################################### # 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 2542 _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 . 2542 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 N N 15 129.1 . . 1 . . . . . . . . 2542 1 2 . 1 1 3 3 PHE N N 15 129.7 . . 1 . . . . . . . . 2542 1 3 . 1 1 4 4 GLU N N 15 122.4 . . 1 . . . . . . . . 2542 1 4 . 1 1 5 5 ARG N N 15 127.9 . . 1 . . . . . . . . 2542 1 5 . 1 1 6 6 CYS N N 15 116.6 . . 1 . . . . . . . . 2542 1 6 . 1 1 7 7 GLU N N 15 125.8 . . 1 . . . . . . . . 2542 1 7 . 1 1 8 8 LEU N N 15 124.1 . . 1 . . . . . . . . 2542 1 8 . 1 1 9 9 ALA N N 15 126 . . 1 . . . . . . . . 2542 1 9 . 1 1 10 10 ARG N N 15 117.4 . . 1 . . . . . . . . 2542 1 10 . 1 1 11 11 THR N N 15 120.8 . . 1 . . . . . . . . 2542 1 11 . 1 1 12 12 LEU N N 15 121.4 . . 1 . . . . . . . . 2542 1 12 . 1 1 13 13 LYS N N 15 121.6 . . 1 . . . . . . . . 2542 1 13 . 1 1 14 14 ARG N N 15 123.8 . . 1 . . . . . . . . 2542 1 14 . 1 1 15 15 LEU N N 15 119.3 . . 1 . . . . . . . . 2542 1 15 . 1 1 16 16 GLY N N 15 108.6 . . 1 . . . . . . . . 2542 1 16 . 1 1 17 17 MET N N 15 116.4 . . 1 . . . . . . . . 2542 1 17 . 1 1 18 18 ASP N N 15 120.6 . . 1 . . . . . . . . 2542 1 18 . 1 1 19 19 GLY N N 15 121.4 . . 1 . . . . . . . . 2542 1 19 . 1 1 20 20 TYR N N 15 128.4 . . 1 . . . . . . . . 2542 1 20 . 1 1 21 21 ARG N N 15 128.1 . . 1 . . . . . . . . 2542 1 21 . 1 1 22 22 GLY N N 15 105.5 . . 1 . . . . . . . . 2542 1 22 . 1 1 23 23 ILE N N 15 126.6 . . 1 . . . . . . . . 2542 1 23 . 1 1 24 24 SER N N 15 125.2 . . 1 . . . . . . . . 2542 1 24 . 1 1 25 25 LEU N N 15 124.1 . . 1 . . . . . . . . 2542 1 25 . 1 1 26 26 ALA N N 15 120.8 . . 1 . . . . . . . . 2542 1 26 . 1 1 27 27 ASN ND2 N 15 116.7 . . 1 . . . . . . . . 2542 1 27 . 1 1 27 27 ASN N N 15 119.1 . . 1 . . . . . . . . 2542 1 28 . 1 1 28 28 TRP NE1 N 15 130.8 . . 1 . . . . . . . . 2542 1 29 . 1 1 28 28 TRP N N 15 122.3 . . 1 . . . . . . . . 2542 1 30 . 1 1 29 29 MET N N 15 118.7 . . 1 . . . . . . . . 2542 1 31 . 1 1 30 30 CYS N N 15 122 . . 1 . . . . . . . . 2542 1 32 . 1 1 31 31 LEU N N 15 120.9 . . 1 . . . . . . . . 2542 1 33 . 1 1 32 32 ALA N N 15 121.4 . . 1 . . . . . . . . 2542 1 34 . 1 1 33 33 LYS N N 15 122.1 . . 1 . . . . . . . . 2542 1 35 . 1 1 34 34 TRP NE1 N 15 129.2 . . 1 . . . . . . . . 2542 1 36 . 1 1 34 34 TRP N N 15 120.1 . . 