################################### # 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 53249 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'IC-2C 1-96' _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' . . . 53249 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 . . 53249 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 3 3 ASP H H 1 8.678 . . . . . . . . 3 D HN . 53249 1 2 . 1 . 1 3 3 ASP N N 15 123.229 . . . . . . . . 3 D N . 53249 1 3 . 1 . 1 4 4 LYS H H 1 8.574 . . . . . . . . 4 K HN . 53249 1 4 . 1 . 1 4 4 LYS N N 15 122.271 . . . . . . . . 4 K N . 53249 1 5 . 1 . 1 5 5 SER H H 1 8.485 . . . . . . . . 5 S HN . 53249 1 6 . 1 . 1 5 5 SER N N 15 117.345 . . . . . . . . 5 S N . 53249 1 7 . 1 . 1 6 6 GLU H H 1 8.595 . . . . . . . . 6 E HN . 53249 1 8 . 1 . 1 6 6 GLU N N 15 124.367 . . . . . . . . 6 E N . 53249 1 9 . 1 . 1 7 7 LEU H H 1 8.119 . . . . . . . . 7 L HN . 53249 1 10 . 1 . 1 7 7 LEU N N 15 121.968 . . . . . . . . 7 L N . 53249 1 11 . 1 . 1 8 8 LYS H H 1 8.096 . . . . . . . . 8 K HN . 53249 1 12 . 1 . 1 8 8 LYS N N 15 120.302 . . . . . . . . 8 K N . 53249 1 13 . 1 . 1 9 9 ALA H H 1 8.149 . . . . . . . . 9 A HN . 53249 1 14 . 1 . 1 9 9 ALA N N 15 122.096 . . . . . . . . 9 A N . 53249 1 15 . 1 . 1 10 10 GLU H H 1 8.224 . . . . . . . . 10 E HN . 53249 1 16 . 1 . 1 10 10 GLU N N 15 120.015 . . . . . . . . 10 E N . 53249 1 17 . 1 . 1 11 11 LEU H H 1 8.169 . . . . . . . . 11 L HN . 53249 1 18 . 1 . 1 11 11 LEU N N 15 121.203 . . . . . . . . 11 L N . 53249 1 19 . 1 . 1 12 12 GLU H H 1 8.123 . . . . . . . . 12 E HN . 53249 1 20 . 1 . 1 12 12 GLU N N 15 119.838 . . . . . . . . 12 E N . 53249 1 21 . 1 . 1 13 13 ARG H H 1 8.142 . . . . . . . . 13 R HN . 53249 1 22 . 1 . 1 13 13 ARG N N 15 120.743 . . . . . . . . 13 R N . 53249 1 23 . 1 . 1 14 14 LYS H H 1 8.232 . . . . . . . . 14 K HN . 53249 1 24 . 1 . 1 14 14 LYS N N 15 120.737 . . . . . . . . 14 K N . 53249 1 25 . 1 . 1 15 15 LYS H H 1 8.090 . . . . . . . . 15 K HN . 53249 1 26 . 1 . 1 15 15 LYS N N 15 120.151 . . . . . . . . 15 K N . 53249 1 27 . 1 . 1 16 16 GLN H H 1 8.291 . . . . . . . . 16 Q HN . 53249 1 28 . 1 . 1 16 16 GLN N N 15 119.971 . . . . . . . . 16 Q N . 53249 1 29 . 1 . 1 17 17 ARG H H 1 8.216 . . . . . . . . 17 R HN . 53249 1 30 . 1 . 1 17 17 ARG N N 15 121.397 . . . . . . . . 17 R N . 53249 1 31 . 1 . 1 18 18 LEU H H 1 8.121 . . . . . . . . 18 L HN . 53249 1 32 . 1 . 1 18 18 LEU N N 15 119.350 . . . . . . . . 18 L N . 53249 1 33 . 