################################### # 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_phenylalanine_mutant_in_water _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Shift_phenylalanine_mutant_in_water _Assigned_chem_shift_list.Entry_ID 5488 _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_25C _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 . 5488 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 3.927 0.001 . 1 . . . . . . . . 5488 1 2 . 1 1 2 2 TRP H H 1 8.728 0.001 . 1 . . . . . . . . 5488 1 3 . 1 1 2 2 TRP HA H 1 4.636 0.001 . 1 . . . . . . . . 5488 1 4 . 1 1 2 2 TRP HB3 H 1 3.062 0.001 . 2 . . . . . . . . 5488 1 5 . 1 1 2 2 TRP HB2 H 1 3.143 0.001 . 2 . . . . . . . . 5488 1 6 . 1 1 3 3 PHE H H 1 8.035 0.001 . 1 . . . . . . . . 5488 1 7 . 1 1 3 3 PHE HA H 1 4.519 0.001 . 1 . . . . . . . . 5488 1 8 . 1 1 3 3 PHE HB3 H 1 2.737 0.001 . 2 . . . . . . . . 5488 1 9 . 1 1 3 3 PHE HB2 H 1 2.874 0.001 . 2 . . . . . . . . 5488 1 10 . 1 1 4 4 PHE H H 1 8.353 0.001 . 1 . . . . . . . . 5488 1 11 . 1 1 4 4 PHE HA H 1 4.423 0.001 . 1 . . . . . . . . 5488 1 12 . 1 1 4 4 PHE HB2 H 1 2.970 0.001 . 2 . . . . . . . . 5488 1 13 . 1 1 5 5 ARG H H 1 8.181 0.001 . 1 . . . . . . . . 5488 1 14 . 1 1 5 5 ARG HA H 1 4.333 0.001 . 1 . . . . . . . . 5488 1 15 . 1 1 5 5 ARG HB2 H 1 1.655 0.001 . 2 . . . . . . . . 5488 1 16 . 1 1 5 5 ARG HG3 H 1 1.467 0.001 . 2 . . . . . . . . 5488 1 17 . 1 1 5 5 ARG HG2 H 1 1.394 0.001 . 2 . . . . . . . . 5488 1 18 . 1 1 5 5 ARG HD2 H 1 3.019 0.001 . 2 . . . . . . . . 5488 1 19 . 1 1 6 6 VAL H H 1 8.361 0.001 . 1 . . . . . . . . 5488 1 20 . 1 1 6 6 VAL HA H 1 4.140 0.001 . 1 . . . . . . . . 5488 1 21 . 1 1 6 6 VAL HG21 H 1 0.809 0.001 . 4 . . . . . . . . 5488 1 22 . 1 1 6 6 VAL HG22 H 1 0.809 0.001 . 4 . . . . . . . . 5488 1 23 . 1 1 6 6 VAL HG23 H 1 0.809 0.001 . 4 . . . . . . . . 5488 1 24 . 1 1 6 6 VAL HG11 H 1 0.882 0.001 . 4 . . . . . . . . 5488 1 25 . 1 1 6 6 VAL HG12 H 1 0.882 0.001 . 4 . . . . . . . . 5488 1 26 . 1 1 6 6 VAL HG13 H 1 0.882 0.001 . 4 . . . . . . . . 5488 1 27 . 1 1 7 7 PHE H H 1 8.625 0.001 . 1 . . . . . . . . 5488 1 28 . 1 1 7 7 PHE HA H 1 4.731 0.001 . 1 . . . . . . . . 5488 1 29 . 1 1 7 7 PHE HB2 H 1 2.923 0.001 . 2 . . . . . . . . 5488 1 30 . 1 1 8 8 TYR H H 1 8.621 0.001 . 1 . . . . . . . . 5488 1 31 . 1 1 8 8 TYR HA H 1 4.512 0.001 . 1 . . . . . . . . 5488 1 32 . 1 1 8 8 TYR HB2 H 1 2.830 0.001 . 2 . . . . . . . . 5488 1 33 . 1 1 9 9 ARG H H 1 8.675 0.001 . 1 . . . . . . . . 5488 1 34 . 1 1 9 9 ARG HA H 1 3.936 0.001 . 1 . . . . . . . . 5488 1 35 . 1 1 9 9 ARG HB3 H 1 1.516 0.001 . 