################################### # 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_Shift_tyrosine_mutant_in_water _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Shift_tyrosine_mutant_in_water _Assigned_chem_shift_list.Entry_ID 5487 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_Water_4C _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 $water_sample . 5487 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 LYS HA H 1 3.964 0.001 . 1 . . . . . . . . 5487 1 2 . 1 1 1 1 LYS HB3 H 1 1.927 0.001 . 2 . . . . . . . . 5487 1 3 . 1 1 1 1 LYS HB2 H 1 1.899 0.001 . 2 . . . . . . . . 5487 1 4 . 1 1 2 2 TRP H H 1 8.776 0.001 . 1 . . . . . . . . 5487 1 5 . 1 1 2 2 TRP HA H 1 4.690 0.001 . 1 . . . . . . . . 5487 1 6 . 1 1 2 2 TRP HB3 H 1 2.967 0.001 . 2 . . . . . . . . 5487 1 7 . 1 1 2 2 TRP HB2 H 1 3.141 0.001 . 2 . . . . . . . . 5487 1 8 . 1 1 2 2 TRP HD1 H 1 7.139 0.001 . 1 . . . . . . . . 5487 1 9 . 1 1 2 2 TRP HE1 H 1 10.123 0.001 . 2 . . . . . . . . 5487 1 10 . 1 1 2 2 TRP HZ2 H 1 7.473 0.001 . 2 . . . . . . . . 5487 1 11 . 1 1 2 2 TRP HH2 H 1 7.210 0.001 . 1 . . . . . . . . 5487 1 12 . 1 1 2 2 TRP HZ3 H 1 6.938 0.001 . 2 . . . . . . . . 5487 1 13 . 1 1 2 2 TRP HE3 H 1 7.553 0.001 . 2 . . . . . . . . 5487 1 14 . 1 1 3 3 TYR H H 1 7.969 0.001 . 1 . . . . . . . . 5487 1 15 . 1 1 3 3 TYR HA H 1 4.619 0.001 . 1 . . . . . . . . 5487 1 16 . 1 1 3 3 TYR HB3 H 1 2.589 0.001 . 2 . . . . . . . . 5487 1 17 . 1 1 3 3 TYR HB2 H 1 2.705 0.001 . 2 . . . . . . . . 5487 1 18 . 1 1 3 3 TYR HD1 H 1 6.558 0.001 . 2 . . . . . . . . 5487 1 19 . 1 1 3 3 TYR HE1 H 1 6.711 0.001 . 2 . . . . . . . . 5487 1 20 . 1 1 4 4 PHE H H 1 8.456 0.001 . 1 . . . . . . . . 5487 1 21 . 1 1 4 4 PHE HA H 1 4.479 0.001 . 1 . . . . . . . . 5487 1 22 . 1 1 4 4 PHE HB2 H 1 2.989 0.001 . 2 . . . . . . . . 5487 1 23 . 1 1 4 4 PHE HD1 H 1 7.190 0.001 . 2 . . . . . . . . 5487 1 24 . 1 1 4 4 PHE HE1 H 1 7.278 0.001 . 2 . . . . . . . . 5487 1 25 . 1 1 5 5 ARG H H 1 8.321 0.001 . 1 . . . . . . . . 5487 1 26 . 1 1 5 5 ARG HA H 1 4.588 0.001 . 1 . . . . . . . . 5487 1 27 . 1 1 5 5 ARG HB3 H 1 1.487 0.001 . 2 . . . . . . . . 5487 1 28 . 1 1 5 5 ARG HB2 H 1 1.658 0.001 . 2 . . . . . . . . 5487 1 29 . 1 1 5 5 ARG HG3 H 1 1.408 0.001 . 2 . . . . . . . . 5487 1 30 . 1 1 5 5 ARG HG2 H 1 1.387 0.001 . 2 . . . . . . . . 5487 1 31 . 1 1 5 5 ARG HD2 H 1 2.874 0.001 . 2 . . . . . . . . 5487 1 32 . 1 1 6 6 VAL H H 1 8.585 0.001 . 1 . . . . . . . . 