1 . . . . . . . . 2542 1 37 . 1 1 35 35 GLU N N 15 118.5 . . 1 . . . . . . . . 2542 1 38 . 1 1 36 36 SER N N 15 110.2 . . 1 . . . . . . . . 2542 1 39 . 1 1 37 37 GLY N N 15 118.3 . . 1 . . . . . . . . 2542 1 40 . 1 1 38 38 TYR N N 15 110.8 . . 1 . . . . . . . . 2542 1 41 . 1 1 39 39 ASN ND2 N 15 113.5 . . 1 . . . . . . . . 2542 1 42 . 1 1 39 39 ASN N N 15 119.6 . . 1 . . . . . . . . 2542 1 43 . 1 1 40 40 THR N N 15 117.6 . . 1 . . . . . . . . 2542 1 44 . 1 1 41 41 ARG N N 15 114.1 . . 1 . . . . . . . . 2542 1 45 . 1 1 42 42 ALA N N 15 124.9 . . 1 . . . . . . . . 2542 1 46 . 1 1 43 43 THR N N 15 116.2 . . 1 . . . . . . . . 2542 1 47 . 1 1 44 44 ASN ND2 N 15 116.8 . . 1 . . . . . . . . 2542 1 48 . 1 1 44 44 ASN N N 15 121.5 . . 1 . . . . . . . . 2542 1 49 . 1 1 45 45 TYR N N 15 129.6 . . 1 . . . . . . . . 2542 1 50 . 1 1 46 46 ASN ND2 N 15 116.1 . . 1 . . . . . . . . 2542 1 51 . 1 1 46 46 ASN N N 15 130.3 . . 1 . . . . . . . . 2542 1 52 . 1 1 47 47 ALA N N 15 127.8 . . 1 . . . . . . . . 2542 1 53 . 1 1 48 48 GLY N N 15 106.4 . . 1 . . . . . . . . 2542 1 54 . 1 1 49 49 ASP N N 15 119.1 . . 1 . . . . . . . . 2542 1 55 . 1 1 50 50 ARG N N 15 116.6 . . 1 . . . . . . . . 2542 1 56 . 1 1 51 51 SER N N 15 115.9 . . 1 . . . . . . . . 2542 1 57 . 1 1 52 52 THR N N 15 118.5 . . 1 . . . . . . . . 2542 1 58 . 1 1 53 53 ASP N N 15 126.7 . . 1 . . . . . . . . 2542 1 59 . 1 1 54 54 TYR N N 15 120.7 . . 1 . . . . . . . . 2542 1 60 . 1 1 55 55 GLY N N 15 114.6 . . 1 . . . . . . . . 2542 1 61 . 1 1 56 56 ILE N N 15 123.9 . . 1 . . . . . . . . 2542 1 62 . 1 1 57 57 PHE N N 15 117.6 . . 1 . . . . . . . . 2542 1 63 . 1 1 58 58 GLN NE2 N 15 117.8 . . 1 . . . . . . . . 2542 1 64 . 1 1 58 58 GLN N N 15 116.2 . . 1 . . . . . . . . 2542 1 65 . 1 1 59 59 ILE N N 15 124.3 . . 1 . . . . . . . . 2542 1 66 . 1 1 60 60 ASN ND2 N 15 117.8 . . 1 . . . . . . . . 2542 1 67 . 1 1 60 60 ASN N N 15 129.9 . . 1 . . . . . . . . 2542 1 68 . 1 1 61 61 SER N N 15 121.6 . . 1 . . . . . . . . 2542 1 69 . 1 1 62 62 ARG N N 15 126 . . 1 . . . . . . . . 2542 1 70 . 1 1 63 63 TYR N N 15 116.5 . . 1 . . . . . . . . 2542 1 71 . 1 1 64 64 TRP NE1 N 15 130.3 . . 1 . . . . . . . . 2542 1 72 . 1 1 64 64 TRP N N 15 116.9 . . 1 . . . . . . . . 2542 1 73 . 1 1 65 65 CYS N N 15 113.4 . . 1 . . . . . . . . 2542 1 74 . 1 1 66 66 ASN ND2 N 15 115.3 . . 