2 . . . . . . . . 5488 1 36 . 1 1 9 9 ARG HB2 H 1 1.760 0.001 . 2 . . . . . . . . 5488 1 37 . 1 1 9 9 ARG HG2 H 1 1.303 0.001 . 2 . . . . . . . . 5488 1 38 . 1 1 9 9 ARG HD2 H 1 2.827 0.001 . 2 . . . . . . . . 5488 1 39 . 1 1 10 10 GLY H H 1 7.587 0.001 . 1 . . . . . . . . 5488 1 40 . 1 1 10 10 GLY HA3 H 1 3.829 0.001 . 2 . . . . . . . . 5488 1 41 . 1 1 10 10 GLY HA2 H 1 3.972 0.001 . 2 . . . . . . . . 5488 1 42 . 1 1 11 11 ILE H H 1 7.807 0.001 . 1 . . . . . . . . 5488 1 43 . 1 1 11 11 ILE HA H 1 4.117 0.001 . 1 . . . . . . . . 5488 1 44 . 1 1 11 11 ILE HG12 H 1 1.284 0.001 . 4 . . . . . . . . 5488 1 45 . 1 1 11 11 ILE HG13 H 1 1.067 0.001 . 4 . . . . . . . . 5488 1 46 . 1 1 12 12 PHE H H 1 8.458 0.001 . 1 . . . . . . . . 5488 1 47 . 1 1 12 12 PHE HA H 1 4.705 0.001 . 1 . . . . . . . . 5488 1 48 . 1 1 12 12 PHE HB3 H 1 2.901 0.001 . 2 . . . . . . . . 5488 1 49 . 1 1 13 13 TYR H H 1 8.491 0.001 . 1 . . . . . . . . 5488 1 50 . 1 1 13 13 TYR HA H 1 4.473 0.001 . 1 . . . . . . . . 5488 1 51 . 1 1 13 13 TYR HB2 H 1 2.783 0.001 . 2 . . . . . . . . 5488 1 52 . 1 1 14 14 ARG H H 1 8.396 0.001 . 1 . . . . . . . . 5488 1 53 . 1 1 14 14 ARG HA H 1 4.214 0.001 . 1 . . . . . . . . 5488 1 54 . 1 1 14 14 ARG HB2 H 1 1.680 0.001 . 2 . . . . . . . . 5488 1 55 . 1 1 14 14 ARG HG2 H 1 1.541 0.001 . 2 . . . . . . . . 5488 1 56 . 1 1 14 14 ARG HD2 H 1 3.065 0.001 . 2 . . . . . . . . 5488 1 57 . 1 1 15 15 ARG H H 1 8.369 0.001 . 1 . . . . . . . . 5488 1 58 . 1 1 15 15 ARG HA H 1 4.332 0.001 . 1 . . . . . . . . 5488 1 59 . 1 1 15 15 ARG HB3 H 1 1.515 0.001 . 2 . . . . . . . . 5488 1 60 . 1 1 15 15 ARG HB2 H 1 1.635 0.001 . 2 . . . . . . . . 5488 1 61 . 1 1 15 15 ARG HG2 H 1 1.396 0.001 . 2 . . . . . . . . 5488 1 62 . 1 1 15 15 ARG HD2 H 1 3.039 0.001 . 2 . . . . . . . . 5488 1 63 . 1 1 16 16 PHE H H 1 8.528 0.001 . 1 . . . . . . . . 5488 1 64 . 1 1 16 16 PHE HA H 1 4.709 0.001 . 1 . . . . . . . . 5488 1 65 . 1 1 16 16 PHE HB3 H 1 2.899 0.001 . 2 . . . . . . . . 5488 1 66 . 1 1 16 16 PHE HB2 H 1 3.036 0.001 . 2 . . . . . . . . 5488 1 67 . 1 1 17 17 ARG H H 1 8.454 0.001 . 1 . . . . . . . . 5488 1 68 . 1 1 17 17 ARG HA H 1 4.240 0.001 . 1 . . . . . . . . 5488 1 69 . 1 1 17 17 ARG HB3 H 1 1.608 0.001 . 2 . . . . . . . . 5488 1 70 . 1 1 17 17 ARG HB2 H 1 1.773 0.001 . 2 . . . . . . . . 5488 1 71 . 1 1 17 17 ARG HG2 H 1 1.444 0.001 . 2 . . . . . . . . 5488 1 72 . 1 1 17 17 ARG HD2 H 1 3.001 0.001 . 2 . . . . . . . . 5488 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 26 5488 1 1 25 5488 1 1 24 5488 1 1 23 5488 1 1 22 5488 1 1 21 5488 1 2 45 5488 1 2 44 5488 1 stop_ save_