################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6304 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 6304 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 5 5 SER H H 1 8.463 0.02 . 1 . . . . . . . . 6304 1 2 . 1 1 5 5 SER N N 15 117.042 0.1 . 1 . . . . . . . . 6304 1 3 . 1 1 6 6 ASP H H 1 8.474 0.02 . 1 . . . . . . . . 6304 1 4 . 1 1 6 6 ASP N N 15 122.335 0.1 . 1 . . . . . . . . 6304 1 5 . 1 1 7 7 GLN H H 1 8.255 0.02 . 1 . . . . . . . . 6304 1 6 . 1 1 7 7 GLN N N 15 119.711 0.1 . 1 . . . . . . . . 6304 1 7 . 1 1 8 8 GLU H H 1 8.282 0.02 . 1 . . . . . . . . 6304 1 8 . 1 1 8 8 GLU N N 15 121.577 0.1 . 1 . . . . . . . . 6304 1 9 . 1 1 9 9 ALA H H 1 8.282 0.02 . 1 . . . . . . . . 6304 1 10 . 1 1 9 9 ALA N N 15 125.409 0.1 . 1 . . . . . . . . 6304 1 11 . 1 1 10 10 LYS H H 1 8.323 0.02 . 1 . . . . . . . . 6304 1 12 . 1 1 10 10 LYS N N 15 122.365 0.1 . 1 . . . . . . . . 6304 1 13 . 1 1 12 12 SER H H 1 8.611 0.02 . 1 . . . . . . . . 6304 1 14 . 1 1 12 12 SER N N 15 116.956 0.1 . 1 . . . . . . . . 6304 1 15 . 1 1 13 13 THR H H 1 8.263 0.02 . 1 . . . . . . . . 6304 1 16 . 1 1 13 13 THR N N 15 115.914 0.1 . 1 . . . . . . . . 6304 1 17 . 1 1 14 14 GLU H H 1 8.379 0.02 . 1 . . . . . . . . 6304 1 18 . 1 1 14 14 GLU N N 15 123.107 0.1 . 1 . . . . . . . . 6304 1 19 . 1 1 15 15 ASP H H 1 8.428 0.02 . 1 . . . . . . . . 6304 1 20 . 1 1 15 15 ASP N N 15 122.263 0.1 . 1 . . . . . . . . 6304 1 21 . 1 1 16 16 LEU H H 1 8.411 0.02 . 1 . . . . . . . . 6304 1 22 . 1 1 16 16 LEU N N 15 123.781 0.1 . 1 . . . . . . . . 6304 1 23 . 1 1 17 17 GLY H H 1 8.474 0.02 . 1 . . . . . . . . 6304 1 24 . 1 1 17 17 GLY N N 15 108.979 0.1 . 1 . . . . . . . . 6304 1 25 . 1 1 18 18 ASP H H 1 8.223 0.02 . 1 . . . . . . . . 6304 1 26 . 1 1 18 18 ASP N N 15 120.494 0.1 . 1 . . . . . . . . 6304 1 27 . 1 1 19 19 LYS H H 1 8.448 0.02 . 1 . . . . . . . . 6304 1 28 . 1 1 19 19 LYS N N 15 122.135 0.1 . 1 . . . . . . . . 6304 1 29 . 1 1 20 20 LYS H H 1 8.362 0.02 . 1 . . . . . . . . 6304 1 30 . 1 1 20 20 LYS N N 15 122.148 0.1 . 1 . . . . . . . . 6304 1 31 . 1 1 21 21 GLU H H 1 8.509 0.02 . 1 . . . . . . . . 6304 1 32 . 1 1 21 21 GLU N N 15 121.949 0.1 . 1 . . . . . . . . 6304 1 33 . 1 1 22 22 GLY H H 1 8.468 0.02 . 1 . . . . . . . . 6304 1 34 . 1 1 22 22 GLY N N 15 109.737 0.1 . 1 . . . . . . . . 6304 1 35 . 1 1 23 23 GLU H H 1 8.317 0.02 . 1 . . . . . . . . 6304 1 36 . 1 1 23 23 GLU N N 15 121.365 0.1 . 