################################### # 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 44 _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 . 44 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 LEU HA H 1 4.03 . . 1 . . . . . . . . 44 1 2 . 1 1 1 1 LEU HB2 H 1 1.74 . . 1 . . . . . . . . 44 1 3 . 1 1 1 1 LEU HB3 H 1 1.74 . . 1 . . . . . . . . 44 1 4 . 1 1 1 1 LEU HG H 1 1.74 . . 1 . . . . . . . . 44 1 5 . 1 1 1 1 LEU HD11 H 1 .97 . . 2 . . . . . . . . 44 1 6 . 1 1 1 1 LEU HD12 H 1 .97 . . 2 . . . . . . . . 44 1 7 . 1 1 1 1 LEU HD13 H 1 .97 . . 2 . . . . . . . . 44 1 8 . 1 1 1 1 LEU HD21 H 1 .95 . . 2 . . . . . . . . 44 1 9 . 1 1 1 1 LEU HD22 H 1 .95 . . 2 . . . . . . . . 44 1 10 . 1 1 1 1 LEU HD23 H 1 .95 . . 2 . . . . . . . . 44 1 11 . 1 1 2 2 ALA H H 1 8.64 . . 1 . . . . . . . . 44 1 12 . 1 1 2 2 ALA HA H 1 4.4 . . 1 . . . . . . . . 44 1 13 . 1 1 2 2 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 44 1 14 . 1 1 2 2 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 44 1 15 . 1 1 2 2 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 44 1 16 . 1 1 3 3 ALA H H 1 8.4 . . 1 . . . . . . . . 44 1 17 . 1 1 3 3 ALA HA H 1 4.36 . . 1 . . . . . . . . 44 1 18 . 1 1 3 3 ALA HB1 H 1 1.4 . . 1 . . . . . . . . 44 1 19 . 1 1 3 3 ALA HB2 H 1 1.4 . . 1 . . . . . . . . 44 1 20 . 1 1 3 3 ALA HB3 H 1 1.4 . . 1 . . . . . . . . 44 1 21 . 1 1 4 4 VAL H H 1 8.13 . . 1 . . . . . . . . 44 1 22 . 1 1 4 4 VAL HA H 1 4.25 . . 1 . . . . . . . . 44 1 23 . 1 1 4 4 VAL HB H 1 2.04 . . 1 . . . . . . . . 44 1 24 . 1 1 4 4 VAL HG11 H 1 .86 . . 2 . . . . . . . . 44 1 25 . 1 1 4 4 VAL HG12 H 1 .86 . . 2 . . . . . . . . 44 1 26 . 1 1 4 4 VAL HG13 H 1 .86 . . 2 . . . . . . . . 44 1 27 . 1 1 4 4 VAL HG21 H 1 .9 . . 2 . . . . . . . . 44 1 28 . 1 1 4 4 VAL HG22 H 1 .9 . . 2 . . . . . . . . 44 1 29 . 1 1 4 4 VAL HG23 H 1 .9 . . 2 . . . . . . . . 44 1 30 . 1 1 5 5 SER H H 1 8.2 . . 1 . . . . . . . . 44 1 31 . 1 1 5 5 SER HA H 1 4.54 . . 1 . . . . . . . . 44 1 32 . 1 1 5 5 SER HB2 H 1 3.83 . . 2 . . . . . . . . 44 1 33 . 1 1 5 5 SER HB3 H 1 3.98 . . 2 . . . . . . . . 44 1 34 . 1 1 6 6 VAL H H 1 8.25 . . 1 . . . . . . . . 44 1 35 . 1 1 6 6 VAL HA H 1 4.27 . . 1 . . . . . . . . 44 1 36 . 1 1 6 6 VAL HB H 1 1.94 . . 1 . . . . . . . . 44 1 37 . 1 1 6 6 VAL HG11 H 1 .88 . . 2 . . . . . . . . 44 1 38 . 1 1 6 6 VAL HG12 H 1 .88 . . 2 . . . . . . . . 44 1 39 . 