5487 1 33 . 1 1 6 6 VAL HA H 1 4.227 0.001 . 1 . . . . . . . . 5487 1 34 . 1 1 6 6 VAL HB H 1 1.919 0.001 . 1 . . . . . . . . 5487 1 35 . 1 1 6 6 VAL HG21 H 1 0.894 0.001 . 4 . . . . . . . . 5487 1 36 . 1 1 6 6 VAL HG22 H 1 0.894 0.001 . 4 . . . . . . . . 5487 1 37 . 1 1 6 6 VAL HG23 H 1 0.894 0.001 . 4 . . . . . . . . 5487 1 38 . 1 1 7 7 TYR H H 1 8.672 0.001 . 1 . . . . . . . . 5487 1 39 . 1 1 7 7 TYR HA H 1 4.710 0.001 . 1 . . . . . . . . 5487 1 40 . 1 1 7 7 TYR HB3 H 1 2.757 0.001 . 2 . . . . . . . . 5487 1 41 . 1 1 7 7 TYR HB2 H 1 2.948 0.001 . 2 . . . . . . . . 5487 1 42 . 1 1 7 7 TYR HD1 H 1 6.620 0.001 . 2 . . . . . . . . 5487 1 43 . 1 1 7 7 TYR HE1 H 1 6.609 0.001 . 2 . . . . . . . . 5487 1 44 . 1 1 8 8 TYR H H 1 8.748 0.001 . 1 . . . . . . . . 5487 1 45 . 1 1 8 8 TYR HA H 1 4.541 0.001 . 1 . . . . . . . . 5487 1 46 . 1 1 8 8 TYR HB2 H 1 2.878 0.001 . 2 . . . . . . . . 5487 1 47 . 1 1 8 8 TYR HD1 H 1 7.079 0.001 . 2 . . . . . . . . 5487 1 48 . 1 1 8 8 TYR HE1 H 1 6.900 0.001 . 2 . . . . . . . . 5487 1 49 . 1 1 9 9 ARG H H 1 8.788 0.001 . 1 . . . . . . . . 5487 1 50 . 1 1 9 9 ARG HA H 1 3.830 0.001 . 1 . . . . . . . . 5487 1 51 . 1 1 9 9 ARG HB3 H 1 1.433 0.001 . 2 . . . . . . . . 5487 1 52 . 1 1 9 9 ARG HB2 H 1 1.744 0.001 . 2 . . . . . . . . 5487 1 53 . 1 1 9 9 ARG HG3 H 1 1.302 0.001 . 2 . . . . . . . . 5487 1 54 . 1 1 9 9 ARG HG2 H 1 1.750 0.001 . 2 . . . . . . . . 5487 1 55 . 1 1 10 10 GLY H H 1 7.397 0.001 . 1 . . . . . . . . 5487 1 56 . 1 1 10 10 GLY HA3 H 1 3.721 0.001 . 2 . . . . . . . . 5487 1 57 . 1 1 10 10 GLY HA2 H 1 3.906 0.001 . 2 . . . . . . . . 5487 1 58 . 1 1 11 11 ILE H H 1 7.695 0.001 . 1 . . . . . . . . 5487 1 59 . 1 1 11 11 ILE HA H 1 5.269 0.001 . 1 . . . . . . . . 5487 1 60 . 1 1 11 11 ILE HB H 1 1.751 0.001 . 1 . . . . . . . . 5487 1 61 . 1 1 11 11 ILE HD11 H 1 0.546 0.001 . 1 . . . . . . . . 5487 1 62 . 1 1 11 11 ILE HD12 H 1 0.546 0.001 . 1 . . . . . . . . 5487 1 63 . 1 1 11 11 ILE HD13 H 1 0.546 0.001 . 1 . . . . . . . . 5487 1 64 . 1 1 11 11 ILE HG12 H 1 1.061 0.001 . 4 . . . . . . . . 5487 1 65 . 1 1 11 11 ILE HG13 H 1 0.811 0.001 . 4 . . . . . . . . 5487 1 66 . 1 1 11 11 ILE HG21 H 1 1.279 0.001 . 4 . . . . . . . . 5487 1 67 . 1 1 11 11 ILE HG22 H 1 1.279 0.001 . 4 . . . . . . . . 5487 1 68 . 1 1 11 11 ILE HG23 H 1 1.279 0.001 . 4 . . . . . . . . 5487 1 69 . 1 1 12 12 TYR H H 1 8.409 0.001 . 1 . . . . . . . . 5487 1 70 . 1 1 12 12 TYR HA H 1 4.767 0.001 . 1 . . . . . . . . 