1 . . . . . . . . 6304 1 37 . 1 1 24 24 TYR H H 1 8.383 0.02 . 1 . . . . . . . . 6304 1 38 . 1 1 24 24 TYR N N 15 119.393 0.1 . 1 . . . . . . . . 6304 1 39 . 1 1 25 25 ILE H H 1 9.175 0.02 . 1 . . . . . . . . 6304 1 40 . 1 1 25 25 ILE N N 15 116.765 0.1 . 1 . . . . . . . . 6304 1 41 . 1 1 26 26 LYS H H 1 8.634 0.02 . 1 . . . . . . . . 6304 1 42 . 1 1 26 26 LYS N N 15 124.403 0.1 . 1 . . . . . . . . 6304 1 43 . 1 1 27 27 LEU H H 1 8.953 0.02 . 1 . . . . . . . . 6304 1 44 . 1 1 27 27 LEU N N 15 124.192 0.1 . 1 . . . . . . . . 6304 1 45 . 1 1 28 28 LYS H H 1 8.643 0.02 . 1 . . . . . . . . 6304 1 46 . 1 1 28 28 LYS N N 15 120.731 0.1 . 1 . . . . . . . . 6304 1 47 . 1 1 29 29 VAL H H 1 9.123 0.02 . 1 . . . . . . . . 6304 1 48 . 1 1 29 29 VAL N N 15 124.16 0.1 . 1 . . . . . . . . 6304 1 49 . 1 1 30 30 ILE H H 1 9.085 0.02 . 1 . . . . . . . . 6304 1 50 . 1 1 30 30 ILE N N 15 128.351 0.1 . 1 . . . . . . . . 6304 1 51 . 1 1 31 31 GLY H H 1 8.495 0.02 . 1 . . . . . . . . 6304 1 52 . 1 1 31 31 GLY N N 15 113.374 0.1 . 1 . . . . . . . . 6304 1 53 . 1 1 32 32 GLN H H 1 8.768 0.02 . 1 . . . . . . . . 6304 1 54 . 1 1 32 32 GLN N N 15 120.547 0.1 . 1 . . . . . . . . 6304 1 55 . 1 1 33 33 ASP H H 1 8.354 0.02 . 1 . . . . . . . . 6304 1 56 . 1 1 33 33 ASP N N 15 118.411 0.1 . 1 . . . . . . . . 6304 1 57 . 1 1 34 34 SER H H 1 8.018 0.02 . 1 . . . . . . . . 6304 1 58 . 1 1 34 34 SER N N 15 111.168 0.1 . 1 . . . . . . . . 6304 1 59 . 1 1 35 35 SER H H 1 8.103 0.02 . 1 . . . . . . . . 6304 1 60 . 1 1 35 35 SER N N 15 117.554 0.1 . 1 . . . . . . . . 6304 1 61 . 1 1 36 36 GLU H H 1 8.626 0.02 . 1 . . . . . . . . 6304 1 62 . 1 1 36 36 GLU N N 15 121.813 0.1 . 1 . . . . . . . . 6304 1 63 . 1 1 37 37 ILE H H 1 8.832 0.02 . 1 . . . . . . . . 6304 1 64 . 1 1 37 37 ILE N N 15 125.094 0.1 . 1 . . . . . . . . 6304 1 65 . 1 1 38 38 HIS H H 1 8.7 0.02 . 1 . . . . . . . . 6304 1 66 . 1 1 38 38 HIS N N 15 125.705 0.1 . 1 . . . . . . . . 6304 1 67 . 1 1 39 39 PHE H H 1 9.121 0.02 . 1 . . . . . . . . 6304 1 68 . 1 1 39 39 PHE N N 15 120.04 0.1 . 1 . . . . . . . . 6304 1 69 . 1 1 40 40 LYS H H 1 8.793 0.02 . 1 . . . . . . . . 6304 1 70 . 1 1 40 40 LYS N N 15 123.822 0.1 . 1 . . . . . . . . 6304 1 71 . 1 1 41 41 VAL H H 1 9.156 0.02 . 1 . . . . . . . . 6304 1 72 . 1 1 41 41 VAL N N 15 119.736 0.1 . 1 . . . . . . . . 6304 1 73 . 1 1 42 42 LYS H H 1 8.63 0.02 . 1 . . . . . . . . 6304 1 74 . 1 1 42 42 LYS N N 15 122.371 0.1 . 