . . . . . . . . 6462 1 4 . 1 1 1 1 ARG HG2 H 1 1.672 . . . . . . . . . . . 6462 1 5 . 1 1 1 1 ARG HD2 H 1 3.131 . . . . . . . . . . . 6462 1 6 . 1 1 1 1 ARG HE H 1 7.147 . . . . . . . . . . . 6462 1 7 . 1 1 2 2 ARG H H 1 8.471 . . . . . . . . . . . 6462 1 8 . 1 1 2 2 ARG HA H 1 4.112 . . . . . . . . . . . 6462 1 9 . 1 1 2 2 ARG HB3 H 1 1.534 . . . . . . . . . . . 6462 1 10 . 1 1 2 2 ARG HB2 H 1 1.58 . . . . . . . . . . . 6462 1 11 . 1 1 2 2 ARG HG3 H 1 1.222 . . . . . . . . . . . 6462 1 12 . 1 1 2 2 ARG HG2 H 1 1.349 . . . . . . . . . . . 6462 1 13 . 1 1 2 2 ARG HD3 H 1 2.941 . . . . . . . . . . . 6462 1 14 . 1 1 2 2 ARG HD2 H 1 2.903 . . . . . . . . . . . 6462 1 15 . 1 1 2 2 ARG HE H 1 6.86 . . . . . . . . . . . 6462 1 16 . 1 1 3 3 TRP H H 1 7.58 . . . . . . . . . . . 6462 1 17 . 1 1 3 3 TRP HA H 1 4.734 . . . . . . . . . . . 6462 1 18 . 1 1 3 3 TRP HB2 H 1 3.117 . . . . . . . . . . . 6462 1 19 . 1 1 3 3 TRP HD1 H 1 7.147 . . . . . . . . . . . 6462 1 20 . 1 1 3 3 TRP HE1 H 1 9.692 . . . . . . . . . . . 6462 1 21 . 1 1 3 3 TRP HZ2 H 1 7.383 . . . . . . . . . . . 6462 1 22 . 1 1 3 3 TRP HH2 H 1 7.041 . . . . . . . . . . . 6462 1 23 . 1 1 3 3 TRP HZ3 H 1 7.027 . . . . . . . . . . . 6462 1 24 . 1 1 3 3 TRP HE3 H 1 7.582 . . . . . . . . . . . 6462 1 25 . 1 1 4 4 GLN H H 1 7.914 . . . . . . . . . . . 6462 1 26 . 1 1 4 4 GLN HA H 1 4.33 . . . . . . . . . . . 6462 1 27 . 1 1 4 4 GLN HB2 H 1 1.886 . . . . . . . . . . . 6462 1 28 . 1 1 4 4 GLN HG3 H 1 2.206 . . . . . . . . . . . 6462 1 29 . 1 1 4 4 GLN HG2 H 1 2.049 . . . . . . . . . . . 6462 1 30 . 1 1 4 4 GLN HE21 H 1 6.7 . . . . . . . . . . . 6462 1 31 . 1 1 4 4 GLN HE22 H 1 7.353 . . . . . . . . . . . 6462 1 32 . 1 1 5 5 TRP H H 1 7.653 . . . . . . . . . . . 6462 1 33 . 1 1 5 5 TRP HA H 1 4.444 . . . . . . . . . . . 6462 1 34 . 1 1 5 5 TRP HB2 H 1 3.243 . . . . . . . . . . . 6462 1 35 . 1 1 5 5 TRP HD1 H 1 7.262 . . . . . . . . . . . 6462 1 36 . 1 1 5 5 TRP HE1 H 1 9.768 . . . . . . . . . . . 6462 1 37 . 1 1 5 5 TRP HZ2 H 1 7.362 . . . . . . . . . . . 6462 1 38 . 1 1 5 5 TRP HH2 H 1 7.028 . . . . . . . . . . . 6462 1 39 . 1 1 5 5 TRP HZ3 H 1 6.99 . . . . . . . . . . . 6462 1 40 . 1 1 5 5 TRP HE3 H 1 7.477 . . . . . . . . . . . 6462 1 41 . 1 1 6 6 ARG H H 1 7.749 . . . . . . . . . . . 6462 1 42 . 1 1 6 6 ARG HA H 1 4.139 . . . . . . . . . . . 6462 1 43 . 1 1 6 6 ARG HB3 H 1 1.767 . . . . . . . . . . . 6462 1 44 . 