################################### # 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 5281 _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 . 5281 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 SER HA H 1 3.79 0.02 . 1 . . . . . . . . 5281 1 2 . 1 1 1 1 SER HB2 H 1 3.70 0.02 . 2 . . . . . . . . 5281 1 3 . 1 1 1 1 SER HB3 H 1 3.59 0.02 . 2 . . . . . . . . 5281 1 4 . 1 1 2 2 VAL H H 1 8.39 0.02 . 1 . . . . . . . . 5281 1 5 . 1 1 2 2 VAL HA H 1 4.24 0.02 . 1 . . . . . . . . 5281 1 6 . 1 1 2 2 VAL HB H 1 1.98 0.02 . 1 . . . . . . . . 5281 1 7 . 1 1 2 2 VAL HG11 H 1 0.87 0.02 . 1 . . . . . . . . 5281 1 8 . 1 1 2 2 VAL HG12 H 1 0.87 0.02 . 1 . . . . . . . . 5281 1 9 . 1 1 2 2 VAL HG13 H 1 0.87 0.02 . 1 . . . . . . . . 5281 1 10 . 1 1 2 2 VAL HG21 H 1 0.87 0.02 . 1 . . . . . . . . 5281 1 11 . 1 1 2 2 VAL HG22 H 1 0.87 0.02 . 1 . . . . . . . . 5281 1 12 . 1 1 2 2 VAL HG23 H 1 0.87 0.02 . 1 . . . . . . . . 5281 1 13 . 1 1 3 3 GLN H H 1 8.17 0.02 . 1 . . . . . . . . 5281 1 14 . 1 1 3 3 GLN HA H 1 4.21 0.02 . 1 . . . . . . . . 5281 1 15 . 1 1 3 3 GLN HB2 H 1 1.67 0.02 . 2 . . . . . . . . 5281 1 16 . 1 1 3 3 GLN HB3 H 1 1.83 0.02 . 2 . . . . . . . . 5281 1 17 . 1 1 3 3 GLN HG2 H 1 2.12 0.02 . 2 . . . . . . . . 5281 1 18 . 1 1 3 3 GLN HG3 H 1 2.20 0.05 . 2 . . . . . . . . 5281 1 19 . 1 1 4 4 ALA H H 1 7.95 0.02 . 1 . . . . . . . . 5281 1 20 . 1 1 4 4 ALA HA H 1 4.19 0.02 . 1 . . . . . . . . 5281 1 21 . 1 1 4 4 ALA HB1 H 1 1.14 0.02 . 1 . . . . . . . . 5281 1 22 . 1 1 4 4 ALA HB2 H 1 1.14 0.02 . 1 . . . . . . . . 5281 1 23 . 1 1 4 4 ALA HB3 H 1 1.14 0.02 . 1 . . . . . . . . 5281 1 24 . 1 1 5 5 ARG H H 1 8.02 0.02 . 5 . . . . . . . . 5281 1 25 . 1 1 5 5 ARG HA H 1 4.26 0.02 . 5 . . . . . . . . 5281 1 26 . 1 1 5 5 ARG HB2 H 1 1.63 0.12 . 4 . . . . . . . . 5281 1 27 . 1 1 5 5 ARG HB3 H 1 1.63 0.12 . 4 . . . . . . . . 5281 1 28 . 1 1 5 5 ARG HG2 H 1 1.63 0.12 . 4 . . . . . . . . 5281 1 29 . 1 1 5 5 ARG HG3 H 1 1.44 0.02 . 2 . . . . . . . . 5281 1 30 . 1 1 5 5 ARG HD2 H 1 3.10 0.02 . 1 . . . . . . . . 5281 1 31 . 1 1 5 5 ARG HD3 H 1 3.10 0.02 . 1 . . . . . . . . 5281 1 32 . 1 1 6 6 TRP H H 1 8.02 0.02 . 1 . . . . . . . . 5281 1 33 . 1 1 6 6 TRP HA H 1 4.54 0.02 . 1 . . . . . . . . 5281 1 34 . 1 1 6 6 TRP HB2 H 1 3.12 0.02 . 2 . . . . . . . . 5281 1 35 . 1 1 6 6 TRP HB3 H 1 2.94 0.02 . 2 . . . . . . . . 