1 1 6 6 VAL HG13 H 1 .88 . . 2 . . . . . . . . 44 1 40 . 1 1 6 6 VAL HG21 H 1 .77 . . 2 . . . . . . . . 44 1 41 . 1 1 6 6 VAL HG22 H 1 .77 . . 2 . . . . . . . . 44 1 42 . 1 1 6 6 VAL HG23 H 1 .77 . . 2 . . . . . . . . 44 1 43 . 1 1 7 7 ASP H H 1 8.62 . . 1 . . . . . . . . 44 1 44 . 1 1 7 7 ASP HA H 1 4.77 . . 1 . . . . . . . . 44 1 45 . 1 1 7 7 ASP HB2 H 1 2.7 . . 2 . . . . . . . . 44 1 46 . 1 1 7 7 ASP HB3 H 1 2.98 . . 2 . . . . . . . . 44 1 47 . 1 1 8 8 CYS H H 1 8.87 . . 1 . . . . . . . . 44 1 48 . 1 1 8 8 CYS HA H 1 5.27 . . 1 . . . . . . . . 44 1 49 . 1 1 8 8 CYS HB2 H 1 2.57 . . 2 . . . . . . . . 44 1 50 . 1 1 8 8 CYS HB3 H 1 3.36 . . 2 . . . . . . . . 44 1 51 . 1 1 9 9 SER H H 1 8.68 . . 1 . . . . . . . . 44 1 52 . 1 1 9 9 SER HA H 1 4.26 . . 1 . . . . . . . . 44 1 53 . 1 1 9 9 SER HB2 H 1 3.96 . . 2 . . . . . . . . 44 1 54 . 1 1 9 9 SER HB3 H 1 4.05 . . 2 . . . . . . . . 44 1 55 . 1 1 10 10 GLU H H 1 8.6 . . 1 . . . . . . . . 44 1 56 . 1 1 10 10 GLU HA H 1 4.3 . . 1 . . . . . . . . 44 1 57 . 1 1 10 10 GLU HB2 H 1 1.77 . . 2 . . . . . . . . 44 1 58 . 1 1 10 10 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 44 1 59 . 1 1 10 10 GLU HG2 H 1 2.35 . . 1 . . . . . . . . 44 1 60 . 1 1 10 10 GLU HG3 H 1 2.35 . . 1 . . . . . . . . 44 1 61 . 1 1 11 11 TYR H H 1 7.53 . . 1 . . . . . . . . 44 1 62 . 1 1 11 11 TYR HA H 1 4.11 . . 1 . . . . . . . . 44 1 63 . 1 1 11 11 TYR HB2 H 1 2.83 . . 2 . . . . . . . . 44 1 64 . 1 1 11 11 TYR HB3 H 1 2.86 . . 2 . . . . . . . . 44 1 65 . 1 1 11 11 TYR HD1 H 1 7.15 . . 1 . . . . . . . . 44 1 66 . 1 1 11 11 TYR HD2 H 1 7.15 . . 1 . . . . . . . . 44 1 67 . 1 1 11 11 TYR HE1 H 1 7.03 . . 1 . . . . . . . . 44 1 68 . 1 1 11 11 TYR HE2 H 1 7.03 . . 1 . . . . . . . . 44 1 69 . 1 1 12 12 PRO HA H 1 5.02 . . 1 . . . . . . . . 44 1 70 . 1 1 12 12 PRO HB2 H 1 2.41 . . 2 . . . . . . . . 44 1 71 . 1 1 12 12 PRO HB3 H 1 2.06 . . 2 . . . . . . . . 44 1 72 . 1 1 12 12 PRO HG2 H 1 1.85 . . 2 . . . . . . . . 44 1 73 . 1 1 12 12 PRO HG3 H 1 1.94 . . 2 . . . . . . . . 44 1 74 . 1 1 12 12 PRO HD2 H 1 3.52 . . 2 . . . . . . . . 44 1 75 . 1 1 12 12 PRO HD3 H 1 3.67 . . 2 . . . . . . . . 44 1 76 . 1 1 13 13 LYS H H 1 8.89 . . 1 . . . . . . . . 44 1 77 . 1 1 13 13 LYS HA H 1 4.82 . . 1 . . . . . . . . 44 1 78 . 1 1 13 13 LYS HB2 H 1 1.54 . . 2 . . . . . . . . 44 1 79 . 1 1 13 13 LYS HB3 H 1 1.87 . . 2 . . . . . . . . 