1 . . . . . . . . 6304 1 75 . 1 1 43 43 MET H H 1 8.586 0.02 . 1 . . . . . . . . 6304 1 76 . 1 1 43 43 MET N N 15 120.03 0.1 . 1 . . . . . . . . 6304 1 77 . 1 1 44 44 THR H H 1 6.998 0.02 . 1 . . . . . . . . 6304 1 78 . 1 1 44 44 THR N N 15 100.178 0.1 . 1 . . . . . . . . 6304 1 79 . 1 1 45 45 THR H H 1 7.202 0.02 . 1 . . . . . . . . 6304 1 80 . 1 1 45 45 THR N N 15 120.652 0.1 . 1 . . . . . . . . 6304 1 81 . 1 1 46 46 HIS H H 1 8.819 0.02 . 1 . . . . . . . . 6304 1 82 . 1 1 46 46 HIS N N 15 126.371 0.1 . 1 . . . . . . . . 6304 1 83 . 1 1 47 47 LEU H H 1 9.365 0.02 . 1 . . . . . . . . 6304 1 84 . 1 1 47 47 LEU N N 15 124.831 0.1 . 1 . . . . . . . . 6304 1 85 . 1 1 48 48 LYS H H 1 8.553 0.02 . 1 . . . . . . . . 6304 1 86 . 1 1 48 48 LYS N N 15 121.459 0.1 . 1 . . . . . . . . 6304 1 87 . 1 1 49 49 LYS H H 1 7.521 0.02 . 1 . . . . . . . . 6304 1 88 . 1 1 49 49 LYS N N 15 114.079 0.1 . 1 . . . . . . . . 6304 1 89 . 1 1 50 50 LEU H H 1 6.755 0.02 . 1 . . . . . . . . 6304 1 90 . 1 1 50 50 LEU N N 15 121.972 0.1 . 1 . . . . . . . . 6304 1 91 . 1 1 51 51 LYS H H 1 7.575 0.02 . 1 . . . . . . . . 6304 1 92 . 1 1 51 51 LYS N N 15 118.305 0.1 . 1 . . . . . . . . 6304 1 93 . 1 1 52 52 GLU H H 1 8.515 0.02 . 1 . . . . . . . . 6304 1 94 . 1 1 52 52 GLU N N 15 118.16 0.1 . 1 . . . . . . . . 6304 1 95 . 1 1 53 53 SER H H 1 7.983 0.02 . 1 . . . . . . . . 6304 1 96 . 1 1 53 53 SER N N 15 115.728 0.1 . 1 . . . . . . . . 6304 1 97 . 1 1 54 54 TYR H H 1 8.856 0.02 . 1 . . . . . . . . 6304 1 98 . 1 1 54 54 TYR N N 15 122.731 0.1 . 1 . . . . . . . . 6304 1 99 . 1 1 55 55 CYS H H 1 8.688 0.02 . 1 . . . . . . . . 6304 1 100 . 1 1 55 55 CYS N N 15 117.468 0.1 . 1 . . . . . . . . 6304 1 101 . 1 1 56 56 GLN H H 1 8.339 0.02 . 1 . . . . . . . . 6304 1 102 . 1 1 56 56 GLN N N 15 119.252 0.1 . 1 . . . . . . . . 6304 1 103 . 1 1 57 57 ARG H H 1 8.028 0.02 . 1 . . . . . . . . 6304 1 104 . 1 1 57 57 ARG N N 15 120.21 0.1 . 1 . . . . . . . . 6304 1 105 . 1 1 58 58 GLN H H 1 7.823 0.02 . 1 . . . . . . . . 6304 1 106 . 1 1 58 58 GLN N N 15 114.213 0.1 . 1 . . . . . . . . 6304 1 107 . 1 1 59 59 GLY H H 1 7.947 0.02 . 1 . . . . . . . . 6304 1 108 . 1 1 59 59 GLY N N 15 109.817 0.1 . 1 . . . . . . . . 6304 1 109 . 1 1 60 60 VAL H H 1 7.668 0.02 . 1 . . . . . . . . 6304 1 110 . 1 1 60 60 VAL N N 15 112.076 0.1 . 1 . . . . . . . . 6304 1 111 . 1 1 62 62 MET H H 1 9.015 0.02 . 1 . . . . . . . . 6304 1 112 . 1 1 62 62 MET N N 15 124.568 0.1 . 