################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27306 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 27306 1 2 '3D CBCA(CO)NH' . . . 27306 1 3 '3D HNCO' . . . 27306 1 4 '3D HNCACB' . . . 27306 1 5 '3D HN(CA)CO' . . . 27306 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.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 2 2 ALA C C 13 177.692 0.000 . . . . . . . 2 A C . 27306 1 2 . 1 1 2 2 ALA CA C 13 52.817 0.000 . . . . . . . 2 A CA . 27306 1 3 . 1 1 2 2 ALA CB C 13 19.301 0.000 . . . . . . . 2 A CB . 27306 1 4 . 1 1 3 3 MET H H 1 8.383 0.001 . . . . . . . 3 M HN . 27306 1 5 . 1 1 3 3 MET C C 13 175.612 0.010 . . . . . . . 3 M C . 27306 1 6 . 1 1 3 3 MET CA C 13 55.014 0.000 . . . . . . . 3 M CA . 27306 1 7 . 1 1 3 3 MET CB C 13 32.576 0.000 . . . . . . . 3 M CB . 27306 1 8 . 1 1 3 3 MET N N 15 118.675 0.046 . . . . . . . 3 M N . 27306 1 9 . 1 1 4 4 ASP H H 1 8.161 0.002 . . . . . . . 4 D HN . 27306 1 10 . 1 1 4 4 ASP C C 13 174.918 0.000 . . . . . . . 4 D C . 27306 1 11 . 1 1 4 4 ASP CA C 13 52.436 0.000 . . . . . . . 4 D CA . 27306 1 12 . 1 1 4 4 ASP CB C 13 41.265 0.000 . . . . . . . 4 D CB . 27306 1 13 . 1 1 4 4 ASP N N 15 123.494 0.013 . . . . . . . 4 D N . 27306 1 14 . 1 1 5 5 PRO C C 13 177.903 0.000 . . . . . . . 5 P C . 27306 1 15 . 1 1 5 5 PRO CA C 13 64.269 0.000 . . . . . . . 5 P CA . 27306 1 16 . 1 1 5 5 PRO CB C 13 32.208 0.000 . . . . . . . 5 P CB . 27306 1 17 . 1 1 6 6 GLU H H 1 8.487 0.002 . . . . . . . 6 E HN . 27306 1 18 . 1 1 6 6 GLU C C 13 177.471 0.014 . . . . . . . 6 E C . 27306 1 19 . 1 1 6 6 GLU CA C 13 57.218 0.031 . . . . . . . 6 E CA . 27306 1 20 . 1 1 6 6 GLU CB C 13 29.300 0.000 . . . . . . . 6 E CB . 27306 1 21 . 1 1 6 6 GLU N N 15 118.350 0.010 . . . . . . . 6 E N . 27306 1 22 . 1 1 7 7 PHE H H 1 7.899 0.002 . . . . . . . 7 F HN . 27306 1 23 . 1 1 7 7 PHE C C 13 176.533 0.005 . . . . . . . 7 F C . 27306 1 24 . 1 1 7 7 PHE CA C 13 59.906 0.000 . . . . . . . 7 F CA . 27306 1 25 . 1 1 7 7 PHE CB C 13 39.193 0.031 . . . . . . . 7 F CB . 27306 1 26 . 1 1 7 7 PHE N N 15 119.935 0.050 . . . . . . . 7 F N . 27306 1 27 . 1 1 8 8 TRP H H 1 7.519 0.003 . . . . . . . 8 W HN . 27306 1 28 . 1 1 8 8 TRP C C 13 176.821 0.005 . . . . . . . 8 W C . 27306 1 29 . 1 1 8 8 TRP CA C 13 57.774 0.016 . . . . . . . 8 W CA . 27306 1 30 . 1 1 8 8 TRP CB C 13 29.168 0.000 . . . . . . . 