################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5477 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5477 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 GLY CA C 13 40.9 0.5 . 1 . . . . . . . . 5477 1 2 . 1 1 1 1 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 5477 1 3 . 1 1 2 2 TRP H H 1 8.60 0.02 . 1 . . . . . . . . 5477 1 4 . 1 1 2 2 TRP CA C 13 55.5 0.5 . 1 . . . . . . . . 5477 1 5 . 1 1 2 2 TRP HA H 1 4.66 0.02 . 1 . . . . . . . . 5477 1 6 . 1 1 2 2 TRP CB C 13 27.9 0.5 . 1 . . . . . . . . 5477 1 7 . 1 1 2 2 TRP HB3 H 1 3.24 0.02 . 2 . . . . . . . . 5477 1 8 . 1 1 2 2 TRP CD1 C 13 125.2 0.5 . 1 . . . . . . . . 5477 1 9 . 1 1 2 2 TRP HD1 H 1 7.27 0.02 . 1 . . . . . . . . 5477 1 10 . 1 1 2 2 TRP CE3 C 13 118.9 0.5 . 1 . . . . . . . . 5477 1 11 . 1 1 2 2 TRP HE3 H 1 7.58 0.02 . 1 . . . . . . . . 5477 1 12 . 1 1 2 2 TRP HE1 H 1 10.23 0.02 . 1 . . . . . . . . 5477 1 13 . 1 1 2 2 TRP CZ3 C 13 120.1 0.5 . 1 . . . . . . . . 5477 1 14 . 1 1 2 2 TRP HZ3 H 1 7.14 0.02 . 1 . . . . . . . . 5477 1 15 . 1 1 2 2 TRP CZ2 C 13 112.6 0.5 . 1 . . . . . . . . 5477 1 16 . 1 1 2 2 TRP HZ2 H 1 7.48 0.02 . 1 . . . . . . . . 5477 1 17 . 1 1 2 2 TRP CH2 C 13 122.7 0.5 . 1 . . . . . . . . 5477 1 18 . 1 1 2 2 TRP HH2 H 1 7.24 0.02 . 1 . . . . . . . . 5477 1 19 . 1 1 3 3 ARG H H 1 8.12 0.02 . 1 . . . . . . . . 5477 1 20 . 1 1 3 3 ARG CA C 13 53.9 0.5 . 1 . . . . . . . . 5477 1 21 . 1 1 3 3 ARG HA H 1 4.12 0.02 . 1 . . . . . . . . 5477 1 22 . 1 1 3 3 ARG CB C 13 29.3 0.5 . 1 . . . . . . . . 5477 1 23 . 1 1 3 3 ARG HB2 H 1 1.52 0.02 . 2 . . . . . . . . 5477 1 24 . 1 1 3 3 ARG HB3 H 1 1.64 0.02 . 2 . . . . . . . . 5477 1 25 . 1 1 3 3 ARG CG C 13 24.7 0.5 . 1 . . . . . . . . 5477 1 26 . 1 1 3 3 ARG HG3 H 1 1.33 0.02 . 2 . . . . . . . . 5477 1 27 . 1 1 3 3 ARG CD C 13 41.3 0.5 . 1 . . . . . . . . 5477 1 28 . 1 1 3 3 ARG HD3 H 1 3.04 0.02 . 2 . . . . . . . . 5477 1 29 . 1 1 3 3 ARG HE H 1 7.15 0.02 . 2 . . . . . . . . 5477 1 30 . 1 1 4 4 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 5477 1 31 . 1 1 4 4 LEU CA C 13 53.2 0.5 . 1 . . . . . . . . 5477 1 32 . 1 1 4 4 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 5477 1 33 . 1 1 4 4 LEU CB C 13 40.4 0.5 . 1 . . . . . . . . 5477 1 34 . 1 1 4 4 LEU HB3 H 1 1.57 0.02 . 2 . . . . . . . . 5477 1 35 . 1 1 4 4 LEU HD11 H 1 0.94 0.02 . 2 . . . . . . . . 5477 1 36 . 1 1 4 4 LEU HD12 H 1 0.94 0.02 . 2 . . . . . . . . 5477 1 37 . 1 1 4 4 LEU HD13 H 1 0.94 0.02 . 2 . . . . . . . . 5477 1 38 . 1 1 4 4 LEU HD21 H 1 0.88 0.02 . 2 . . . . . . . . 5477 1 39 . 1 1 4 4 LEU HD22 H 1 0.88 0.02 . 2 . . . . . . . . 5477 1 40 . 1 1 4 4 LEU HD23 H 1 0.88 0.02 . 2 . . . . . . . . 5477 1 41 . 1 1 5 5 LEU H H 1 8.34 0.02 . 1 . . . . . . . . 5477 1 42 . 1 1 5 5 LEU CA C 13 53.1 0.5 . 1 . . . . . . . . 