1 . . . . . . . . 6304 1 113 . 1 1 63 63 ASN H H 1 8.439 0.02 . 1 . . . . . . . . 6304 1 114 . 1 1 63 63 ASN N N 15 113.252 0.1 . 1 . . . . . . . . 6304 1 115 . 1 1 64 64 SER H H 1 7.946 0.02 . 1 . . . . . . . . 6304 1 116 . 1 1 64 64 SER N N 15 113.147 0.1 . 1 . . . . . . . . 6304 1 117 . 1 1 65 65 LEU H H 1 7.28 0.02 . 1 . . . . . . . . 6304 1 118 . 1 1 65 65 LEU N N 15 121.012 0.1 . 1 . . . . . . . . 6304 1 119 . 1 1 66 66 ARG H H 1 9.011 0.02 . 1 . . . . . . . . 6304 1 120 . 1 1 66 66 ARG N N 15 120.207 0.1 . 1 . . . . . . . . 6304 1 121 . 1 1 67 67 PHE H H 1 8.937 0.02 . 1 . . . . . . . . 6304 1 122 . 1 1 67 67 PHE N N 15 122.595 0.1 . 1 . . . . . . . . 6304 1 123 . 1 1 68 68 LEU H H 1 9.755 0.02 . 1 . . . . . . . . 6304 1 124 . 1 1 68 68 LEU N N 15 124.274 0.1 . 1 . . . . . . . . 6304 1 125 . 1 1 69 69 PHE H H 1 8.978 0.02 . 1 . . . . . . . . 6304 1 126 . 1 1 69 69 PHE N N 15 119.456 0.1 . 1 . . . . . . . . 6304 1 127 . 1 1 70 70 GLU H H 1 9.388 0.02 . 1 . . . . . . . . 6304 1 128 . 1 1 70 70 GLU N N 15 129.292 0.1 . 1 . . . . . . . . 6304 1 129 . 1 1 71 71 GLY H H 1 8.878 0.02 . 1 . . . . . . . . 6304 1 130 . 1 1 71 71 GLY N N 15 103.2 0.1 . 1 . . . . . . . . 6304 1 131 . 1 1 72 72 GLN H H 1 8.005 0.02 . 1 . . . . . . . . 6304 1 132 . 1 1 72 72 GLN N N 15 120.758 0.1 . 1 . . . . . . . . 6304 1 133 . 1 1 73 73 ARG H H 1 8.688 0.02 . 1 . . . . . . . . 6304 1 134 . 1 1 73 73 ARG N N 15 124.491 0.1 . 1 . . . . . . . . 6304 1 135 . 1 1 74 74 ILE H H 1 9.038 0.02 . 1 . . . . . . . . 6304 1 136 . 1 1 74 74 ILE N N 15 126.999 0.1 . 1 . . . . . . . . 6304 1 137 . 1 1 75 75 ALA H H 1 10.936 0.02 . 1 . . . . . . . . 6304 1 138 . 1 1 75 75 ALA N N 15 139.516 0.1 . 1 . . . . . . . . 6304 1 139 . 1 1 76 76 ASP H H 1 8.784 0.02 . 1 . . . . . . . . 6304 1 140 . 1 1 76 76 ASP N N 15 120.55 0.1 . 1 . . . . . . . . 6304 1 141 . 1 1 77 77 ASN H H 1 7.749 0.02 . 1 . . . . . . . . 6304 1 142 . 1 1 77 77 ASN N N 15 109.577 0.1 . 1 . . . . . . . . 6304 1 143 . 1 1 78 78 HIS H H 1 7.165 0.02 . 1 . . . . . . . . 6304 1 144 . 1 1 78 78 HIS N N 15 119.873 0.1 . 1 . . . . . . . . 6304 1 145 . 1 1 79 79 THR H H 1 7.326 0.02 . 1 . . . . . . . . 6304 1 146 . 1 1 79 79 THR N N 15 108.375 0.1 . 1 . . . . . . . . 6304 1 147 . 1 1 81 81 LYS H H 1 8.095 0.02 . 1 . . . . . . . . 6304 1 148 . 1 1 81 81 LYS N N 15 115.393 0.1 . 1 . . . . . . . . 6304 1 149 . 1 1 82 82 GLU H H 1 7.986 0.02 . 1 . . . . . . . . 