################################### # 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 660 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 660 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 2 2 VAL H H 1 8.33 . . 1 . . . . . . . . 660 1 2 . 1 1 2 2 VAL HA H 1 4.4 . . 1 . . . . . . . . 660 1 3 . 1 1 3 3 GLU H H 1 8.69 . . 1 . . . . . . . . 660 1 4 . 1 1 3 3 GLU HA H 1 5.15 . . 1 . . . . . . . . 660 1 5 . 1 1 4 4 ILE H H 1 9.11 . . 1 . . . . . . . . 660 1 6 . 1 1 4 4 ILE HA H 1 5.05 . . 1 . . . . . . . . 660 1 7 . 1 1 5 5 VAL H H 1 9.25 . . 1 . . . . . . . . 660 1 8 . 1 1 5 5 VAL HA H 1 5.42 . . 1 . . . . . . . . 660 1 9 . 1 1 6 6 TYR H H 1 7.95 . . 1 . . . . . . . . 660 1 10 . 1 1 6 6 TYR HA H 1 6.11 . . 1 . . . . . . . . 660 1 11 . 1 1 7 7 TRP H H 1 8.43 . . 1 . . . . . . . . 660 1 12 . 1 1 7 7 TRP HA H 1 4.46 . . 1 . . . . . . . . 660 1 13 . 1 1 31 31 VAL H H 1 8.17 . . 1 . . . . . . . . 660 1 14 . 1 1 31 31 VAL HA H 1 5.6 . . 1 . . . . . . . . 660 1 15 . 1 1 32 32 GLU H H 1 8.15 . . 1 . . . . . . . . 660 1 16 . 1 1 32 32 GLU HA H 1 4.66 . . 1 . . . . . . . . 660 1 17 . 1 1 33 33 SER H H 1 8.43 . . 1 . . . . . . . . 660 1 18 . 1 1 33 33 SER HA H 1 6.01 . . 1 . . . . . . . . 660 1 19 . 1 1 34 34 VAL H H 1 9.53 . . 1 . . . . . . . . 660 1 20 . 1 1 34 34 VAL HA H 1 4.53 . . 1 . . . . . . . . 660 1 21 . 1 1 35 35 ARG H H 1 8.17 . . 1 . . . . . . . . 660 1 22 . 1 1 35 35 ARG HA H 1 4.45 . . 1 . . . . . . . . 660 1 23 . 1 1 36 36 PHE H H 1 7.65 . . 1 . . . . . . . . 660 1 24 . 1 1 36 36 PHE HA H 1 3.25 . . 1 . . . . . . . . 660 1 25 . 1 1 49 49 VAL H H 1 7.48 . . 1 . . . . . . . . 660 1 26 . 1 1 49 49 VAL HA H 1 4.89 . . 1 . . . . . . . . 660 1 27 . 1 1 50 50 ILE H H 1 8.61 . . 1 . . . . . . . . 660 1 28 . 1 1 50 50 ILE HA H 1 4.87 . . 1 . . . . . . . . 660 1 29 . 1 1 51 51 LEU H H 1 9.65 . . 1 . . . . . . . . 660 1 30 . 1 1 51 51 LEU HA H 1 5.49 . . 1 . . . . . . . . 660 1 31 . 1 1 52 52 LEU H H 1 8.57 . . 1 . . . . . . . . 660 1 32 . 1 1 52 52 LEU HA H 1 5.54 . . 1 . . . . . . . . 660 1 33 . 1 1 53 53 GLY H H 1 9.37 . . 1 . . . . . . . . 660 1 34 . 1 1 53 53 GLY HA2 H 1 1.8 . . 2 . . . . . . . . 660 1 35 . 1 1 53 53 GLY HA3 H 1 4.79 . . 2 . . . . . . . . 660 1 36 . 1 1 54 54 CYS H H 1 9.36 . . 1 . . . . . . . . 660 1 37 . 1 1 54 54 CYS HA H 1 5.6 . . 1 . . . . . . . . 660 1 38 . 1 1 55 55 PRO HA H 1 5.4 . . 1 . . . . . . . . 660 1 39 . 1 1 56 56 ALA H H 1 6.46 . . 