5487 1 71 . 1 1 12 12 TYR HB3 H 1 2.735 0.001 . 2 . . . . . . . . 5487 1 72 . 1 1 12 12 TYR HB2 H 1 2.799 0.001 . 2 . . . . . . . . 5487 1 73 . 1 1 12 12 TYR HD1 H 1 6.956 0.001 . 2 . . . . . . . . 5487 1 74 . 1 1 12 12 TYR HE1 H 1 6.736 0.001 . 2 . . . . . . . . 5487 1 75 . 1 1 13 13 TYR H H 1 8.705 0.001 . 1 . . . . . . . . 5487 1 76 . 1 1 13 13 TYR HA H 1 4.527 0.001 . 1 . . . . . . . . 5487 1 77 . 1 1 13 13 TYR HB2 H 1 2.800 0.001 . 2 . . . . . . . . 5487 1 78 . 1 1 13 13 TYR HD1 H 1 7.100 0.001 . 2 . . . . . . . . 5487 1 79 . 1 1 13 13 TYR HE1 H 1 6.873 0.001 . 2 . . . . . . . . 5487 1 80 . 1 1 14 14 ARG H H 1 8.519 0.001 . 1 . . . . . . . . 5487 1 81 . 1 1 14 14 ARG HA H 1 4.255 0.001 . 1 . . . . . . . . 5487 1 82 . 1 1 14 14 ARG HB3 H 1 1.607 0.001 . 2 . . . . . . . . 5487 1 83 . 1 1 14 14 ARG HB2 H 1 1.793 0.001 . 2 . . . . . . . . 5487 1 84 . 1 1 14 14 ARG HG2 H 1 1.468 0.001 . 2 . . . . . . . . 5487 1 85 . 1 1 14 14 ARG HD2 H 1 2.678 0.001 . 2 . . . . . . . . 5487 1 86 . 1 1 15 15 ARG H H 1 8.484 0.001 . 1 . . . . . . . . 5487 1 87 . 1 1 15 15 ARG HA H 1 4.381 0.001 . 1 . . . . . . . . 5487 1 88 . 1 1 15 15 ARG HG2 H 1 1.374 0.001 . 2 . . . . . . . . 5487 1 89 . 1 1 16 16 TYR H H 1 8.499 0.001 . 1 . . . . . . . . 5487 1 90 . 1 1 16 16 TYR HA H 1 4.742 0.001 . 1 . . . . . . . . 5487 1 91 . 1 1 16 16 TYR HB3 H 1 2.777 0.001 . 2 . . . . . . . . 5487 1 92 . 1 1 16 16 TYR HB2 H 1 2.966 0.001 . 2 . . . . . . . . 5487 1 93 . 1 1 16 16 TYR HD1 H 1 7.017 0.001 . 2 . . . . . . . . 5487 1 94 . 1 1 16 16 TYR HE1 H 1 6.759 0.001 . 2 . . . . . . . . 5487 1 95 . 1 1 17 17 ARG H H 1 8.396 0.001 . 1 . . . . . . . . 5487 1 96 . 1 1 17 17 ARG HA H 1 4.219 0.001 . 1 . . . . . . . . 5487 1 97 . 1 1 17 17 ARG HB3 H 1 1.555 0.001 . 2 . . . . . . . . 5487 1 98 . 1 1 17 17 ARG HB2 H 1 1.761 0.001 . 2 . . . . . . . . 5487 1 99 . 1 1 17 17 ARG HG2 H 1 0.907 0.001 . 2 . . . . . . . . 5487 1 100 . 1 1 17 17 ARG HD2 H 1 3.154 0.001 . 2 . . . . . . . . 5487 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 37 5487 1 1 36 5487 1 1 35 5487 1 2 68 5487 1 2 67 5487 1 2 66 5487 1 2 65 5487 1 2 64 5487 1 stop_ save_ ################################### # 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_Shift_tyrosine_mutant_in_DPC_micelles _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Shift_tyrosine_mutant_in_DPC_micelles _Assigned_chem_shift_list.Entry_ID 5487 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_DPC_40C _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 . . 