6304 1 150 . 1 1 82 82 GLU N N 15 120.843 0.1 . 1 . . . . . . . . 6304 1 151 . 1 1 83 83 LEU H H 1 7.501 0.02 . 1 . . . . . . . . 6304 1 152 . 1 1 83 83 LEU N N 15 115.17 0.1 . 1 . . . . . . . . 6304 1 153 . 1 1 84 84 GLY H H 1 7.664 0.02 . 1 . . . . . . . . 6304 1 154 . 1 1 84 84 GLY N N 15 108.097 0.1 . 1 . . . . . . . . 6304 1 155 . 1 1 85 85 MET H H 1 7.643 0.02 . 1 . . . . . . . . 6304 1 156 . 1 1 85 85 MET N N 15 117.757 0.1 . 1 . . . . . . . . 6304 1 157 . 1 1 86 86 GLU H H 1 9.328 0.02 . 1 . . . . . . . . 6304 1 158 . 1 1 86 86 GLU N N 15 121.122 0.1 . 1 . . . . . . . . 6304 1 159 . 1 1 87 87 GLU H H 1 8.297 0.02 . 1 . . . . . . . . 6304 1 160 . 1 1 87 87 GLU N N 15 119.933 0.1 . 1 . . . . . . . . 6304 1 161 . 1 1 88 88 GLU H H 1 9.375 0.02 . 1 . . . . . . . . 6304 1 162 . 1 1 88 88 GLU N N 15 119.007 0.1 . 1 . . . . . . . . 6304 1 163 . 1 1 89 89 ASP H H 1 8.17 0.02 . 1 . . . . . . . . 6304 1 164 . 1 1 89 89 ASP N N 15 120.344 0.1 . 1 . . . . . . . . 6304 1 165 . 1 1 90 90 VAL H H 1 8.21 0.02 . 1 . . . . . . . . 6304 1 166 . 1 1 90 90 VAL N N 15 116.732 0.1 . 1 . . . . . . . . 6304 1 167 . 1 1 91 91 ILE H H 1 9.174 0.02 . 1 . . . . . . . . 6304 1 168 . 1 1 91 91 ILE N N 15 127.39 0.1 . 1 . . . . . . . . 6304 1 169 . 1 1 92 92 GLU H H 1 8.874 0.02 . 1 . . . . . . . . 6304 1 170 . 1 1 92 92 GLU N N 15 125.904 0.1 . 1 . . . . . . . . 6304 1 171 . 1 1 93 93 VAL H H 1 7.789 0.02 . 1 . . . . . . . . 6304 1 172 . 1 1 93 93 VAL N N 15 119.803 0.1 . 1 . . . . . . . . 6304 1 173 . 1 1 94 94 TYR H H 1 8.551 0.02 . 1 . . . . . . . . 6304 1 174 . 1 1 94 94 TYR N N 15 124.285 0.1 . 1 . . . . . . . . 6304 1 175 . 1 1 95 95 GLN H H 1 8.736 0.02 . 1 . . . . . . . . 6304 1 176 . 1 1 95 95 GLN N N 15 120.841 0.1 . 1 . . . . . . . . 6304 1 177 . 1 1 96 96 GLU H H 1 8.438 0.02 . 1 . . . . . . . . 6304 1 178 . 1 1 96 96 GLU N N 15 125.202 0.1 . 1 . . . . . . . . 6304 1 179 . 1 1 97 97 GLN H H 1 8.797 0.02 . 1 . . . . . . . . 6304 1 180 . 1 1 97 97 GLN N N 15 122.979 0.1 . 1 . . . . . . . . 6304 1 181 . 1 1 98 98 THR H H 1 8.409 0.02 . 1 . . . . . . . . 6304 1 182 . 1 1 98 98 THR N N 15 116.157 0.1 . 1 . . . . . . . . 6304 1 183 . 1 1 99 99 GLY H H 1 8.522 0.02 . 1 . . . . . . . . 6304 1 184 . 1 1 99 99 GLY N N 15 111.917 0.1 . 1 . . . . . . . . 6304 1 185 . 1 1 100 100 GLY H H 1 8.043 0.02 . 1 . . . . . . . . 6304 1 186 . 1 1 100 100 GLY N N 15 115.428 0.1 . 1 . . . . . . . . 6304 1 stop_ save_