################################### # 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 1658 _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 . 1658 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 ALA N N 15 40.5 . . 1 . . . . . . . . 1658 1 2 . 1 1 3 3 ASP N N 15 128.4 . . 1 . . . . . . . . 1658 1 3 . 1 1 4 4 TYR N N 15 115.4 . . 1 . . . . . . . . 1658 1 4 . 1 1 5 5 THR N N 15 120.6 . . 1 . . . . . . . . 1658 1 5 . 1 1 6 6 CYS N N 15 126.9 . . 1 . . . . . . . . 1658 1 6 . 1 1 7 7 GLY N N 15 117.4 . . 1 . . . . . . . . 1658 1 7 . 1 1 8 8 SER N N 15 123.6 . . 1 . . . . . . . . 1658 1 8 . 1 1 9 9 ASN ND2 N 15 116.9 . . 1 . . . . . . . . 1658 1 9 . 1 1 9 9 ASN N N 15 121.7 . . 1 . . . . . . . . 1658 1 10 . 1 1 10 10 CYS N N 15 124.3 . . 1 . . . . . . . . 1658 1 11 . 1 1 11 11 TYR N N 15 126.4 . . 1 . . . . . . . . 1658 1 12 . 1 1 12 12 SER N N 15 119.8 . . 1 . . . . . . . . 1658 1 13 . 1 1 13 13 SER N N 15 119.5 . . 1 . . . . . . . . 1658 1 14 . 1 1 14 14 SER N N 15 117.8 . . 1 . . . . . . . . 1658 1 15 . 1 1 15 15 ASP N N 15 126.2 . . 1 . . . . . . . . 1658 1 16 . 1 1 16 16 VAL N N 15 121.7 . . 1 . . . . . . . . 1658 1 17 . 1 1 17 17 SER N N 15 116.1 . . 1 . . . . . . . . 1658 1 18 . 1 1 18 18 THR N N 15 120.4 . . 1 . . . . . . . . 1658 1 19 . 1 1 19 19 ALA N N 15 124.4 . . 1 . . . . . . . . 1658 1 20 . 1 1 20 20 GLN NE2 N 15 106.1 . . 1 . . . . . . . . 1658 1 21 . 1 1 20 20 GLN N N 15 118.3 . . 1 . . . . . . . . 1658 1 22 . 1 1 21 21 ALA N N 15 119 . . 1 . . . . . . . . 1658 1 23 . 1 1 22 22 ALA N N 15 120.4 . . 1 . . . . . . . . 1658 1 24 . 1 1 23 23 GLY N N 15 105.3 . . 1 . . . . . . . . 1658 1 25 . 1 1 24 24 TYR N N 15 123.7 . . 1 . . . . . . . . 1658 1 26 . 1 1 25 25 LYS NZ N 15 33 . . 1 . . . . . . . . 1658 1 27 . 1 1 25 25 LYS N N 15 119.3 . . 1 . . . . . . . . 1658 1 28 . 1 1 26 26 LEU N N 15 117.8 . . 1 . . . . . . . . 1658 1 29 . 1 1 27 27 HIS ND1 N 15 177.2 . . 1 . . . . . . . . 1658 1 30 . 1 1 27 27 HIS NE2 N 15 177 . . 1 . . . . . . . . 1658 1 31 . 1 1 27 27 HIS N N 15 116.2 . . 1 . . . . . . . . 1658 1 32 . 1 1 28 28 GLU N N 15 120.9 . . 1 . . . . . . . . 1658 1 33 . 1 1 29 29 ASP N N 15 117.9 . . 1 . . . . . . . . 1658 1 34 . 1 1 30 30 GLY N N 15 109.9 . . 1 . . . . . . . . 1658 1 35 . 1 1 31 31 GLU N N 15 120 . . 1 . . . . . . . . 1658 1 36 . 1 1 32 32 THR N N 15 109 . . 1 . . . . . . . . 1658 1 37 . 1 1 33 33 VAL N N 15 115.1 . . 1 . . . . . . . . 1658 1 38 . 1 1 34 34 GLY N N 15 109.5 . . 1 . . . . . . . . 1658 1 39 . 1 1 36 36 ASN ND2 N 15 112.5 . . 