2 $DPC_micelle_sample . 5487 2 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 LYS HA H 1 3.920 0.001 . 1 . . . . . . . . 5487 2 2 . 1 1 1 1 LYS HB2 H 1 1.597 0.001 . 2 . . . . . . . . 5487 2 3 . 1 1 1 1 LYS HG2 H 1 1.241 0.001 . 2 . . . . . . . . 5487 2 4 . 1 1 1 1 LYS HZ1 H 1 7.606 0.001 . 1 . . . . . . . . 5487 2 5 . 1 1 1 1 LYS HZ2 H 1 7.606 0.001 . 1 . . . . . . . . 5487 2 6 . 1 1 1 1 LYS HZ3 H 1 7.606 0.001 . 1 . . . . . . . . 5487 2 7 . 1 1 2 2 TRP H H 1 8.044 0.001 . 1 . . . . . . . . 5487 2 8 . 1 1 2 2 TRP HA H 1 4.266 0.001 . 1 . . . . . . . . 5487 2 9 . 1 1 2 2 TRP HB3 H 1 2.983 0.001 . 2 . . . . . . . . 5487 2 10 . 1 1 2 2 TRP HB2 H 1 3.142 0.001 . 2 . . . . . . . . 5487 2 11 . 1 1 2 2 TRP HD1 H 1 7.130 0.001 . 1 . . . . . . . . 5487 2 12 . 1 1 2 2 TRP HE1 H 1 8.858 0.001 . 2 . . . . . . . . 5487 2 13 . 1 1 2 2 TRP HZ2 H 1 7.418 0.001 . 2 . . . . . . . . 5487 2 14 . 1 1 2 2 TRP HH2 H 1 7.074 0.001 . 1 . . . . . . . . 5487 2 15 . 1 1 2 2 TRP HZ3 H 1 6.967 0.001 . 2 . . . . . . . . 5487 2 16 . 1 1 2 2 TRP HE3 H 1 7.488 0.001 . 2 . . . . . . . . 5487 2 17 . 1 1 3 3 TYR H H 1 7.878 0.001 . 1 . . . . . . . . 5487 2 18 . 1 1 3 3 TYR HA H 1 4.245 0.001 . 1 . . . . . . . . 5487 2 19 . 1 1 3 3 TYR HB3 H 1 2.885 0.001 . 2 . . . . . . . . 5487 2 20 . 1 1 3 3 TYR HB2 H 1 3.013 0.001 . 2 . . . . . . . . 5487 2 21 . 1 1 3 3 TYR HD1 H 1 6.712 0.001 . 2 . . . . . . . . 5487 2 22 . 1 1 3 3 TYR HE1 H 1 6.681 0.001 . 2 . . . . . . . . 5487 2 23 . 1 1 4 4 PHE H H 1 7.648 0.001 . 1 . . . . . . . . 5487 2 24 . 1 1 4 4 PHE HA H 1 4.406 0.001 . 1 . . . . . . . . 5487 2 25 . 1 1 4 4 PHE HB3 H 1 3.015 0.001 . 2 . . . . . . . . 5487 2 26 . 1 1 4 4 PHE HB2 H 1 3.139 0.001 . 2 . . . . . . . . 5487 2 27 . 1 1 4 4 PHE HD1 H 1 7.181 0.001 . 2 . . . . . . . . 5487 2 28 . 1 1 4 4 PHE HE1 H 1 7.223 0.001 . 2 . . . . . . . . 5487 2 29 . 1 1 5 5 ARG H H 1 7.943 0.001 . 1 . . . . . . . . 5487 2 30 . 1 1 5 5 ARG HA H 1 4.025 0.001 . 1 . . . . . . . . 5487 2 31 . 1 1 5 5 ARG HB2 H 1 2.114 0.001 . 2 . . . . . . . . 5487 2 32 . 1 1 5 5 ARG HG2 H 1 1.609 0.001 . 2 . . . . . . . . 5487 2 33 . 1 1 5 5 ARG HD2 H 1 3.161 0.001 . 2 . . . . . . . . 5487 2 34 . 1 1 5 5 ARG HE H 1 7.470 0.001 . 1 . . . . . . . . 5487 2 35 . 1 1 6 6 VAL H H 1 7.577 0.001 . 1 . . . . . . . . 5487 2 36 . 1 1 6 6 VAL HA H 1 3.804 0.001 . 1 . . . . . . . . 5487 2 37 . 1 1 6 6 VAL HB H 1 2.066 0.001 . 