44 1 80 . 1 1 13 13 LYS HG2 H 1 1.16 . . 1 . . . . . . . . 44 1 81 . 1 1 13 13 LYS HG3 H 1 1.16 . . 1 . . . . . . . . 44 1 82 . 1 1 13 13 LYS HD2 H 1 1.43 . . 2 . . . . . . . . 44 1 83 . 1 1 13 13 LYS HD3 H 1 1.58 . . 2 . . . . . . . . 44 1 84 . 1 1 13 13 LYS HE2 H 1 2.46 . . 2 . . . . . . . . 44 1 85 . 1 1 13 13 LYS HE3 H 1 2.58 . . 2 . . . . . . . . 44 1 86 . 1 1 14 14 PRO HA H 1 4.33 . . 1 . . . . . . . . 44 1 87 . 1 1 14 14 PRO HB2 H 1 1.96 . . 2 . . . . . . . . 44 1 88 . 1 1 14 14 PRO HB3 H 1 2.3 . . 2 . . . . . . . . 44 1 89 . 1 1 14 14 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 44 1 90 . 1 1 14 14 PRO HG3 H 1 2.04 . . 2 . . . . . . . . 44 1 91 . 1 1 14 14 PRO HD2 H 1 3.75 . . 1 . . . . . . . . 44 1 92 . 1 1 14 14 PRO HD3 H 1 3.75 . . 1 . . . . . . . . 44 1 93 . 1 1 15 15 ALA H H 1 7.7 . . 1 . . . . . . . . 44 1 94 . 1 1 15 15 ALA HA H 1 4.45 . . 1 . . . . . . . . 44 1 95 . 1 1 15 15 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 44 1 96 . 1 1 15 15 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 44 1 97 . 1 1 15 15 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 44 1 98 . 1 1 16 16 CYS H H 1 8.5 . . 1 . . . . . . . . 44 1 99 . 1 1 16 16 CYS HA H 1 5 . . 1 . . . . . . . . 44 1 100 . 1 1 16 16 CYS HB2 H 1 2.89 . . 2 . . . . . . . . 44 1 101 . 1 1 16 16 CYS HB3 H 1 3.3 . . 2 . . . . . . . . 44 1 102 . 1 1 17 17 THR H H 1 8.2 . . 1 . . . . . . . . 44 1 103 . 1 1 17 17 THR HA H 1 4.38 . . 1 . . . . . . . . 44 1 104 . 1 1 17 17 THR HB H 1 4.28 . . 1 . . . . . . . . 44 1 105 . 1 1 17 17 THR HG21 H 1 1.24 . . 1 . . . . . . . . 44 1 106 . 1 1 17 17 THR HG22 H 1 1.24 . . 1 . . . . . . . . 44 1 107 . 1 1 17 17 THR HG23 H 1 1.24 . . 1 . . . . . . . . 44 1 108 . 1 1 18 18 LEU H H 1 8.09 . . 1 . . . . . . . . 44 1 109 . 1 1 18 18 LEU HA H 1 4.23 . . 1 . . . . . . . . 44 1 110 . 1 1 18 18 LEU HB2 H 1 1.62 . . 1 . . . . . . . . 44 1 111 . 1 1 18 18 LEU HB3 H 1 1.62 . . 1 . . . . . . . . 44 1 112 . 1 1 18 18 LEU HG H 1 1.64 . . 1 . . . . . . . . 44 1 113 . 1 1 18 18 LEU HD11 H 1 .89 . . 2 . . . . . . . . 44 1 114 . 1 1 18 18 LEU HD12 H 1 .89 . . 2 . . . . . . . . 44 1 115 . 1 1 18 18 LEU HD13 H 1 .89 . . 2 . . . . . . . . 44 1 116 . 1 1 18 18 LEU HD21 H 1 .92 . . 2 . . . . . . . . 44 1 117 . 1 1 18 18 LEU HD22 H 1 .92 . . 2 . . . . . . . . 44 1 118 . 1 1 18 18 LEU HD23 H 1 .92 . . 2 . . . . . . . . 44 1 stop_ save_