1 1 6 6 ARG HB2 H 1 1.631 . . . . . . . . . . . 6462 1 45 . 1 1 6 6 ARG HG2 H 1 1.426 . . . . . . . . . . . 6462 1 46 . 1 1 6 6 ARG HD2 H 1 3.112 . . . . . . . . . . . 6462 1 47 . 1 1 6 6 ARG HE H 1 7.051 . . . . . . . . . . . 6462 1 48 . 1 1 7 7 MET H H 1 7.742 . . . . . . . . . . . 6462 1 49 . 1 1 7 7 MET HA H 1 4.246 . . . . . . . . . . . 6462 1 50 . 1 1 7 7 MET HB3 H 1 2.067 . . . . . . . . . . . 6462 1 51 . 1 1 7 7 MET HB2 H 1 2.008 . . . . . . . . . . . 6462 1 52 . 1 1 7 7 MET HG3 H 1 2.592 . . . . . . . . . . . 6462 1 53 . 1 1 7 7 MET HG2 H 1 2.521 . . . . . . . . . . . 6462 1 54 . 1 1 8 8 LYS H H 1 7.907 . . . . . . . . . . . 6462 1 55 . 1 1 8 8 LYS HA H 1 4.218 . . . . . . . . . . . 6462 1 56 . 1 1 8 8 LYS HB2 H 1 1.834 . . . . . . . . . . . 6462 1 57 . 1 1 8 8 LYS HG2 H 1 1.434 . . . . . . . . . . . 6462 1 58 . 1 1 8 8 LYS HD2 H 1 1.684 . . . . . . . . . . . 6462 1 59 . 1 1 8 8 LYS HE2 H 1 2.994 . . . . . . . . . . . 6462 1 60 . 1 1 8 8 LYS HZ1 H 1 7.421 . . . . . . . . . . . 6462 1 61 . 1 1 8 8 LYS HZ2 H 1 7.421 . . . . . . . . . . . 6462 1 62 . 1 1 8 8 LYS HZ3 H 1 7.421 . . . . . . . . . . . 6462 1 63 . 1 1 9 9 LYS H H 1 7.925 . . . . . . . . . . . 6462 1 64 . 1 1 9 9 LYS HA H 1 4.26 . . . . . . . . . . . 6462 1 65 . 1 1 9 9 LYS HB2 H 1 1.75 . . . . . . . . . . . 6462 1 66 . 1 1 9 9 LYS HG2 H 1 1.422 . . . . . . . . . . . 6462 1 67 . 1 1 9 9 LYS HD2 H 1 1.679 . . . . . . . . . . . 6462 1 68 . 1 1 9 9 LYS HE2 H 1 2.994 . . . . . . . . . . . 6462 1 69 . 1 1 9 9 LYS HZ1 H 1 7.421 . . . . . . . . . . . 6462 1 70 . 1 1 9 9 LYS HZ2 H 1 7.421 . . . . . . . . . . . 6462 1 71 . 1 1 9 9 LYS HZ3 H 1 7.421 . . . . . . . . . . . 6462 1 72 . 1 1 10 10 LEU H H 1 7.83 . . . . . . . . . . . 6462 1 73 . 1 1 10 10 LEU HA H 1 4.364 . . . . . . . . . . . 6462 1 74 . 1 1 10 10 LEU HB2 H 1 1.681 . . . . . . . . . . . 6462 1 75 . 1 1 10 10 LEU HG H 1 1.616 . . . . . . . . . . . 6462 1 76 . 1 1 10 10 LEU HD11 H 1 0.942 . . . . . . . . . . . 6462 1 77 . 1 1 10 10 LEU HD12 H 1 0.942 . . . . . . . . . . . 6462 1 78 . 1 1 10 10 LEU HD13 H 1 0.942 . . . . . . . . . . . 6462 1 79 . 1 1 10 10 LEU HD21 H 1 0.878 . . . . . . . . . . . 6462 1 80 . 1 1 10 10 LEU HD22 H 1 0.878 . . . . . . . . . . . 6462 1 81 . 1 1 10 10 LEU HD23 H 1 0.878 . . . . . . . . . . . 6462 1 82 . 1 1 11 11 GLY H H 1 7.842 . . . . . . . . . . . 6462 1 83 . 1 1 11 11 GLY HA2 H 1 3.833 . . . . . . . . . . . 6462 1 stop_ save_