1 . . . . . . . . 2542 1 75 . 1 1 66 66 ASN N N 15 121.6 . . 1 . . . . . . . . 2542 1 76 . 1 1 67 67 ASP N N 15 133.4 . . 1 . . . . . . . . 2542 1 77 . 1 1 68 68 GLY N N 15 110.9 . . 1 . . . . . . . . 2542 1 78 . 1 1 69 69 LYS N N 15 120 . . 1 . . . . . . . . 2542 1 79 . 1 1 70 70 THR N N 15 122.9 . . 1 . . . . . . . . 2542 1 80 . 1 1 72 72 GLY N N 15 112.5 . . 1 . . . . . . . . 2542 1 81 . 1 1 73 73 ALA N N 15 113.1 . . 1 . . . . . . . . 2542 1 82 . 1 1 74 74 VAL N N 15 122.7 . . 1 . . . . . . . . 2542 1 83 . 1 1 75 75 ASN ND2 N 15 107.5 . . 1 . . . . . . . . 2542 1 84 . 1 1 75 75 ASN N N 15 120.9 . . 1 . . . . . . . . 2542 1 85 . 1 1 76 76 ALA N N 15 122.8 . . 1 . . . . . . . . 2542 1 86 . 1 1 77 77 CYS N N 15 113 . . 1 . . . . . . . . 2542 1 87 . 1 1 78 78 HIS N N 15 119.8 . . 1 . . . . . . . . 2542 1 88 . 1 1 79 79 LEU N N 15 120.4 . . 1 . . . . . . . . 2542 1 89 . 1 1 80 80 SER N N 15 119.6 . . 1 . . . . . . . . 2542 1 90 . 1 1 81 81 CYS N N 15 128 . . 1 . . . . . . . . 2542 1 91 . 1 1 82 82 SER N N 15 116.7 . . 1 . . . . . . . . 2542 1 92 . 1 1 83 83 ALA N N 15 128 . . 1 . . . . . . . . 2542 1 93 . 1 1 84 84 LEU N N 15 118.7 . . 1 . . . . . . . . 2542 1 94 . 1 1 85 85 LEU N N 15 119.8 . . 1 . . . . . . . . 2542 1 95 . 1 1 86 86 GLN NE2 N 15 115.1 . . 1 . . . . . . . . 2542 1 96 . 1 1 86 86 GLN N N 15 118.6 . . 1 . . . . . . . . 2542 1 97 . 1 1 87 87 ASP N N 15 122.3 . . 1 . . . . . . . . 2542 1 98 . 1 1 88 88 ASN ND2 N 15 114.3 . . 1 . . . . . . . . 2542 1 99 . 1 1 88 88 ASN N N 15 116.7 . . 1 . . . . . . . . 2542 1 100 . 1 1 89 89 ILE N N 15 120.4 . . 1 . . . . . . . . 2542 1 101 . 1 1 90 90 ALA N N 15 128.2 . . 1 . . . . . . . . 2542 1 102 . 1 1 91 91 ASP N N 15 120.4 . . 1 . . . . . . . . 2542 1 103 . 1 1 92 92 ALA N N 15 125.3 . . 1 . . . . . . . . 2542 1 104 . 1 1 93 93 VAL N N 15 120.4 . . 1 . . . . . . . . 2542 1 105 . 1 1 94 94 ALA N N 15 123.7 . . 1 . . . . . . . . 2542 1 106 . 1 1 95 95 CYS N N 15 117.8 . . 1 . . . . . . . . 2542 1 107 . 1 1 96 96 ALA N N 15 126.5 . . 1 . . . . . . . . 2542 1 108 . 1 1 97 97 LYS N N 15 116.5 . . 1 . . . . . . . . 2542 1 109 . 1 1 98 98 ARG N N 15 120.6 . . 1 . . . . . . . . 2542 1 110 . 1 1 99 99 VAL N N 15 125.4 . . 1 . . . . . . . . 2542 1 111 . 1 1 100 100 VAL N N 15 110.8 . . 1 . . . . . . . . 2542 1 112 . 1 1 101 101 ARG N N 15 119.5 . . 