8 W CB . 27306 1 31 . 1 1 8 8 TRP N N 15 118.393 0.050 . . . . . . . 8 W N . 27306 1 32 . 1 1 9 9 ARG H H 1 7.561 0.001 . . . . . . . 9 R HN . 27306 1 33 . 1 1 9 9 ARG C C 13 176.802 0.015 . . . . . . . 9 R C . 27306 1 34 . 1 1 9 9 ARG CA C 13 57.338 0.056 . . . . . . . 9 R CA . 27306 1 35 . 1 1 9 9 ARG CB C 13 30.512 0.031 . . . . . . . 9 R CB . 27306 1 36 . 1 1 9 9 ARG N N 15 120.575 0.047 . . . . . . . 9 R N . 27306 1 37 . 1 1 10 10 LYS H H 1 7.811 0.001 . . . . . . . 10 K HN . 27306 1 38 . 1 1 10 10 LYS C C 13 176.794 0.005 . . . . . . . 10 K C . 27306 1 39 . 1 1 10 10 LYS CA C 13 56.997 0.000 . . . . . . . 10 K CA . 27306 1 40 . 1 1 10 10 LYS CB C 13 32.870 0.000 . . . . . . . 10 K CB . 27306 1 41 . 1 1 10 10 LYS N N 15 120.318 0.047 . . . . . . . 10 K N . 27306 1 42 . 1 1 11 11 LYS H H 1 7.984 0.002 . . . . . . . 11 K HN . 27306 1 43 . 1 1 11 11 LYS C C 13 176.747 0.000 . . . . . . . 11 K C . 27306 1 44 . 1 1 11 11 LYS CA C 13 56.601 0.000 . . . . . . . 11 K CA . 27306 1 45 . 1 1 11 11 LYS CB C 13 32.870 0.000 . . . . . . . 11 K CB . 27306 1 46 . 1 1 11 11 LYS N N 15 121.487 0.050 . . . . . . . 11 K N . 27306 1 47 . 1 1 12 12 LYS H H 1 8.204 0.002 . . . . . . . 12 K HN . 27306 1 48 . 1 1 12 12 LYS C C 13 176.840 0.000 . . . . . . . 12 K C . 27306 1 49 . 1 1 12 12 LYS CA C 13 56.833 0.000 . . . . . . . 12 K CA . 27306 1 50 . 1 1 12 12 LYS CB C 13 32.897 0.000 . . . . . . . 12 K CB . 27306 1 51 . 1 1 12 12 LYS N N 15 122.130 0.044 . . . . . . . 12 K N . 27306 1 52 . 1 1 13 13 THR H H 1 8.039 0.000 . . . . . . . 13 T HN . 27306 1 53 . 1 1 13 13 THR C C 13 174.516 0.000 . . . . . . . 13 T C . 27306 1 54 . 1 1 13 13 THR CA C 13 62.222 0.000 . . . . . . . 13 T CA . 27306 1 55 . 1 1 13 13 THR CB C 13 69.783 0.000 . . . . . . . 13 T CB . 27306 1 56 . 1 1 13 13 THR N N 15 114.901 0.000 . . . . . . . 13 T N . 27306 1 57 . 1 1 14 14 GLU H H 1 8.323 0.002 . . . . . . . 14 E HN . 27306 1 58 . 1 1 14 14 GLU C C 13 176.536 0.010 . . . . . . . 14 E C . 27306 1 59 . 1 1 14 14 GLU CA C 13 56.693 0.037 . . . . . . . 14 E CA . 27306 1 60 . 1 1 14 14 GLU CB C 13 30.535 0.030 . . . . . . . 14 E CB . 27306 1 61 . 1 1 14 14 GLU N N 15 123.673 0.044 . . . . . . . 14 E N . 27306 1 62 . 1 1 15 15 VAL H H 1 8.141 0.002 . . . . . . . 15 V HN . 27306 1 63 . 1 1 15 15 VAL C C 13 176.295 0.000 . . . . . . . 15 V C . 27306 1 64 . 