5281 1 36 . 1 1 6 6 TRP HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5281 1 37 . 1 1 6 6 TRP HE1 H 1 10.8 0.02 . 1 . . . . . . . . 5281 1 38 . 1 1 6 6 TRP HE3 H 1 7.55 0.02 . 1 . . . . . . . . 5281 1 39 . 1 1 6 6 TRP HZ2 H 1 7.31 0.02 . 1 . . . . . . . . 5281 1 40 . 1 1 6 6 TRP HZ3 H 1 6.95 0.02 . 1 . . . . . . . . 5281 1 41 . 1 1 6 6 TRP HH2 H 1 7.64 0.02 . 1 . . . . . . . . 5281 1 42 . 1 1 7 7 GLU H H 1 8.21 0.02 . 1 . . . . . . . . 5281 1 43 . 1 1 7 7 GLU HA H 1 4.23 0.02 . 1 . . . . . . . . 5281 1 44 . 1 1 7 7 GLU HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5281 1 45 . 1 1 7 7 GLU HB3 H 1 1.73 0.02 . 2 . . . . . . . . 5281 1 46 . 1 1 7 7 GLU HG2 H 1 2.20 0.05 . 1 . . . . . . . . 5281 1 47 . 1 1 7 7 GLU HG3 H 1 2.20 0.05 . 1 . . . . . . . . 5281 1 48 . 1 1 8 8 ALA H H 1 8.02 0.02 . 5 . . . . . . . . 5281 1 49 . 1 1 8 8 ALA HA H 1 4.26 0.02 . 5 . . . . . . . . 5281 1 50 . 1 1 8 8 ALA HB1 H 1 1.17 0.02 . 1 . . . . . . . . 5281 1 51 . 1 1 8 8 ALA HB2 H 1 1.17 0.02 . 1 . . . . . . . . 5281 1 52 . 1 1 8 8 ALA HB3 H 1 1.17 0.02 . 1 . . . . . . . . 5281 1 53 . 1 1 9 9 ALA H H 1 7.92 0.02 . 5 . . . . . . . . 5281 1 54 . 1 1 9 9 ALA HA H 1 4.24 0.02 . 5 . . . . . . . . 5281 1 55 . 1 1 9 9 ALA HB1 H 1 1.12 0.02 . 1 . . . . . . . . 5281 1 56 . 1 1 9 9 ALA HB2 H 1 1.12 0.02 . 1 . . . . . . . . 5281 1 57 . 1 1 9 9 ALA HB3 H 1 1.12 0.02 . 1 . . . . . . . . 5281 1 58 . 1 1 10 10 PHE H H 1 7.87 0.02 . 1 . . . . . . . . 5281 1 59 . 1 1 10 10 PHE HA H 1 4.48 0.02 . 1 . . . . . . . . 5281 1 60 . 1 1 10 10 PHE HB2 H 1 3.00 0.02 . 2 . . . . . . . . 5281 1 61 . 1 1 10 10 PHE HB3 H 1 2.75 0.02 . 2 . . . . . . . . 5281 1 62 . 1 1 10 10 PHE HD1 H 1 7.20 0.10 . 1 . . . . . . . . 5281 1 63 . 1 1 10 10 PHE HD2 H 1 7.20 0.10 . 1 . . . . . . . . 5281 1 64 . 1 1 10 10 PHE HE1 H 1 7.20 0.10 . 1 . . . . . . . . 5281 1 65 . 1 1 10 10 PHE HE2 H 1 7.20 0.10 . 1 . . . . . . . . 5281 1 66 . 1 1 10 10 PHE HZ H 1 7.20 0.10 . 3 . . . . . . . . 5281 1 67 . 1 1 11 11 ASP H H 1 8.34 0.02 . 1 . . . . . . . . 5281 1 68 . 1 1 11 11 ASP HA H 1 4.55 0.02 . 1 . . . . . . . . 5281 1 69 . 1 1 11 11 ASP HB2 H 1 2.67 0.02 . 2 . . . . . . . . 5281 1 70 . 1 1 11 11 ASP HB3 H 1 2.50 0.02 . 2 . . . . . . . . 5281 1 71 . 1 1 12 12 LEU H H 1 7.92 0.02 . 5 . . . . . . . . 5281 1 72 . 1 1 12 12 LEU HA H 1 4.24 0.02 . 5 . . . . . . . . 5281 1 73 . 