1 . . . . . . . . 1658 1 40 . 1 1 36 36 ASN N N 15 122.7 . . 1 . . . . . . . . 1658 1 41 . 1 1 37 37 SER N N 15 112 . . 1 . . . . . . . . 1658 1 42 . 1 1 38 38 TYR N N 15 121.1 . . 1 . . . . . . . . 1658 1 43 . 1 1 39 39 PRO N N 15 132.9 . . 1 . . . . . . . . 1658 1 44 . 1 1 40 40 HIS ND1 N 15 176.7 . . 1 . . . . . . . . 1658 1 45 . 1 1 40 40 HIS NE2 N 15 175.7 . . 1 . . . . . . . . 1658 1 46 . 1 1 40 40 HIS N N 15 114.5 . . 1 . . . . . . . . 1658 1 47 . 1 1 41 41 LYS NZ N 15 33 . . 1 . . . . . . . . 1658 1 48 . 1 1 41 41 LYS N N 15 125.6 . . 1 . . . . . . . . 1658 1 49 . 1 1 42 42 TYR N N 15 128 . . 1 . . . . . . . . 1658 1 50 . 1 1 43 43 ASN ND2 N 15 112.8 . . 1 . . . . . . . . 1658 1 51 . 1 1 43 43 ASN N N 15 125.5 . . 1 . . . . . . . . 1658 1 52 . 1 1 44 44 ASN ND2 N 15 105.7 . . 1 . . . . . . . . 1658 1 53 . 1 1 44 44 ASN N N 15 114.3 . . 1 . . . . . . . . 1658 1 54 . 1 1 45 45 TYR N N 15 121.6 . . 1 . . . . . . . . 1658 1 55 . 1 1 46 46 GLU N N 15 118.5 . . 1 . . . . . . . . 1658 1 56 . 1 1 47 47 GLY N N 15 107.3 . . 1 . . . . . . . . 1658 1 57 . 1 1 48 48 PHE N N 15 121.5 . . 1 . . . . . . . . 1658 1 58 . 1 1 49 49 ASP N N 15 124 . . 1 . . . . . . . . 1658 1 59 . 1 1 50 50 PHE N N 15 122.5 . . 1 . . . . . . . . 1658 1 60 . 1 1 51 51 SER N N 15 117 . . 1 . . . . . . . . 1658 1 61 . 1 1 52 52 VAL N N 15 111.7 . . 1 . . . . . . . . 1658 1 62 . 1 1 53 53 SER N N 15 119.5 . . 1 . . . . . . . . 1658 1 63 . 1 1 54 54 SER N N 15 119.3 . . 1 . . . . . . . . 1658 1 64 . 1 1 55 55 PRO N N 15 135.3 . . 1 . . . . . . . . 1658 1 65 . 1 1 56 56 TYR N N 15 117.4 . . 1 . . . . . . . . 1658 1 66 . 1 1 57 57 TYR N N 15 118.6 . . 1 . . . . . . . . 1658 1 67 . 1 1 58 58 GLU N N 15 117.4 . . 1 . . . . . . . . 1658 1 68 . 1 1 59 59 TRP NE1 N 15 130.9 . . 1 . . . . . . . . 1658 1 69 . 1 1 59 59 TRP N N 15 124.1 . . 1 . . . . . . . . 1658 1 70 . 1 1 60 60 PRO N N 15 141.2 . . 1 . . . . . . . . 1658 1 71 . 1 1 61 61 ILE N N 15 121 . . 1 . . . . . . . . 1658 1 72 . 1 1 62 62 LEU N N 15 125.2 . . 1 . . . . . . . . 1658 1 73 . 1 1 63 63 SER N N 15 120.8 . . 1 . . . . . . . . 1658 1 74 . 1 1 64 64 SER N N 15 114.3 . . 1 . . . . . . . . 1658 1 75 . 1 1 65 65 GLY N N 15 110.2 . . 1 . . . . . . . . 1658 1 76 . 1 1 66 66 ASP N N 15 120 . . 1 . . . . . . . . 1658 1 77 . 1 1 67 67 VAL N N 15 121.2 . . 1 . . . . . . . . 1658 1 78 . 1 1 68 68 TYR N N 15 129.3 . . 1 . . . . . . . . 1658 1 79 . 1 1 69 69 SER N N 15 118.7 . . 1 . . . . . . . . 1658 1 80 . 1 1 70 70 GLY N N 15 105.9 . . 