1 1 15 15 VAL CA C 13 62.559 0.013 . . . . . . . 15 V CA . 27306 1 65 . 1 1 15 15 VAL CB C 13 32.779 0.024 . . . . . . . 15 V CB . 27306 1 66 . 1 1 15 15 VAL N N 15 120.840 0.052 . . . . . . . 15 V N . 27306 1 67 . 1 1 16 16 SER H H 1 8.265 0.002 . . . . . . . 16 S HN . 27306 1 68 . 1 1 16 16 SER C C 13 174.574 0.000 . . . . . . . 16 S C . 27306 1 69 . 1 1 16 16 SER CA C 13 58.447 0.007 . . . . . . . 16 S CA . 27306 1 70 . 1 1 16 16 SER CB C 13 63.737 0.000 . . . . . . . 16 S CB . 27306 1 71 . 1 1 16 16 SER N N 15 118.948 0.044 . . . . . . . 16 S N . 27306 1 72 . 1 1 17 17 ALA H H 1 8.380 0.000 . . . . . . . 17 A HN . 27306 1 73 . 1 1 17 17 ALA N N 15 120.157 0.000 . . . . . . . 17 A N . 27306 1 74 . 1 1 18 18 HIS CA C 13 56.799 0.000 . . . . . . . 18 H CA . 27306 1 75 . 1 1 18 18 HIS CB C 13 30.493 0.000 . . . . . . . 18 H CB . 27306 1 76 . 1 1 19 19 LEU H H 1 7.960 0.001 . . . . . . . 19 L HN . 27306 1 77 . 1 1 19 19 LEU C C 13 177.571 0.000 . . . . . . . 19 L C . 27306 1 78 . 1 1 19 19 LEU CA C 13 55.543 0.000 . . . . . . . 19 L CA . 27306 1 79 . 1 1 19 19 LEU CB C 13 42.256 0.000 . . . . . . . 19 L CB . 27306 1 80 . 1 1 19 19 LEU N N 15 122.830 0.040 . . . . . . . 19 L N . 27306 1 81 . 1 1 20 20 SER H H 1 8.236 0.002 . . . . . . . 20 S HN . 27306 1 82 . 1 1 20 20 SER N N 15 116.046 0.017 . . . . . . . 20 S N . 27306 1 83 . 1 1 21 21 SER C C 13 174.396 0.000 . . . . . . . 21 S C . 27306 1 84 . 1 1 21 21 SER CA C 13 58.518 0.000 . . . . . . . 21 S CA . 27306 1 85 . 1 1 21 21 SER CB C 13 63.674 0.000 . . . . . . . 21 S CB . 27306 1 86 . 1 1 22 22 LEU H H 1 8.056 0.001 . . . . . . . 22 L HN . 27306 1 87 . 1 1 22 22 LEU C C 13 177.303 0.005 . . . . . . . 22 L C . 27306 1 88 . 1 1 22 22 LEU CA C 13 55.543 0.000 . . . . . . . 22 L CA . 27306 1 89 . 1 1 22 22 LEU CB C 13 42.521 0.000 . . . . . . . 22 L CB . 27306 1 90 . 1 1 22 22 LEU N N 15 123.192 0.111 . . . . . . . 22 L N . 27306 1 91 . 1 1 23 23 THR H H 1 8.004 0.003 . . . . . . . 23 T HN . 27306 1 92 . 1 1 23 23 THR C C 13 174.061 0.005 . . . . . . . 23 T C . 27306 1 93 . 1 1 23 23 THR CA C 13 61.740 0.012 . . . . . . . 23 T CA . 27306 1 94 . 1 1 23 23 THR CB C 13 69.759 0.044 . . . . . . . 23 T CB . 27306 1 95 . 1 1 23 23 THR N N 15 114.965 0.111 . . . . . . . 23 T N . 27306 1 96 . 1 1 24 24 LEU H H 1 8.172 0.002 . . . . . . . 24 L HN . 27306 1 97 . 1 1 24 24 LEU C C 13 175.099 0.000 . . . . . . . 