1 . . . . . . . . 660 1 40 . 1 1 56 56 ALA HA H 1 2.67 . . 1 . . . . . . . . 660 1 41 . 1 1 82 82 LYS H H 1 7.88 . . 1 . . . . . . . . 660 1 42 . 1 1 82 82 LYS HA H 1 5 . . 1 . . . . . . . . 660 1 43 . 1 1 83 83 VAL H H 1 8.88 . . 1 . . . . . . . . 660 1 44 . 1 1 83 83 VAL HA H 1 5.79 . . 1 . . . . . . . . 660 1 45 . 1 1 84 84 GLY H H 1 9.31 . . 1 . . . . . . . . 660 1 46 . 1 1 84 84 GLY HA2 H 1 5.18 . . 1 . . . . . . . . 660 1 47 . 1 1 84 84 GLY HA3 H 1 5.18 . . 1 . . . . . . . . 660 1 48 . 1 1 85 85 LEU H H 1 7.35 . . 1 . . . . . . . . 660 1 49 . 1 1 85 85 LEU HA H 1 5.54 . . 1 . . . . . . . . 660 1 50 . 1 1 86 86 PHE H H 1 9.29 . . 1 . . . . . . . . 660 1 51 . 1 1 86 86 PHE HA H 1 6.08 . . 1 . . . . . . . . 660 1 52 . 1 1 87 87 GLY H H 1 8.2 . . 1 . . . . . . . . 660 1 53 . 1 1 87 87 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 660 1 54 . 1 1 87 87 GLY HA3 H 1 5.25 . . 2 . . . . . . . . 660 1 55 . 1 1 88 88 SER H H 1 6.53 . . 1 . . . . . . . . 660 1 56 . 1 1 88 88 SER HA H 1 6.11 . . 1 . . . . . . . . 660 1 57 . 1 1 89 89 TYR H H 1 8.05 . . 1 . . . . . . . . 660 1 58 . 1 1 89 89 TYR HA H 1 5.34 . . 1 . . . . . . . . 660 1 59 . 1 1 110 110 THR H H 1 8.86 . . 1 . . . . . . . . 660 1 60 . 1 1 110 110 THR HA H 1 4.37 . . 1 . . . . . . . . 660 1 61 . 1 1 111 111 VAL H H 1 9.03 . . 1 . . . . . . . . 660 1 62 . 1 1 111 111 VAL HA H 1 5.09 . . 1 . . . . . . . . 660 1 63 . 1 1 112 112 ILE H H 1 8.85 . . 1 . . . . . . . . 660 1 64 . 1 1 112 112 ILE HA H 1 4.21 . . 1 . . . . . . . . 660 1 65 . 1 1 113 113 GLY H H 1 6.93 . . 1 . . . . . . . . 660 1 66 . 1 1 113 113 GLY HA2 H 1 3.97 . . 2 . . . . . . . . 660 1 67 . 1 1 113 113 GLY HA3 H 1 4.15 . . 2 . . . . . . . . 660 1 68 . 1 1 114 114 THR H H 1 8.03 . . 1 . . . . . . . . 660 1 69 . 1 1 114 114 THR HA H 1 5.86 . . 1 . . . . . . . . 660 1 70 . 1 1 115 115 ALA H H 1 8.44 . . 1 . . . . . . . . 660 1 71 . 1 1 115 115 ALA HA H 1 4.9 . . 1 . . . . . . . . 660 1 72 . 1 1 116 116 ILE H H 1 8.5 . . 1 . . . . . . . . 660 1 73 . 1 1 116 116 ILE HA H 1 5.99 . . 1 . . . . . . . . 660 1 74 . 1 1 117 117 VAL H H 1 7.67 . . 1 . . . . . . . . 660 1 75 . 1 1 117 117 VAL HA H 1 4.38 . . 1 . . . . . . . . 660 1 76 . 1 1 118 118 ASN H H 1 8.33 . . 1 . . . . . . . . 660 1 77 . 1 1 118 118 ASN HA H 1 3.7 . . 1 . . . . . . . . 660 1 78 . 1 1 119 119 GLU H H 1 8.65 . . 1 . . . . . . . . 660 1 79 . 1 1 119 119 GLU HA H 1 3.39 . . 1 . . . . . . . . 660 1 stop_ save_