################################### # 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52353 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 52353 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52353 1 2 $software_2 . . 52353 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4 4 ILE H H 1 8.638 0.000 . 1 . . . . . 4 ILE H . 52353 1 2 . 1 . 1 4 4 ILE N N 15 121.510 0.000 . 1 . . . . . 4 ILE N . 52353 1 3 . 1 . 1 5 5 GLU H H 1 8.603 0.000 . 1 . . . . . 5 GLU H . 52353 1 4 . 1 . 1 5 5 GLU N N 15 118.627 0.000 . 1 . . . . . 5 GLU N . 52353 1 5 . 1 . 1 7 7 ARG H H 1 8.325 0.000 . 1 . . . . . 7 ARG H . 52353 1 6 . 1 . 1 7 7 ARG N N 15 119.869 0.000 . 1 . . . . . 7 ARG N . 52353 1 7 . 1 . 1 8 8 VAL H H 1 8.892 0.000 . 1 . . . . . 8 VAL H . 52353 1 8 . 1 . 1 8 8 VAL N N 15 118.962 0.000 . 1 . . . . . 8 VAL N . 52353 1 9 . 1 . 1 9 9 LYS H H 1 8.214 0.000 . 1 . . . . . 9 LYS H . 52353 1 10 . 1 . 1 9 9 LYS N N 15 117.110 0.000 . 1 . . . . . 9 LYS N . 52353 1 11 . 1 . 1 10 10 LYS H H 1 8.194 0.000 . 1 . . . . . 10 LYS H . 52353 1 12 . 1 . 1 10 10 LYS N N 15 120.658 0.000 . 1 . . . . . 10 LYS N . 52353 1 13 . 1 . 1 11 11 ILE H H 1 7.629 0.000 . 1 . . . . . 11 ILE H . 52353 1 14 . 1 . 1 11 11 ILE N N 15 119.385 0.000 . 1 . . . . . 11 ILE N . 52353 1 15 . 1 . 1 12 12 ILE H H 1 8.340 0.000 . 1 . . . . . 12 ILE H . 52353 1 16 . 1 . 1 12 12 ILE N N 15 118.895 0.000 . 1 . . . . . 12 ILE N . 52353 1 17 . 1 . 1 13 13 GLY H H 1 8.475 0.000 . 1 . . . . . 13 GLY H . 52353 1 18 . 1 . 1 13 13 GLY N N 15 105.356 0.000 . 1 . . . . . 13 GLY N . 52353 1 19 . 1 . 1 14 14 GLU H H 1 8.199 0.000 . 1 . . . . . 14 GLU H . 52353 1 20 . 1 . 1 14 14 GLU N N 15 120.154 0.000 . 1 . . . . . 14 GLU N . 52353 1 21 . 1 . 1 15 15 GLN H H 1 8.426 0.000 . 1 . . . . . 15 GLN H . 52353 1 22 . 1 . 1 15 15 GLN N N 15 117.304 0.000 . 1 . . . . . 15 GLN N . 52353 1 23 . 1 . 1 16 16 LEU H H 1 8.126 0.000 . 1 . . . . . 16 LEU H . 52353 1 24 . 1 . 1 16 16 LEU N N 15 113.508 0.000 . 1 . . . . . 16 LEU N . 52353 1 25 . 1 . 1 17 17 GLY H H 1 7.818 0.000 . 1 . . . . . 17 GLY H . 52353 1 26 . 1 . 1 17 17 GLY N N 15 109.797 0.000 . 1 . . . . . 17 GLY N . 52353 1 27 . 1 . 1 18 18 VAL H H 1 7.877 0.000 . 1 . . . . . 18 VAL H . 52353 1 28 . 1 . 1 18 18 VAL N N 15 114.624 0.000 . 1 . . . . . 18 VAL N . 52353 1 29 . 1 . 1 19 19 LYS H H 1 8.531 0.000 . 1 . . . . . 19 LYS H . 52353 1 30 . 1 . 1 19 19 LYS N N 15 123.087 0.000 . 1 . . . . . 19 LYS N . 52353 1 31 . 1 . 1 20 20 GLN H H 1 8.782 0.000 . 1 . . . . . 20 GLN H . 52353 1 32 . 1 . 1 20 20 GLN N N 15 122.956 0.000 . 1 . . . . . 20 GLN N . 52353 1 33 . 1 . 1 21 21 GLU H H 1 9.407 0.000 . 1 . . . . . 21 GLU H . 52353 1 34 . 1 . 1 21 21 GLU N N 15 116.516 0.000 . 1 . . . . . 