1 . . . . . . . . 5487 2 38 . 1 1 6 6 VAL HG21 H 1 0.852 0.001 . 4 . . . . . . . . 5487 2 39 . 1 1 6 6 VAL HG22 H 1 0.852 0.001 . 4 . . . . . . . . 5487 2 40 . 1 1 6 6 VAL HG23 H 1 0.852 0.001 . 4 . . . . . . . . 5487 2 41 . 1 1 6 6 VAL HG11 H 1 0.979 0.001 . 4 . . . . . . . . 5487 2 42 . 1 1 6 6 VAL HG12 H 1 0.979 0.001 . 4 . . . . . . . . 5487 2 43 . 1 1 6 6 VAL HG13 H 1 0.979 0.001 . 4 . . . . . . . . 5487 2 44 . 1 1 7 7 TYR H H 1 7.650 0.001 . 1 . . . . . . . . 5487 2 45 . 1 1 7 7 TYR HA H 1 4.348 0.001 . 1 . . . . . . . . 5487 2 46 . 1 1 7 7 TYR HB2 H 1 2.963 0.001 . 2 . . . . . . . . 5487 2 47 . 1 1 7 7 TYR HD1 H 1 6.829 0.001 . 2 . . . . . . . . 5487 2 48 . 1 1 7 7 TYR HE1 H 1 6.714 0.001 . 2 . . . . . . . . 5487 2 49 . 1 1 8 8 TYR H H 1 7.956 0.001 . 1 . . . . . . . . 5487 2 50 . 1 1 8 8 TYR HA H 1 4.260 0.001 . 1 . . . . . . . . 5487 2 51 . 1 1 8 8 TYR HB3 H 1 3.003 0.001 . 2 . . . . . . . . 5487 2 52 . 1 1 8 8 TYR HB2 H 1 3.028 0.001 . 2 . . . . . . . . 5487 2 53 . 1 1 8 8 TYR HD1 H 1 7.097 0.001 . 2 . . . . . . . . 5487 2 54 . 1 1 8 8 TYR HE1 H 1 6.791 0.001 . 2 . . . . . . . . 5487 2 55 . 1 1 9 9 ARG H H 1 7.920 0.001 . 1 . . . . . . . . 5487 2 56 . 1 1 9 9 ARG HA H 1 4.070 0.001 . 1 . . . . . . . . 5487 2 57 . 1 1 9 9 ARG HB2 H 1 2.278 0.001 . 2 . . . . . . . . 5487 2 58 . 1 1 9 9 ARG HG2 H 1 1.627 0.001 . 2 . . . . . . . . 5487 2 59 . 1 1 9 9 ARG HD2 H 1 3.121 0.001 . 2 . . . . . . . . 5487 2 60 . 1 1 9 9 ARG HE H 1 7.407 0.001 . 1 . . . . . . . . 5487 2 61 . 1 1 10 10 GLY H H 1 7.987 0.001 . 1 . . . . . . . . 5487 2 62 . 1 1 10 10 GLY HA2 H 1 3.871 0.001 . 2 . . . . . . . . 5487 2 63 . 1 1 11 11 ILE H H 1 7.771 0.001 . 1 . . . . . . . . 5487 2 64 . 1 1 11 11 ILE HA H 1 3.884 0.001 . 1 . . . . . . . . 5487 2 65 . 1 1 11 11 ILE HB H 1 1.840 0.001 . 1 . . . . . . . . 5487 2 66 . 1 1 11 11 ILE HG12 H 1 1.437 0.001 . 4 . . . . . . . . 5487 2 67 . 1 1 11 11 ILE HD11 H 1 0.806 0.001 . 1 . . . . . . . . 5487 2 68 . 1 1 11 11 ILE HD12 H 1 0.806 0.001 . 1 . . . . . . . . 5487 2 69 . 1 1 11 11 ILE HD13 H 1 0.806 0.001 . 1 . . . . . . . . 5487 2 70 . 1 1 11 11 ILE HG13 H 1 1.587 0.001 . 4 . . . . . . . . 5487 2 71 . 1 1 11 11 ILE HG21 H 1 1.119 0.001 . 4 . . . . . . . . 5487 2 72 . 1 1 11 11 ILE HG22 H 1 1.119 0.001 . 4 . . . . . . . . 5487 2 73 . 1 1 11 11 ILE HG23 H 1 1.119 0.001 . 4 . . . . . . . . 5487 2 74 . 1 1 12 12 TYR H H 1 7.881 0.001 . 1 . . . . . . . . 5487 2 75 . 1 1 12 12 TYR HA H 1 4.511 0.001 . 