1 . . . . . . . . 2542 1 113 . 1 1 102 102 ASP N N 15 123.5 . . 1 . . . . . . . . 2542 1 114 . 1 1 104 104 GLN NE2 N 15 113.4 . . 1 . . . . . . . . 2542 1 115 . 1 1 104 104 GLN N N 15 116.2 . . 1 . . . . . . . . 2542 1 116 . 1 1 105 105 GLY N N 15 111 . . 1 . . . . . . . . 2542 1 117 . 1 1 106 106 ILE N N 15 128.4 . . 1 . . . . . . . . 2542 1 118 . 1 1 107 107 ARG N N 15 119.1 . . 1 . . . . . . . . 2542 1 119 . 1 1 108 108 ALA N N 15 122.4 . . 1 . . . . . . . . 2542 1 120 . 1 1 109 109 TRP NE1 N 15 132.4 . . 1 . . . . . . . . 2542 1 121 . 1 1 109 109 TRP N N 15 118.8 . . 1 . . . . . . . . 2542 1 122 . 1 1 110 110 VAL N N 15 126.3 . . 1 . . . . . . . . 2542 1 123 . 1 1 111 111 ALA N N 15 122.3 . . 1 . . . . . . . . 2542 1 124 . 1 1 112 112 TRP NE1 N 15 130.6 . . 1 . . . . . . . . 2542 1 125 . 1 1 112 112 TRP N N 15 117.1 . . 1 . . . . . . . . 2542 1 126 . 1 1 113 113 ARG N N 15 121 . . 1 . . . . . . . . 2542 1 127 . 1 1 114 114 ASN ND2 N 15 113.3 . . 1 . . . . . . . . 2542 1 128 . 1 1 114 114 ASN N N 15 114 . . 1 . . . . . . . . 2542 1 129 . 1 1 115 115 ARG N N 15 116.2 . . 1 . . . . . . . . 2542 1 130 . 1 1 116 116 CYS N N 15 116.7 . . 1 . . . . . . . . 2542 1 131 . 1 1 117 117 GLN NE2 N 15 111.5 . . 1 . . . . . . . . 2542 1 132 . 1 1 117 117 GLN N N 15 123 . . 1 . . . . . . . . 2542 1 133 . 1 1 118 118 ASN ND2 N 15 114.9 . . 1 . . . . . . . . 2542 1 134 . 1 1 118 118 ASN N N 15 121.6 . . 1 . . . . . . . . 2542 1 135 . 1 1 119 119 ARG N N 15 118.9 . . 1 . . . . . . . . 2542 1 136 . 1 1 120 120 ASP N N 15 121.5 . . 1 . . . . . . . . 2542 1 137 . 1 1 121 121 VAL N N 15 120.8 . . 1 . . . . . . . . 2542 1 138 . 1 1 122 122 ARG N N 15 125.8 . . 1 . . . . . . . . 2542 1 139 . 1 1 123 123 GLN NE2 N 15 113.5 . . 1 . . . . . . . . 2542 1 140 . 1 1 123 123 GLN N N 15 118.2 . . 1 . . . . . . . . 2542 1 141 . 1 1 124 124 TYR N N 15 118.8 . . 1 . . . . . . . . 2542 1 142 . 1 1 125 125 VAL N N 15 107.1 . . 1 . . . . . . . . 2542 1 143 . 1 1 126 126 GLN NE2 N 15 113.3 . . 1 . . . . . . . . 2542 1 144 . 1 1 126 126 GLN N N 15 126.7 . . 1 . . . . . . . . 2542 1 145 . 1 1 127 127 GLY N N 15 115.7 . . 1 . . . . . . . . 2542 1 146 . 1 1 128 128 CYS N N 15 116.5 . . 1 . . . . . . . . 2542 1 147 . 1 1 129 129 GLY N N 15 113.8 . . 1 . . . . . . . . 2542 1 148 . 1 1 130 130 VAL N N 15 119.1 . . 1 . . . . . . . . 2542 1 stop_ save_