24 L C . 27306 1 98 . 1 1 24 24 LEU CA C 13 53.059 0.000 . . . . . . . 24 L CA . 27306 1 99 . 1 1 24 24 LEU CB C 13 41.890 0.000 . . . . . . . 24 L CB . 27306 1 100 . 1 1 24 24 LEU N N 15 126.234 0.050 . . . . . . . 24 L N . 27306 1 101 . 1 1 25 25 PRO C C 13 177.511 0.000 . . . . . . . 25 P C . 27306 1 102 . 1 1 25 25 PRO CA C 13 63.368 0.000 . . . . . . . 25 P CA . 27306 1 103 . 1 1 25 25 PRO CB C 13 31.997 0.000 . . . . . . . 25 P CB . 27306 1 104 . 1 1 26 26 GLY H H 1 8.380 0.002 . . . . . . . 26 G HN . 27306 1 105 . 1 1 26 26 GLY C C 13 174.041 0.009 . . . . . . . 26 G C . 27306 1 106 . 1 1 26 26 GLY CA C 13 45.239 0.012 . . . . . . . 26 G CA . 27306 1 107 . 1 1 26 26 GLY N N 15 109.143 0.052 . . . . . . . 26 G N . 27306 1 108 . 1 1 27 27 LYS H H 1 8.063 0.001 . . . . . . . 27 K HN . 27306 1 109 . 1 1 27 27 LYS C C 13 176.335 0.000 . . . . . . . 27 K C . 27306 1 110 . 1 1 27 27 LYS CA C 13 56.138 0.000 . . . . . . . 27 K CA . 27306 1 111 . 1 1 27 27 LYS CB C 13 33.266 0.000 . . . . . . . 27 K CB . 27306 1 112 . 1 1 27 27 LYS N N 15 120.845 0.053 . . . . . . . 27 K N . 27306 1 113 . 1 1 28 28 ALA H H 1 8.337 0.001 . . . . . . . 28 A HN . 27306 1 114 . 1 1 28 28 ALA C C 13 177.682 0.014 . . . . . . . 28 A C . 27306 1 115 . 1 1 28 28 ALA CA C 13 52.678 0.031 . . . . . . . 28 A CA . 27306 1 116 . 1 1 28 28 ALA CB C 13 19.362 0.031 . . . . . . . 28 A CB . 27306 1 117 . 1 1 28 28 ALA N N 15 125.591 0.050 . . . . . . . 28 A N . 27306 1 118 . 1 1 29 29 GLU H H 1 8.381 0.003 . . . . . . . 29 E HN . 27306 1 119 . 1 1 29 29 GLU C C 13 176.491 0.005 . . . . . . . 29 E C . 27306 1 120 . 1 1 29 29 GLU CA C 13 56.733 0.000 . . . . . . . 29 E CA . 27306 1 121 . 1 1 29 29 GLU CB C 13 30.424 0.000 . . . . . . . 29 E CB . 27306 1 122 . 1 1 29 29 GLU N N 15 120.200 0.052 . . . . . . . 29 E N . 27306 1 123 . 1 1 30 30 SER H H 1 8.254 0.002 . . . . . . . 30 S HN . 27306 1 124 . 1 1 30 30 SER C C 13 174.349 0.005 . . . . . . . 30 S C . 27306 1 125 . 1 1 30 30 SER CA C 13 58.297 0.031 . . . . . . . 30 S CA . 27306 1 126 . 1 1 30 30 SER CB C 13 63.762 0.031 . . . . . . . 30 S CB . 27306 1 127 . 1 1 30 30 SER N N 15 116.593 0.050 . . . . . . . 30 S N . 27306 1 128 . 1 1 31 31 VAL H H 1 8.101 0.002 . . . . . . . 31 V HN . 27306 1 129 . 1 1 31 31 VAL C C 13 176.171 0.005 . . . . . . . 31 V C . 27306 1 130 . 