21 GLU N . 52353 1 35 . 1 . 1 22 22 GLU H H 1 7.878 0.000 . 1 . . . . . 22 GLU H . 52353 1 36 . 1 . 1 22 22 GLU N N 15 116.954 0.000 . 1 . . . . . 22 GLU N . 52353 1 37 . 1 . 1 23 23 VAL H H 1 7.531 0.000 . 1 . . . . . 23 VAL H . 52353 1 38 . 1 . 1 23 23 VAL N N 15 122.280 0.000 . 1 . . . . . 23 VAL N . 52353 1 39 . 1 . 1 24 24 THR H H 1 7.308 0.000 . 1 . . . . . 24 THR H . 52353 1 40 . 1 . 1 24 24 THR N N 15 115.568 0.000 . 1 . . . . . 24 THR N . 52353 1 41 . 1 . 1 25 25 ASN H H 1 8.580 0.000 . 1 . . . . . 25 ASN H . 52353 1 42 . 1 . 1 25 25 ASN N N 15 118.831 0.000 . 1 . . . . . 25 ASN N . 52353 1 43 . 1 . 1 26 26 ASN H H 1 8.129 0.000 . 1 . . . . . 26 ASN H . 52353 1 44 . 1 . 1 26 26 ASN N N 15 111.335 0.000 . 1 . . . . . 26 ASN N . 52353 1 45 . 1 . 1 27 27 ALA H H 1 7.292 0.000 . 1 . . . . . 27 ALA H . 52353 1 46 . 1 . 1 27 27 ALA N N 15 122.863 0.000 . 1 . . . . . 27 ALA N . 52353 1 47 . 1 . 1 28 28 SER H H 1 9.923 0.000 . 1 . . . . . 28 SER H . 52353 1 48 . 1 . 1 28 28 SER N N 15 116.909 0.000 . 1 . . . . . 28 SER N . 52353 1 49 . 1 . 1 29 29 PHE H H 1 7.568 0.000 . 1 . . . . . 29 PHE H . 52353 1 50 . 1 . 1 29 29 PHE N N 15 124.786 0.000 . 1 . . . . . 29 PHE N . 52353 1 51 . 1 . 1 30 30 VAL H H 1 8.730 0.000 . 1 . . . . . 30 VAL H . 52353 1 52 . 1 . 1 30 30 VAL N N 15 116.491 0.000 . 1 . . . . . 30 VAL N . 52353 1 53 . 1 . 1 31 31 GLU H H 1 8.295 0.000 . 1 . . . . . 31 GLU H . 52353 1 54 . 1 . 1 31 31 GLU N N 15 116.821 0.000 . 1 . . . . . 31 GLU N . 52353 1 55 . 1 . 1 32 32 ASP H H 1 7.758 0.000 . 1 . . . . . 32 ASP H . 52353 1 56 . 1 . 1 32 32 ASP N N 15 114.034 0.000 . 1 . . . . . 32 ASP N . 52353 1 57 . 1 . 1 33 33 LEU H H 1 7.383 0.000 . 1 . . . . . 33 LEU H . 52353 1 58 . 1 . 1 33 33 LEU N N 15 115.367 0.000 . 1 . . . . . 33 LEU N . 52353 1 59 . 1 . 1 34 34 GLY H H 1 7.211 0.000 . 1 . . . . . 34 GLY H . 52353 1 60 . 1 . 1 34 34 GLY N N 15 106.311 0.000 . 1 . . . . . 34 GLY N . 52353 1 61 . 1 . 1 35 35 ALA H H 1 8.436 0.000 . 1 . . . . . 35 ALA H . 52353 1 62 . 1 . 1 35 35 ALA N N 15 122.527 0.000 . 1 . . . . . 35 ALA N . 52353 1 63 . 1 . 1 37 37 SER H H 1 8.690 0.000 . 1 . . . . . 37 SER H . 52353 1 64 . 1 . 1 37 37 SER N N 15 113.502 0.000 . 1 . . . . . 37 SER N . 52353 1 65 . 1 . 1 38 38 LEU H H 1 8.195 0.000 . 1 . . . . . 38 LEU H . 52353 1 66 . 1 . 1 38 38 LEU N N 15 123.755 0.000 . 1 . . . . . 38 LEU N . 52353 1 67 . 1 . 1 39 39 ASP H H 1 8.350 0.000 . 1 . . . . . 39 ASP H . 52353 1 68 . 1 . 1 39 39 ASP N N 15 119.634 0.000 . 1 . . . . . 39 ASP N . 52353 1 69 . 1 . 1 40 40 THR H H 1 8.139 0.000 . 1 . . . . . 40 THR H . 52353 1 70 . 1 . 1 40 40 THR N N 15 111.815 0.000 . 1 . . . . . 40 THR N . 52353 1 71 . 1 . 1 41 41 VAL H H 1 7.244 0.000 . 1 . . . . . 