1 . . . . . . . . 1658 1 81 . 1 1 73 73 PRO N N 15 139.5 . . 1 . . . . . . . . 1658 1 82 . 1 1 74 74 GLY N N 15 106.7 . . 1 . . . . . . . . 1658 1 83 . 1 1 75 75 ALA N N 15 125.2 . . 1 . . . . . . . . 1658 1 84 . 1 1 76 76 ASP N N 15 118.7 . . 1 . . . . . . . . 1658 1 85 . 1 1 77 77 ARG NE N 15 86 . . 1 . . . . . . . . 1658 1 86 . 1 1 77 77 ARG NH1 N 15 71 . . 1 . . . . . . . . 1658 1 87 . 1 1 77 77 ARG NH2 N 15 72 . . 1 . . . . . . . . 1658 1 88 . 1 1 77 77 ARG N N 15 122 . . 1 . . . . . . . . 1658 1 89 . 1 1 78 78 VAL N N 15 116.9 . . 1 . . . . . . . . 1658 1 90 . 1 1 79 79 VAL N N 15 123.9 . . 1 . . . . . . . . 1658 1 91 . 1 1 80 80 PHE N N 15 123.7 . . 1 . . . . . . . . 1658 1 92 . 1 1 81 81 ASN ND2 N 15 113.6 . . 1 . . . . . . . . 1658 1 93 . 1 1 81 81 ASN N N 15 121.4 . . 1 . . . . . . . . 1658 1 94 . 1 1 82 82 GLU N N 15 116.5 . . 1 . . . . . . . . 1658 1 95 . 1 1 83 83 ASN ND2 N 15 111.7 . . 1 . . . . . . . . 1658 1 96 . 1 1 83 83 ASN N N 15 115 . . 1 . . . . . . . . 1658 1 97 . 1 1 84 84 ASN N N 15 116.2 . . 1 . . . . . . . . 1658 1 98 . 1 1 85 85 GLN NE2 N 15 113.8 . . 1 . . . . . . . . 1658 1 99 . 1 1 85 85 GLN N N 15 114.4 . . 1 . . . . . . . . 1658 1 100 . 1 1 86 86 LEU N N 15 124.8 . . 1 . . . . . . . . 1658 1 101 . 1 1 87 87 ALA N N 15 131.2 . . 1 . . . . . . . . 1658 1 102 . 1 1 88 88 GLY N N 15 101.3 . . 1 . . . . . . . . 1658 1 103 . 1 1 89 89 VAL N N 15 121.5 . . 1 . . . . . . . . 1658 1 104 . 1 1 90 90 ILE N N 15 119.7 . . 1 . . . . . . . . 1658 1 105 . 1 1 91 91 THR N N 15 113.1 . . 1 . . . . . . . . 1658 1 106 . 1 1 92 92 HIS ND1 N 15 172.2 . . 1 . . . . . . . . 1658 1 107 . 1 1 92 92 HIS NE2 N 15 174.3 . . 1 . . . . . . . . 1658 1 108 . 1 1 92 92 HIS N N 15 124.6 . . 1 . . . . . . . . 1658 1 109 . 1 1 93 93 THR N N 15 124.1 . . 1 . . . . . . . . 1658 1 110 . 1 1 94 94 GLY N N 15 115.2 . . 1 . . . . . . . . 1658 1 111 . 1 1 95 95 ALA N N 15 123.7 . . 1 . . . . . . . . 1658 1 112 . 1 1 96 96 SER N N 15 115.5 . . 1 . . . . . . . . 1658 1 113 . 1 1 97 97 GLY N N 15 111.8 . . 1 . . . . . . . . 1658 1 114 . 1 1 99 99 ASN ND2 N 15 113.1 . . 1 . . . . . . . . 1658 1 115 . 1 1 99 99 ASN N N 15 118 . . 1 . . . . . . . . 1658 1 116 . 1 1 100 100 PHE N N 15 119.6 . . 1 . . . . . . . . 1658 1 117 . 1 1 101 101 VAL N N 15 113.7 . . 1 . . . . . . . . 1658 1 118 . 1 1 102 102 GLU N N 15 121.1 . . 1 . . . . . . . . 1658 1 119 . 1 1 103 103 CYS N N 15 121.9 . . 1 . . . . . . . . 1658 1 120 . 1 1 104 104 THR N N 15 120.1 . . 1 . . . . . . . . 1658 1 stop_ save_