################################### # 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 338 _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 . 338 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 3 3 ASP H H 1 8.49 . . 1 . . . . . . . . 338 1 2 . 1 1 3 3 ASP N N 15 123.6 . . 1 . . . . . . . . 338 1 3 . 1 1 4 4 PHE H H 1 7.57 . . 1 . . . . . . . . 338 1 4 . 1 1 4 4 PHE N N 15 115.9 . . 1 . . . . . . . . 338 1 5 . 1 1 5 5 CYS H H 1 7.37 . . 1 . . . . . . . . 338 1 6 . 1 1 5 5 CYS N N 15 120.9 . . 1 . . . . . . . . 338 1 7 . 1 1 6 6 LEU H H 1 7.5 . . 1 . . . . . . . . 338 1 8 . 1 1 6 6 LEU N N 15 114.2 . . 1 . . . . . . . . 338 1 9 . 1 1 7 7 GLU H H 1 7.5 . . 1 . . . . . . . . 338 1 10 . 1 1 7 7 GLU N N 15 120.8 . . 1 . . . . . . . . 338 1 11 . 1 1 10 10 TYR H H 1 7.64 . . 1 . . . . . . . . 338 1 12 . 1 1 10 10 TYR N N 15 123.1 . . 1 . . . . . . . . 338 1 13 . 1 1 11 11 THR H H 1 8.74 . . 1 . . . . . . . . 338 1 14 . 1 1 11 11 THR N N 15 127.3 . . 1 . . . . . . . . 338 1 15 . 1 1 12 12 GLY H H 1 7 . . 1 . . . . . . . . 338 1 16 . 1 1 12 12 GLY N N 15 107.1 . . 1 . . . . . . . . 338 1 17 . 1 1 14 14 CYS H H 1 8.54 . . 1 . . . . . . . . 338 1 18 . 1 1 14 14 CYS N N 15 117.9 . . 1 . . . . . . . . 338 1 19 . 1 1 15 15 LYS H H 1 7.83 . . 1 . . . . . . . . 338 1 20 . 1 1 15 15 LYS N N 15 115.5 . . 1 . . . . . . . . 338 1 21 . 1 1 16 16 ALA H H 1 8.17 . . 1 . . . . . . . . 338 1 22 . 1 1 16 16 ALA N N 15 123.7 . . 1 . . . . . . . . 338 1 23 . 1 1 17 17 ARG H H 1 7.95 . . 1 . . . . . . . . 338 1 24 . 1 1 17 17 ARG N N 15 118.3 . . 1 . . . . . . . . 338 1 25 . 1 1 18 18 ILE H H 1 8.04 . . 1 . . . . . . . . 338 1 26 . 1 1 18 18 ILE N N 15 125.3 . . 1 . . . . . . . . 338 1 27 . 1 1 19 19 ILE H H 1 8.46 . . 1 . . . . . . . . 338 1 28 . 1 1 19 19 ILE N N 15 128.4 . . 1 . . . . . . . . 338 1 29 . 1 1 20 20 ARG H H 1 8.33 . . 1 . . . . . . . . 338 1 30 . 1 1 20 20 ARG N N 15 129.8 . . 1 . . . . . . . . 338 1 31 . 1 1 21 21 TYR H H 1 9.1 . . 1 . . . . . . . . 338 1 32 . 1 1 21 21 TYR N N 15 115.9 . . 1 . . . . . . . . 338 1 33 . 1 1 22 22 PHE H H 1 9.74 . . 1 . . . . . . . . 338 1 34 . 1 1 22 22 PHE N N 15 120.2 . . 1 . . . . . . . . 338 1 35 . 1 1 23 23 TYR H H 1 10.46 . . 1 . . . . . . . . 338 1 36 . 1 1 23 23 TYR N N 15 125.1 . . 1 . . . . . . . . 338 1 37 . 1 1 24 24 ASN H H 1 7.78 . . 1 . . . . . . . . 338 1 38 . 1 1 24 24 ASN N N 15 125.8 . . 1 . . . . . . . . 338 1 39 . 1 1 25 25 ALA H H 1 8.59 . . 1 . . . . . . . . 338 1 40 . 1 1 25 25 ALA N N 15 126.8 . . 1 . . . . . . . . 338 1 41 . 1 1 26 26 LYS H H 1 7.82 . . 1 . . . . . . . . 338 1 42 . 1 1 26 26 LYS N N 15 116.7 . . 1 . . . . . . . . 338 1 43 . 1 1 27 27 ALA H H 1 6.77 . . 1 . . . . . . . . 338 1 44 . 1 1 27 27 ALA N N 15 118.5 . . 1 . . . . . . . . 338 1 45 . 1 1 28 28 GLY H H 1 8.07 . . 1 . . . . . . . . 338 1 46 . 1 1 28 28 GLY N N 15 106.9 . . 1 . . . . . . . . 338 1 47 . 1 1 29 29 LEU H H 1 6.76 . . 1 . . . . . . . . 338 1 48 . 1 1 29 29 LEU N N 15 114.6 . . 1 . . . . . . . . 338 1 49 . 1 1 30 30 CYS H H 1 8.23 . . 1 . . . . . . . . 338 1 50 . 1 1 30 30 CYS N N 15 118.8 . . 1 . . . . . . . . 338 1 51 . 1 1 31 31 GLN H H 1 8.74 . . 