41 VAL H . 52353 1 72 . 1 . 1 41 41 VAL N N 15 121.004 0.000 . 1 . . . . . 41 VAL N . 52353 1 73 . 1 . 1 42 42 GLU H H 1 7.765 0.000 . 1 . . . . . 42 GLU H . 52353 1 74 . 1 . 1 42 42 GLU N N 15 118.897 0.000 . 1 . . . . . 42 GLU N . 52353 1 75 . 1 . 1 43 43 LEU H H 1 8.338 0.000 . 1 . . . . . 43 LEU H . 52353 1 76 . 1 . 1 43 43 LEU N N 15 121.172 0.000 . 1 . . . . . 43 LEU N . 52353 1 77 . 1 . 1 44 44 VAL H H 1 7.996 0.000 . 1 . . . . . 44 VAL H . 52353 1 78 . 1 . 1 44 44 VAL N N 15 118.833 0.000 . 1 . . . . . 44 VAL N . 52353 1 79 . 1 . 1 45 45 MET H H 1 7.771 0.000 . 1 . . . . . 45 MET H . 52353 1 80 . 1 . 1 45 45 MET N N 15 116.861 0.000 . 1 . . . . . 45 MET N . 52353 1 81 . 1 . 1 46 46 ALA H H 1 8.120 0.000 . 1 . . . . . 46 ALA H . 52353 1 82 . 1 . 1 46 46 ALA N N 15 121.271 0.000 . 1 . . . . . 46 ALA N . 52353 1 83 . 1 . 1 47 47 LEU H H 1 8.358 0.000 . 1 . . . . . 47 LEU H . 52353 1 84 . 1 . 1 47 47 LEU N N 15 120.399 0.000 . 1 . . . . . 47 LEU N . 52353 1 85 . 1 . 1 48 48 GLU H H 1 8.755 0.000 . 1 . . . . . 48 GLU H . 52353 1 86 . 1 . 1 48 48 GLU N N 15 120.021 0.000 . 1 . . . . . 48 GLU N . 52353 1 87 . 1 . 1 49 49 GLU H H 1 7.878 0.000 . 1 . . . . . 49 GLU H . 52353 1 88 . 1 . 1 49 49 GLU N N 15 116.993 0.000 . 1 . . . . . 49 GLU N . 52353 1 89 . 1 . 1 50 50 GLU H H 1 7.955 0.000 . 1 . . . . . 50 GLU H . 52353 1 90 . 1 . 1 50 50 GLU N N 15 119.125 0.000 . 1 . . . . . 50 GLU N . 52353 1 91 . 1 . 1 51 51 PHE H H 1 7.785 0.000 . 1 . . . . . 51 PHE H . 52353 1 92 . 1 . 1 51 51 PHE N N 15 111.496 0.000 . 1 . . . . . 51 PHE N . 52353 1 93 . 1 . 1 52 52 ASP H H 1 7.887 0.000 . 1 . . . . . 52 ASP H . 52353 1 94 . 1 . 1 52 52 ASP N N 15 122.228 0.000 . 1 . . . . . 52 ASP N . 52353 1 95 . 1 . 1 53 53 THR H H 1 8.022 0.000 . 1 . . . . . 53 THR H . 52353 1 96 . 1 . 1 53 53 THR N N 15 112.136 0.000 . 1 . . . . . 53 THR N . 52353 1 97 . 1 . 1 54 54 GLU H H 1 8.117 0.000 . 1 . . . . . 54 GLU H . 52353 1 98 . 1 . 1 54 54 GLU N N 15 122.252 0.000 . 1 . . . . . 54 GLU N . 52353 1 99 . 1 . 1 58 58 GLU H H 1 9.246 0.000 . 1 . . . . . 58 GLU H . 52353 1 100 . 1 . 1 58 58 GLU N N 15 116.084 0.000 . 1 . . . . . 58 GLU N . 52353 1 101 . 1 . 1 59 59 GLU H H 1 7.217 0.000 . 1 . . . . . 59 GLU H . 52353 1 102 . 1 . 1 59 59 GLU N N 15 115.998 0.000 . 1 . . . . . 59 GLU N . 52353 1 103 . 1 . 1 60 60 ALA H H 1 8.104 0.000 . 1 . . . . . 60 ALA H . 52353 1 104 . 1 . 1 60 60 ALA N N 15 122.839 0.000 . 1 . . . . . 60 ALA N . 52353 1 105 . 1 . 1 61 61 GLU H H 1 7.527 0.000 . 1 . . . . . 61 GLU H . 52353 1 106 . 1 . 1 61 61 GLU N N 15 111.648 0.000 . 1 . . . . . 61 GLU N . 52353 1 107 . 1 . 1 62 62 LYS H H 1 7.041 0.000 . 1 . . . . . 62 LYS H . 52353 1 108 . 1 . 1 62 62 LYS N N 15 114.254 0.000 . 