1 . . . . . . . . 5487 2 76 . 1 1 12 12 TYR HB3 H 1 3.041 0.001 . 2 . . . . . . . . 5487 2 77 . 1 1 12 12 TYR HB2 H 1 2.708 0.001 . 2 . . . . . . . . 5487 2 78 . 1 1 12 12 TYR HD1 H 1 6.976 0.001 . 2 . . . . . . . . 5487 2 79 . 1 1 12 12 TYR HE1 H 1 6.732 0.001 . 2 . . . . . . . . 5487 2 80 . 1 1 13 13 TYR H H 1 7.900 0.001 . 1 . . . . . . . . 5487 2 81 . 1 1 13 13 TYR HA H 1 4.277 0.001 . 1 . . . . . . . . 5487 2 82 . 1 1 13 13 TYR HB2 H 1 2.987 0.001 . 2 . . . . . . . . 5487 2 83 . 1 1 13 13 TYR HD1 H 1 7.023 0.001 . 2 . . . . . . . . 5487 2 84 . 1 1 13 13 TYR HE1 H 1 6.831 0.001 . 2 . . . . . . . . 5487 2 85 . 1 1 14 14 ARG H H 1 7.801 0.001 . 1 . . . . . . . . 5487 2 86 . 1 1 14 14 ARG HA H 1 4.047 0.001 . 1 . . . . . . . . 5487 2 87 . 1 1 14 14 ARG HB2 H 1 2.256 0.001 . 2 . . . . . . . . 5487 2 88 . 1 1 14 14 ARG HG2 H 1 1.587 0.001 . 2 . . . . . . . . 5487 2 89 . 1 1 14 14 ARG HD2 H 1 3.126 0.001 . 2 . . . . . . . . 5487 2 90 . 1 1 14 14 ARG HE H 1 7.367 0.001 . 1 . . . . . . . . 5487 2 91 . 1 1 15 15 ARG H H 1 7.702 0.001 . 1 . . . . . . . . 5487 2 92 . 1 1 15 15 ARG HA H 1 4.111 0.001 . 1 . . . . . . . . 5487 2 93 . 1 1 15 15 ARG HB2 H 1 1.718 0.001 . 2 . . . . . . . . 5487 2 94 . 1 1 15 15 ARG HG2 H 1 1.293 0.001 . 2 . . . . . . . . 5487 2 95 . 1 1 15 15 ARG HD2 H 1 2.984 0.001 . 2 . . . . . . . . 5487 2 96 . 1 1 15 15 ARG HE H 1 7.146 0.001 . 1 . . . . . . . . 5487 2 97 . 1 1 16 16 TYR H H 1 7.878 0.001 . 1 . . . . . . . . 5487 2 98 . 1 1 16 16 TYR HA H 1 4.231 0.001 . 1 . . . . . . . . 5487 2 99 . 1 1 16 16 TYR HB3 H 1 2.885 0.001 . 2 . . . . . . . . 5487 2 100 . 1 1 16 16 TYR HB2 H 1 3.003 0.001 . 2 . . . . . . . . 5487 2 101 . 1 1 16 16 TYR HD1 H 1 6.755 0.001 . 2 . . . . . . . . 5487 2 102 . 1 1 16 16 TYR HE1 H 1 6.648 0.001 . 2 . . . . . . . . 5487 2 103 . 1 1 17 17 ARG H H 1 7.822 0.001 . 1 . . . . . . . . 5487 2 104 . 1 1 17 17 ARG HA H 1 4.089 0.001 . 1 . . . . . . . . 5487 2 105 . 1 1 17 17 ARG HB3 H 1 1.715 0.001 . 2 . . . . . . . . 5487 2 106 . 1 1 17 17 ARG HB2 H 1 1.833 0.001 . 2 . . . . . . . . 5487 2 107 . 1 1 17 17 ARG HG2 H 1 1.526 0.001 . 2 . . . . . . . . 5487 2 108 . 1 1 17 17 ARG HD2 H 1 3.121 0.001 . 2 . . . . . . . . 5487 2 109 . 1 1 17 17 ARG HE H 1 7.270 0.001 . 1 . . . . . . . . 5487 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 43 5487 2 1 42 5487 2 1 41 5487 2 1 40 5487 2 1 39 5487 2 1 38 5487 2 2 73 5487 2 2 72 5487 2 2 71 5487 2 2 70 5487 2 2 66 5487 2 stop_ save_