1 . 1 19 19 ALA H H 1 7.984 . . . . . . . . 19 A HN . 53249 1 34 . 1 . 1 19 19 ALA N N 15 122.169 . . . . . . . . 19 A N . 53249 1 35 . 1 . 1 20 20 GLN H H 1 8.120 . . . . . . . . 20 Q HN . 53249 1 36 . 1 . 1 20 20 GLN N N 15 119.780 . . . . . . . . 20 Q N . 53249 1 37 . 1 . 1 21 21 ILE H H 1 8.172 . . . . . . . . 21 I HN . 53249 1 38 . 1 . 1 21 21 ILE N N 15 121.218 . . . . . . . . 21 I N . 53249 1 39 . 1 . 1 22 22 ARG H H 1 8.053 . . . . . . . . 22 R HN . 53249 1 40 . 1 . 1 22 22 ARG N N 15 120.905 . . . . . . . . 22 R N . 53249 1 41 . 1 . 1 23 23 GLU H H 1 8.279 . . . . . . . . 23 E HN . 53249 1 42 . 1 . 1 23 23 GLU N N 15 120.432 . . . . . . . . 23 E N . 53249 1 43 . 1 . 1 24 24 GLU H H 1 8.333 . . . . . . . . 24 E HN . 53249 1 44 . 1 . 1 24 24 GLU N N 15 121.415 . . . . . . . . 24 E N . 53249 1 45 . 1 . 1 25 25 LYS H H 1 8.203 . . . . . . . . 25 K HN . 53249 1 46 . 1 . 1 25 25 LYS N N 15 120.295 . . . . . . . . 25 K N . 53249 1 47 . 1 . 1 26 26 LYS H H 1 7.945 . . . . . . . . 26 K HN . 53249 1 48 . 1 . 1 26 26 LYS N N 15 120.570 . . . . . . . . 26 K N . 53249 1 49 . 1 . 1 27 27 ARG H H 1 8.245 . . . . . . . . 27 R HN . 53249 1 50 . 1 . 1 27 27 ARG N N 15 120.224 . . . . . . . . 27 R N . 53249 1 51 . 1 . 1 28 28 LYS H H 1 8.259 . . . . . . . . 28 K HN . 53249 1 52 . 1 . 1 28 28 LYS N N 15 119.715 . . . . . . . . 28 K N . 53249 1 53 . 1 . 1 29 29 GLU H H 1 8.127 . . . . . . . . 29 E HN . 53249 1 54 . 1 . 1 29 29 GLU N N 15 121.014 . . . . . . . . 29 E N . 53249 1 55 . 1 . 1 30 30 GLU H H 1 8.311 . . . . . . . . 30 E HN . 53249 1 56 . 1 . 1 30 30 GLU N N 15 120.327 . . . . . . . . 30 E N . 53249 1 57 . 1 . 1 31 31 GLU H H 1 8.250 . . . . . . . . 31 E HN . 53249 1 58 . 1 . 1 31 31 GLU N N 15 120.290 . . . . . . . . 31 E N . 53249 1 59 . 1 . 1 32 32 ARG H H 1 8.047 . . . . . . . . 32 R HN . 53249 1 60 . 1 . 1 32 32 ARG N N 15 120.901 . . . . . . . . 32 R N . 53249 1 61 . 1 . 1 33 33 LYS H H 1 8.113 . . . . . . . . 33 K HN . 53249 1 62 . 1 . 1 33 33 LYS N N 15 119.776 . . . . . . . . 33 K N . 53249 1 63 . 1 . 1 34 34 LYS H H 1 8.008 . . . . . . . . 34 K HN . 53249 1 64 . 1 . 1 34 34 LYS N N 15 120.921 . . . . . . . . 34 K N . 53249 1 65 . 1 . 1 35 35 LYS H H 1 8.007 . . . . . . . . 35 K HN . 53249 1 66 . 1 . 1 35 35 LYS N N 15 119.986 . . . . . . . . 35 K N . 53249 1 67 . 1 . 1 36 36 GLU H H 1 8.222 . . . . . . . . 36 E HN . 53249 1 68 . 1 . 1 36 36 GLU N N 15 120.047 . . . . . . . . 36 E N . 53249 1 69 . 1 . 