1 . . . . . 62 LYS N . 52353 1 109 . 1 . 1 63 63 ILE H H 1 7.646 0.000 . 1 . . . . . 63 ILE H . 52353 1 110 . 1 . 1 63 63 ILE N N 15 122.948 0.000 . 1 . . . . . 63 ILE N . 52353 1 111 . 1 . 1 65 65 THR H H 1 7.258 0.000 . 1 . . . . . 65 THR H . 52353 1 112 . 1 . 1 65 65 THR N N 15 110.082 0.000 . 1 . . . . . 65 THR N . 52353 1 113 . 1 . 1 66 66 VAL H H 1 7.960 0.000 . 1 . . . . . 66 VAL H . 52353 1 114 . 1 . 1 66 66 VAL N N 15 121.359 0.000 . 1 . . . . . 66 VAL N . 52353 1 115 . 1 . 1 67 67 GLN H H 1 8.714 0.000 . 1 . . . . . 67 GLN H . 52353 1 116 . 1 . 1 67 67 GLN N N 15 117.958 0.000 . 1 . . . . . 67 GLN N . 52353 1 117 . 1 . 1 68 68 ALA H H 1 7.770 0.000 . 1 . . . . . 68 ALA H . 52353 1 118 . 1 . 1 68 68 ALA N N 15 119.344 0.000 . 1 . . . . . 68 ALA N . 52353 1 119 . 1 . 1 69 69 ALA H H 1 7.956 0.000 . 1 . . . . . 69 ALA H . 52353 1 120 . 1 . 1 69 69 ALA N N 15 122.867 0.000 . 1 . . . . . 69 ALA N . 52353 1 121 . 1 . 1 70 70 ILE H H 1 8.126 0.000 . 1 . . . . . 70 ILE H . 52353 1 122 . 1 . 1 70 70 ILE N N 15 119.148 0.000 . 1 . . . . . 70 ILE N . 52353 1 123 . 1 . 1 71 71 ASP H H 1 9.102 0.000 . 1 . . . . . 71 ASP H . 52353 1 124 . 1 . 1 71 71 ASP N N 15 119.197 0.000 . 1 . . . . . 71 ASP N . 52353 1 125 . 1 . 1 72 72 TYR H H 1 8.164 0.000 . 1 . . . . . 72 TYR H . 52353 1 126 . 1 . 1 72 72 TYR N N 15 121.753 0.000 . 1 . . . . . 72 TYR N . 52353 1 127 . 1 . 1 73 73 ILE H H 1 8.140 0.000 . 1 . . . . . 73 ILE H . 52353 1 128 . 1 . 1 73 73 ILE N N 15 120.963 0.000 . 1 . . . . . 73 ILE N . 52353 1 129 . 1 . 1 74 74 ASN H H 1 8.833 0.000 . 1 . . . . . 74 ASN H . 52353 1 130 . 1 . 1 74 74 ASN N N 15 118.227 0.000 . 1 . . . . . 74 ASN N . 52353 1 131 . 1 . 1 75 75 GLY H H 1 7.842 0.000 . 1 . . . . . 75 GLY H . 52353 1 132 . 1 . 1 75 75 GLY N N 15 105.067 0.000 . 1 . . . . . 75 GLY N . 52353 1 133 . 1 . 1 76 76 HIS H H 1 7.665 0.000 . 1 . . . . . 76 HIS H . 52353 1 134 . 1 . 1 76 76 HIS N N 15 118.657 0.000 . 1 . . . . . 76 HIS N . 52353 1 135 . 1 . 1 77 77 GLN H H 1 7.949 0.000 . 1 . . . . . 77 GLN H . 52353 1 136 . 1 . 1 77 77 GLN N N 15 119.622 0.000 . 1 . . . . . 77 GLN N . 52353 1 137 . 1 . 1 78 78 ALA H H 1 8.287 0.000 . 1 . . . . . 78 ALA H . 52353 1 138 . 1 . 1 78 78 ALA N N 15 124.010 0.000 . 1 . . . . . 78 ALA N . 52353 1 139 . 1 . 1 79 79 LEU H H 1 7.979 0.000 . 1 . . . . . 79 LEU H . 52353 1 140 . 1 . 1 79 79 LEU N N 15 120.672 0.000 . 1 . . . . . 79 LEU N . 52353 1 141 . 1 . 1 80 80 GLU H H 1 8.269 0.000 . 1 . . . . . 80 GLU H . 52353 1 142 . 1 . 1 80 80 GLU N N 15 120.443 0.000 . 1 . . . . . 80 GLU N . 52353 1 143 . 1 . 1 81 81 HIS H H 1 8.380 0.000 . 1 . . . . . 81 HIS H . 52353 1 144 . 1 . 1 81 81 HIS N N 15 120.270 0.000 . 1 . . . . . 81 HIS N . 52353 1 stop_ save_