5477 1 43 . 1 1 5 5 LEU HA H 1 4.32 0.02 . 1 . . . . . . . . 5477 1 44 . 1 1 5 5 LEU CB C 13 40.2 0.5 . 1 . . . . . . . . 5477 1 45 . 1 1 5 5 LEU HB3 H 1 1.59 0.02 . 2 . . . . . . . . 5477 1 46 . 1 1 5 5 LEU HD11 H 1 0.92 0.02 . 2 . . . . . . . . 5477 1 47 . 1 1 5 5 LEU HD12 H 1 0.92 0.02 . 2 . . . . . . . . 5477 1 48 . 1 1 5 5 LEU HD13 H 1 0.92 0.02 . 2 . . . . . . . . 5477 1 49 . 1 1 5 5 LEU HD21 H 1 0.85 0.02 . 2 . . . . . . . . 5477 1 50 . 1 1 5 5 LEU HD22 H 1 0.85 0.02 . 2 . . . . . . . . 5477 1 51 . 1 1 5 5 LEU HD23 H 1 0.85 0.02 . 2 . . . . . . . . 5477 1 52 . 1 1 6 6 GLY H H 1 8.37 0.02 . 1 . . . . . . . . 5477 1 53 . 1 1 6 6 GLY CA C 13 43.0 0.5 . 1 . . . . . . . . 5477 1 54 . 1 1 6 6 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . 5477 1 55 . 1 1 6 6 GLY HA2 H 1 3.79 0.02 . 2 . . . . . . . . 5477 1 56 . 1 1 7 7 PHE H H 1 8.21 0.02 . 1 . . . . . . . . 5477 1 57 . 1 1 7 7 PHE CA C 13 55.5 0.5 . 1 . . . . . . . . 5477 1 58 . 1 1 7 7 PHE HA H 1 4.67 0.02 . 1 . . . . . . . . 5477 1 59 . 1 1 7 7 PHE CB C 13 38.0 0.5 . 1 . . . . . . . . 5477 1 60 . 1 1 7 7 PHE HB2 H 1 2.97 0.02 . 2 . . . . . . . . 5477 1 61 . 1 1 7 7 PHE HB3 H 1 3.19 0.02 . 2 . . . . . . . . 5477 1 62 . 1 1 7 7 PHE CD1 C 13 129.9 0.5 . 3 . . . . . . . . 5477 1 63 . 1 1 7 7 PHE HD1 H 1 7.24 0.02 . 3 . . . . . . . . 5477 1 64 . 1 1 7 7 PHE CE1 C 13 129.5 0.5 . 3 . . . . . . . . 5477 1 65 . 1 1 7 7 PHE HE1 H 1 7.35 0.02 . 3 . . . . . . . . 5477 1 66 . 1 1 7 7 PHE CZ C 13 127.9 0.5 . 1 . . . . . . . . 5477 1 67 . 1 1 8 8 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 5477 1 68 . 1 1 8 8 GLY CA C 13 42.5 0.5 . 1 . . . . . . . . 5477 1 69 . 1 1 8 8 GLY HA3 H 1 4.05 0.02 . 2 . . . . . . . . 5477 1 70 . 1 1 8 8 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . 5477 1 71 . 1 1 9 9 PRO CA C 13 61.4 0.5 . 1 . . . . . . . . 5477 1 72 . 1 1 9 9 PRO HA H 1 4.38 0.02 . 1 . . . . . . . . 5477 1 73 . 1 1 9 9 PRO CB C 13 30.1 0.5 . 1 . . . . . . . . 5477 1 74 . 1 1 9 9 PRO HB2 H 1 2.02 0.02 . 2 . . . . . . . . 5477 1 75 . 1 1 9 9 PRO HB3 H 1 2.29 0.02 . 2 . . . . . . . . 5477 1 76 . 1 1 9 9 PRO HG3 H 1 1.96 0.02 . 2 . . . . . . . . 5477 1 77 . 1 1 9 9 PRO CD C 13 47.9 0.5 . 1 . . . . . . . . 5477 1 78 . 1 1 9 9 PRO HD2 H 1 3.58 0.02 . 2 . . . . . . . . 5477 1 79 . 1 1 9 9 PRO HD3 H 1 3.63 0.02 . 2 . . . . . . . . 5477 1 80 . 1 1 10 10 ALA H H 1 8.47 0.02 . 1 . . . . . . . . 5477 1 81 . 1 1 10 10 ALA CA C 13 50.2 0.5 . 1 . . . . . . . . 5477 1 82 . 1 1 10 10 ALA HA H 1 4.26 0.02 . 1 . . . . . . . . 5477 1 83 . 1 1 10 10 ALA CB C 13 17.2 0.5 . 1 . . . . . . . . 5477 1 84 . 1 1 10 10 ALA HB1 H 1 1.40 0.02 . 1 . . . . . . . . 5477 1 85 . 1 1 10 10 ALA HB2 H 1 1.40 0.02 . 1 . . . . . . . . 5477 1 86 . 1 1 10 10 ALA HB3 H 1 1.40 0.02 . 1 . . . . . . . . 5477 1 stop_ save_