1 37 37 THR H H 1 8.220 . . . . . . . . 37 T HN . 53249 1 70 . 1 . 1 37 37 THR N N 15 115.148 . . . . . . . . 37 T N . 53249 1 71 . 1 . 1 38 38 ASP H H 1 8.463 . . . . . . . . 38 D HN . 53249 1 72 . 1 . 1 38 38 ASP N N 15 123.151 . . . . . . . . 38 D N . 53249 1 73 . 1 . 1 39 39 GLN H H 1 8.256 . . . . . . . . 39 Q HN . 53249 1 74 . 1 . 1 39 39 GLN N N 15 120.339 . . . . . . . . 39 Q N . 53249 1 75 . 1 . 1 40 40 LYS H H 1 8.215 . . . . . . . . 40 K HN . 53249 1 76 . 1 . 1 40 40 LYS N N 15 121.650 . . . . . . . . 40 K N . 53249 1 77 . 1 . 1 41 41 LYS H H 1 8.227 . . . . . . . . 41 K HN . 53249 1 78 . 1 . 1 41 41 LYS N N 15 122.235 . . . . . . . . 41 K N . 53249 1 79 . 1 . 1 42 42 GLU H H 1 8.397 . . . . . . . . 42 E HN . 53249 1 80 . 1 . 1 42 42 GLU N N 15 121.783 . . . . . . . . 42 E N . 53249 1 81 . 1 . 1 43 43 ALA H H 1 8.318 . . . . . . . . 43 A HN . 53249 1 82 . 1 . 1 43 43 ALA N N 15 124.809 . . . . . . . . 43 A N . 53249 1 83 . 1 . 1 44 44 ALA H H 1 8.253 . . . . . . . . 44 A HN . 53249 1 84 . 1 . 1 44 44 ALA N N 15 123.393 . . . . . . . . 44 A N . 53249 1 85 . 1 . 1 45 45 VAL H H 1 8.171 . . . . . . . . 45 V HN . 53249 1 86 . 1 . 1 45 45 VAL N N 15 119.772 . . . . . . . . 45 V N . 53249 1 87 . 1 . 1 46 46 SER H H 1 8.474 . . . . . . . . 46 S HN . 53249 1 88 . 1 . 1 46 46 SER N N 15 119.981 . . . . . . . . 46 S N . 53249 1 89 . 1 . 1 47 47 VAL H H 1 8.335 . . . . . . . . 47 V HN . 53249 1 90 . 1 . 1 47 47 VAL N N 15 122.587 . . . . . . . . 47 V N . 53249 1 91 . 1 . 1 48 48 GLN H H 1 8.475 . . . . . . . . 48 Q HN . 53249 1 92 . 1 . 1 48 48 GLN N N 15 124.041 . . . . . . . . 48 Q N . 53249 1 93 . 1 . 1 49 49 GLU H H 1 8.550 . . . . . . . . 49 E HN . 53249 1 94 . 1 . 1 49 49 GLU N N 15 122.743 . . . . . . . . 49 E N . 53249 1 95 . 1 . 1 50 50 GLU H H 1 8.550 . . . . . . . . 50 E HN . 53249 1 96 . 1 . 1 50 50 GLU N N 15 122.743 . . . . . . . . 50 E N . 53249 1 97 . 1 . 1 51 51 SER H H 1 8.681 . . . . . . . . 51 S HN . 53249 1 98 . 1 . 1 51 51 SER N N 15 118.787 . . . . . . . . 51 S N . 53249 1 99 . 1 . 1 52 52 ASP H H 1 8.708 . . . . . . . . 52 D HN . 53249 1 100 . 1 . 1 52 52 ASP N N 15 122.873 . . . . . . . . 52 D N . 53249 1 101 . 1 . 1 53 53 LEU H H 1 8.191 . . . . . . . . 53 L HN . 53249 1 102 . 1 . 1 53 53 LEU N N 15 120.910 . . . . . . . . 53 L N . 53249 1 103 . 1 . 1 54 54 GLU H H 1 8.049 . . . . . . . . 54 E HN . 53249 1 104 . 1 . 1 54 54 GLU N N 15 120.881 . . . . . . . . 54 E N . 53249 1 105 . 1 . 1 55 55 LYS H H 1 8.216 . . . . . . . . 