1 1 31 31 VAL CA C 13 62.484 0.000 . . . . . . . 31 V CA . 27306 1 131 . 1 1 31 31 VAL CB C 13 32.870 0.000 . . . . . . . 31 V CB . 27306 1 132 . 1 1 31 31 VAL N N 15 121.863 0.050 . . . . . . . 31 V N . 27306 1 133 . 1 1 32 32 VAL H H 1 8.140 0.002 . . . . . . . 32 V HN . 27306 1 134 . 1 1 32 32 VAL C C 13 176.007 0.009 . . . . . . . 32 V C . 27306 1 135 . 1 1 32 32 VAL CA C 13 62.442 0.041 . . . . . . . 32 V CA . 27306 1 136 . 1 1 32 32 VAL CB C 13 32.870 0.000 . . . . . . . 32 V CB . 27306 1 137 . 1 1 32 32 VAL N N 15 123.802 0.053 . . . . . . . 32 V N . 27306 1 138 . 1 1 33 33 SER H H 1 8.316 0.002 . . . . . . . 33 S HN . 27306 1 139 . 1 1 33 33 SER C C 13 174.449 0.005 . . . . . . . 33 S C . 27306 1 140 . 1 1 33 33 SER CA C 13 57.945 0.031 . . . . . . . 33 S CA . 27306 1 141 . 1 1 33 33 SER CB C 13 63.762 0.031 . . . . . . . 33 S CB . 27306 1 142 . 1 1 33 33 SER N N 15 119.556 0.051 . . . . . . . 33 S N . 27306 1 143 . 1 1 34 34 LEU H H 1 8.351 0.002 . . . . . . . 34 L HN . 27306 1 144 . 1 1 34 34 LEU C C 13 177.564 0.005 . . . . . . . 34 L C . 27306 1 145 . 1 1 34 34 LEU CA C 13 55.477 0.000 . . . . . . . 34 L CA . 27306 1 146 . 1 1 34 34 LEU CB C 13 42.631 0.031 . . . . . . . 34 L CB . 27306 1 147 . 1 1 34 34 LEU N N 15 124.820 0.050 . . . . . . . 34 L N . 27306 1 148 . 1 1 35 35 THR H H 1 8.069 0.003 . . . . . . . 35 T HN . 27306 1 149 . 1 1 35 35 THR C C 13 174.446 0.000 . . . . . . . 35 T C . 27306 1 150 . 1 1 35 35 THR CA C 13 61.674 0.017 . . . . . . . 35 T CA . 27306 1 151 . 1 1 35 35 THR CB C 13 69.907 0.020 . . . . . . . 35 T CB . 27306 1 152 . 1 1 35 35 THR N N 15 113.637 0.050 . . . . . . . 35 T N . 27306 1 153 . 1 1 36 36 SER H H 1 8.202 0.002 . . . . . . . 36 S HN . 27306 1 154 . 1 1 36 36 SER C C 13 173.475 0.005 . . . . . . . 36 S C . 27306 1 155 . 1 1 36 36 SER CA C 13 58.391 0.070 . . . . . . . 36 S CA . 27306 1 156 . 1 1 36 36 SER CB C 13 63.931 0.000 . . . . . . . 36 S CB . 27306 1 157 . 1 1 36 36 SER N N 15 118.269 0.047 . . . . . . . 36 S N . 27306 1 158 . 1 1 37 37 GLN H H 1 7.959 0.003 . . . . . . . 37 Q HN . 27306 1 159 . 1 1 37 37 GLN C C 13 170.477 0.000 . . . . . . . 37 Q C . 27306 1 160 . 1 1 37 37 GLN CA C 13 57.458 0.000 . . . . . . . 37 Q CA . 27306 1 161 . 1 1 37 37 GLN CB C 13 30.510 0.000 . . . . . . . 37 Q CB . 27306 1 162 . 1 1 37 37 GLN N N 15 126.885 0.050 . . . . . . . 37 Q N . 27306 1 stop_ save_