1 1 12 12 LEU HB2 H 1 1.43 0.02 . 1 . . . . . . . . 5281 1 74 . 1 1 12 12 LEU HB3 H 1 1.43 0.02 . 1 . . . . . . . . 5281 1 75 . 1 1 12 12 LEU HG H 1 1.60 0.02 . 1 . . . . . . . . 5281 1 76 . 1 1 12 12 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . 5281 1 77 . 1 1 12 12 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . 5281 1 78 . 1 1 12 12 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . 5281 1 79 . 1 1 12 12 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . 5281 1 80 . 1 1 12 12 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . 5281 1 81 . 1 1 12 12 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . 5281 1 82 . 1 1 13 13 ASP H H 1 8.24 0.02 . 1 . . . . . . . . 5281 1 83 . 1 1 13 13 ASP HA H 1 4.49 0.02 . 1 . . . . . . . . 5281 1 84 . 1 1 13 13 ASP HB2 H 1 2.69 0.02 . 2 . . . . . . . . 5281 1 85 . 1 1 13 13 ASP HB3 H 1 2.47 0.02 . 2 . . . . . . . . 5281 1 86 . 1 1 14 14 LEU H H 1 7.65 0.02 . 1 . . . . . . . . 5281 1 87 . 1 1 14 14 LEU HA H 1 4.24 0.02 . 5 . . . . . . . . 5281 1 88 . 1 1 14 14 LEU HB2 H 1 1.37 0.02 . 1 . . . . . . . . 5281 1 89 . 1 1 14 14 LEU HB3 H 1 1.37 0.02 . 1 . . . . . . . . 5281 1 90 . 1 1 14 14 LEU HG H 1 1.53 0.02 . 1 . . . . . . . . 5281 1 91 . 1 1 14 14 LEU HD11 H 1 0.81 0.02 . 1 . . . . . . . . 5281 1 92 . 1 1 14 14 LEU HD12 H 1 0.81 0.02 . 1 . . . . . . . . 5281 1 93 . 1 1 14 14 LEU HD13 H 1 0.81 0.02 . 1 . . . . . . . . 5281 1 94 . 1 1 14 14 LEU HD21 H 1 0.81 0.02 . 1 . . . . . . . . 5281 1 95 . 1 1 14 14 LEU HD22 H 1 0.81 0.02 . 1 . . . . . . . . 5281 1 96 . 1 1 14 14 LEU HD23 H 1 0.81 0.02 . 1 . . . . . . . . 5281 1 97 . 1 1 15 15 TYR H H 1 7.92 0.02 . 5 . . . . . . . . 5281 1 98 . 1 1 15 15 TYR HA H 1 4.24 0.02 . 5 . . . . . . . . 5281 1 99 . 1 1 15 15 TYR HB2 H 1 2.88 0.02 . 2 . . . . . . . . 5281 1 100 . 1 1 15 15 TYR HB3 H 1 2.77 0.02 . 2 . . . . . . . . 5281 1 101 . 1 1 15 15 TYR HD1 H 1 6.99 0.02 . 1 . . . . . . . . 5281 1 102 . 1 1 15 15 TYR HD2 H 1 6.99 0.02 . 1 . . . . . . . . 5281 1 103 . 1 1 15 15 TYR HE1 H 1 6.64 0.02 . 1 . . . . . . . . 5281 1 104 . 1 1 15 15 TYR HE2 H 1 6.64 0.02 . 1 . . . . . . . . 5281 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 28 5281 1 1 27 5281 1 1 26 5281 1 2 97 5281 1 2 71 5281 1 2 53 5281 1 2 48 5281 1 2 24 5281 1 3 98 5281 1 3 87 5281 1 3 72 5281 1 3 54 5281 1 3 49 5281 1 3 25 5281 1 stop_ save_