55 K HN . 53249 1 106 . 1 . 1 55 55 LYS N N 15 121.576 . . . . . . . . 55 K N . 53249 1 107 . 1 . 1 56 56 LYS H H 1 8.050 . . . . . . . . 56 K HN . 53249 1 108 . 1 . 1 56 56 LYS N N 15 118.607 . . . . . . . . 56 K N . 53249 1 109 . 1 . 1 57 57 ARG H H 1 8.157 . . . . . . . . 57 R HN . 53249 1 110 . 1 . 1 57 57 ARG N N 15 121.519 . . . . . . . . 57 R N . 53249 1 111 . 1 . 1 58 58 ARG H H 1 8.357 . . . . . . . . 58 R HN . 53249 1 112 . 1 . 1 58 58 ARG N N 15 120.326 . . . . . . . . 58 R N . 53249 1 113 . 1 . 1 59 59 GLU H H 1 8.412 . . . . . . . . 59 E HN . 53249 1 114 . 1 . 1 59 59 GLU N N 15 120.423 . . . . . . . . 59 E N . 53249 1 115 . 1 . 1 60 60 ALA H H 1 8.107 . . . . . . . . 60 A HN . 53249 1 116 . 1 . 1 60 60 ALA N N 15 122.907 . . . . . . . . 60 A N . 53249 1 117 . 1 . 1 61 61 GLU H H 1 8.215 . . . . . . . . 61 E HN . 53249 1 118 . 1 . 1 61 61 GLU N N 15 119.437 . . . . . . . . 61 E N . 53249 1 119 . 1 . 1 62 62 ALA H H 1 8.035 . . . . . . . . 62 A HN . 53249 1 120 . 1 . 1 62 62 ALA N N 15 122.205 . . . . . . . . 62 A N . 53249 1 121 . 1 . 1 63 63 LEU H H 1 7.824 . . . . . . . . 63 L HN . 53249 1 122 . 1 . 1 63 63 LEU N N 15 120.022 . . . . . . . . 63 L N . 53249 1 123 . 1 . 1 64 64 LEU H H 1 7.803 . . . . . . . . 64 L HN . 53249 1 124 . 1 . 1 64 64 LEU N N 15 120.294 . . . . . . . . 64 L N . 53249 1 125 . 1 . 1 65 65 GLN H H 1 8.118 . . . . . . . . 65 Q HN . 53249 1 126 . 1 . 1 65 65 GLN N N 15 118.433 . . . . . . . . 65 Q N . 53249 1 127 . 1 . 1 66 66 SER H H 1 8.175 . . . . . . . . 66 S HN . 53249 1 128 . 1 . 1 66 66 SER N N 15 115.736 . . . . . . . . 66 S N . 53249 1 129 . 1 . 1 67 67 MET H H 1 8.038 . . . . . . . . 67 M HN . 53249 1 130 . 1 . 1 67 67 MET N N 15 120.925 . . . . . . . . 67 M N . 53249 1 131 . 1 . 1 68 68 GLY H H 1 8.184 . . . . . . . . 68 G HN . 53249 1 132 . 1 . 1 68 68 GLY N N 15 108.690 . . . . . . . . 68 G N . 53249 1 133 . 1 . 1 69 69 LEU H H 1 8.075 . . . . . . . . 69 L HN . 53249 1 134 . 1 . 1 69 69 LEU N N 15 121.088 . . . . . . . . 69 L N . 53249 1 135 . 1 . 1 70 70 THR H H 1 8.282 . . . . . . . . 70 T HN . 53249 1 136 . 1 . 1 70 70 THR N N 15 114.484 . . . . . . . . 70 T N . 53249 1 137 . 1 . 1 71 71 THR H H 1 8.285 . . . . . . . . 71 T HN . 53249 1 138 . 1 . 1 71 71 THR N N 15 115.765 . . . . . . . . 71 T N . 53249 1 139 . 1 . 1 72 72 ASP H H 1 8.424 . . . . . . . . 72 D HN . 53249 1 140 . 1 . 1 72 72 ASP N N 15 122.824 . . . . . . . . 72 D N . 53249 1 141 . 1 . 