1 . . . . . . . . 338 1 52 . 1 1 31 31 GLN N N 15 123.2 . . 1 . . . . . . . . 338 1 53 . 1 1 32 32 THR H H 1 7.94 . . 1 . . . . . . . . 338 1 54 . 1 1 32 32 THR N N 15 108.9 . . 1 . . . . . . . . 338 1 55 . 1 1 33 33 PHE H H 1 9.32 . . 1 . . . . . . . . 338 1 56 . 1 1 33 33 PHE N N 15 119.4 . . 1 . . . . . . . . 338 1 57 . 1 1 34 34 VAL H H 1 8.17 . . 1 . . . . . . . . 338 1 58 . 1 1 34 34 VAL N N 15 118.9 . . 1 . . . . . . . . 338 1 59 . 1 1 35 35 TYR H H 1 9.26 . . 1 . . . . . . . . 338 1 60 . 1 1 35 35 TYR N N 15 129.9 . . 1 . . . . . . . . 338 1 61 . 1 1 36 36 GLY H H 1 8.49 . . 1 . . . . . . . . 338 1 62 . 1 1 36 36 GLY N N 15 114.1 . . 1 . . . . . . . . 338 1 63 . 1 1 38 38 CYS H H 1 7.74 . . 1 . . . . . . . . 338 1 64 . 1 1 38 38 CYS N N 15 115.2 . . 1 . . . . . . . . 338 1 65 . 1 1 39 39 ARG H H 1 8.92 . . 1 . . . . . . . . 338 1 66 . 1 1 39 39 ARG N N 15 113.5 . . 1 . . . . . . . . 338 1 67 . 1 1 40 40 ALA H H 1 7.3 . . 1 . . . . . . . . 338 1 68 . 1 1 40 40 ALA N N 15 118.3 . . 1 . . . . . . . . 338 1 69 . 1 1 41 41 LYS H H 1 8.22 . . 1 . . . . . . . . 338 1 70 . 1 1 41 41 LYS N N 15 121.2 . . 1 . . . . . . . . 338 1 71 . 1 1 42 42 ARG H H 1 8.15 . . 1 . . . . . . . . 338 1 72 . 1 1 42 42 ARG N N 15 115.8 . . 1 . . . . . . . . 338 1 73 . 1 1 43 43 ASN H H 1 7.22 . . 1 . . . . . . . . 338 1 74 . 1 1 43 43 ASN N N 15 116.4 . . 1 . . . . . . . . 338 1 75 . 1 1 44 44 ASN H H 1 6.73 . . 1 . . . . . . . . 338 1 76 . 1 1 44 44 ASN N N 15 121.3 . . 1 . . . . . . . . 338 1 77 . 1 1 45 45 PHE H H 1 9.85 . . 1 . . . . . . . . 338 1 78 . 1 1 45 45 PHE N N 15 122.6 . . 1 . . . . . . . . 338 1 79 . 1 1 46 46 LYS H H 1 9.71 . . 1 . . . . . . . . 338 1 80 . 1 1 46 46 LYS N N 15 120.5 . . 1 . . . . . . . . 338 1 81 . 1 1 47 47 SER H H 1 7.46 . . 1 . . . . . . . . 338 1 82 . 1 1 47 47 SER N N 15 103 . . 1 . . . . . . . . 338 1 83 . 1 1 48 48 ALA H H 1 8.03 . . 1 . . . . . . . . 338 1 84 . 1 1 48 48 ALA N N 15 125.6 . . 1 . . . . . . . . 338 1 85 . 1 1 49 49 GLU H H 1 8.48 . . 1 . . . . . . . . 338 1 86 . 1 1 49 49 GLU N N 15 119.8 . . 1 . . . . . . . . 338 1 87 . 1 1 50 50 ASP H H 1 7.72 . . 1 . . . . . . . . 338 1 88 . 1 1 50 50 ASP N N 15 120 . . 1 . . . . . . . . 338 1 89 . 1 1 51 51 CYS H H 1 6.95 . . 1 . . . . . . . . 338 1 90 . 1 1 51 51 CYS N N 15 119.8 . . 1 . . . . . . . . 338 1 91 . 1 1 52 52 MET H H 1 8.5 . . 1 . . . . . . . . 338 1 92 . 1 1 52 52 MET N N 15 121.3 . . 1 . . . . . . . . 338 1 93 . 1 1 53 53 ARG H H 1 8.25 . . 1 . . . . . . . . 338 1 94 . 1 1 53 53 ARG N N 15 120.5 . . 1 . . . . . . . . 338 1 95 . 1 1 54 54 THR H H 1 7.38 . . 1 . . . . . . . . 338 1 96 . 1 1 54 54 THR N N 15 113.5 . . 1 . . . . . . . . 338 1 97 . 1 1 55 55 CYS H H 1 8.09 . . 1 . . . . . . . . 338 1 98 . 1 1 55 55 CYS N N 15 114.8 . . 1 . . . . . . . . 338 1 99 . 1 1 56 56 GLY H H 1 7.82 . . 1 . . . . . . . . 338 1 100 . 1 1 56 56 GLY N N 15 107.8 . . 1 . . . . . . . . 338 1 101 . 1 1 57 57 GLY H H 1 7.98 . . 1 . . . . . . . . 338 1 102 . 1 1 57 57 GLY N N 15 108.8 . . 1 . . . . . . . . 338 1 103 . 1 1 58 58 ALA H H 1 7.72 . . 1 . . . . . . . . 338 1 104 . 1 1 58 58 ALA N N 15 129.5 . . 1 . . . . . . . . 338 1 stop_ save_