1 73 73 SER H H 1 8.296 . . . . . . . . 73 S HN . 53249 1 142 . 1 . 1 73 73 SER N N 15 117.660 . . . . . . . . 73 S N . 53249 1 143 . 1 . 1 75 75 ILE H H 1 8.378 . . . . . . . . 75 I HN . 53249 1 144 . 1 . 1 75 75 ILE N N 15 122.056 . . . . . . . . 75 I N . 53249 1 145 . 1 . 1 76 76 VAL H H 1 8.428 . . . . . . . . 76 V HN . 53249 1 146 . 1 . 1 76 76 VAL N N 15 127.901 . . . . . . . . 76 V N . 53249 1 147 . 1 . 1 80 80 MET H H 1 8.548 . . . . . . . . 80 M HN . 53249 1 148 . 1 . 1 80 80 MET N N 15 120.932 . . . . . . . . 80 M N . 53249 1 149 . 1 . 1 81 81 SER H H 1 8.541 . . . . . . . . 81 S HN . 53249 1 150 . 1 . 1 81 81 SER N N 15 119.266 . . . . . . . . 81 S N . 53249 1 151 . 1 . 1 83 83 SER H H 1 8.494 . . . . . . . . 83 S HN . 53249 1 152 . 1 . 1 83 83 SER N N 15 115.953 . . . . . . . . 83 S N . 53249 1 153 . 1 . 1 84 84 SER H H 1 8.419 . . . . . . . . 84 S HN . 53249 1 154 . 1 . 1 84 84 SER N N 15 118.458 . . . . . . . . 84 S N . 53249 1 155 . 1 . 1 85 85 LYS H H 1 8.385 . . . . . . . . 85 K HN . 53249 1 156 . 1 . 1 85 85 LYS N N 15 123.326 . . . . . . . . 85 K N . 53249 1 157 . 1 . 1 86 86 SER H H 1 8.416 . . . . . . . . 86 S HN . 53249 1 158 . 1 . 1 86 86 SER N N 15 117.709 . . . . . . . . 86 S N . 53249 1 159 . 1 . 1 87 87 VAL H H 1 8.297 . . . . . . . . 87 V HN . 53249 1 160 . 1 . 1 87 87 VAL N N 15 121.937 . . . . . . . . 87 V N . 53249 1 161 . 1 . 1 88 88 SER H H 1 8.509 . . . . . . . . 88 S HN . 53249 1 162 . 1 . 1 88 88 SER N N 15 119.992 . . . . . . . . 88 S N . 53249 1 163 . 1 . 1 89 89 THR H H 1 8.357 . . . . . . . . 89 T HN . 53249 1 164 . 1 . 1 89 89 THR N N 15 119.035 . . . . . . . . 89 T N . 53249 1 165 . 1 . 1 91 91 SER H H 1 8.555 . . . . . . . . 91 S HN . 53249 1 166 . 1 . 1 91 91 SER N N 15 116.600 . . . . . . . . 91 S N . 53249 1 167 . 1 . 1 92 92 GLU H H 1 8.545 . . . . . . . . 92 E HN . 53249 1 168 . 1 . 1 92 92 GLU N N 15 123.193 . . . . . . . . 92 E N . 53249 1 169 . 1 . 1 93 93 ALA H H 1 8.452 . . . . . . . . 93 A HN . 53249 1 170 . 1 . 1 93 93 ALA N N 15 125.363 . . . . . . . . 93 A N . 53249 1 171 . 1 . 1 94 94 GLY H H 1 8.480 . . . . . . . . 94 G HN . 53249 1 172 . 1 . 1 94 94 GLY N N 15 108.514 . . . . . . . . 94 G N . 53249 1 173 . 1 . 1 95 95 SER H H 1 8.253 . . . . . . . . 95 S HN . 53249 1 174 . 1 . 1 95 95 SER N N 15 116.022 . . . . . . . . 95 S N . 53249 1 175 . 1 . 1 96 96 GLN H H 1 8.170 . . . . . . . . 96 Q HN . 53249 1 176 . 1 . 1 96 96 GLN N N 15 127.017 . . . . . . . . 96 Q N . 53249 1 stop_ save_