################################### # 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 26850 _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' . . . 26850 1 2 '3D HNCO' . . . 26850 1 3 '3D HCACO' . . . 26850 1 4 '3D HNCA' . . . 26850 1 5 '3D HN(CO)CA' . . . 26850 1 6 '3D CBCA(CO)NH' . . . 26850 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 3 3 SER H H 1 8.270 . . . . . . . 8 SER HN . 26850 1 2 . 1 1 3 3 SER C C 13 174.135 . . . . . . . 8 SER CO . 26850 1 3 . 1 1 3 3 SER CA C 13 58.619 . . . . . . . 8 SER CA . 26850 1 4 . 1 1 3 3 SER CB C 13 63.697 . . . . . . . 8 SER CB . 26850 1 5 . 1 1 3 3 SER N N 15 118.379 . . . . . . . 8 SER N . 26850 1 6 . 1 1 4 4 ASP H H 1 8.113 . . . . . . . 9 ASP HN . 26850 1 7 . 1 1 4 4 ASP C C 13 175.904 . . . . . . . 9 ASP CO . 26850 1 8 . 1 1 4 4 ASP CA C 13 54.702 . . . . . . . 9 ASP CA . 26850 1 9 . 1 1 4 4 ASP CB C 13 41.174 . . . . . . . 9 ASP CB . 26850 1 10 . 1 1 4 4 ASP N N 15 121.902 . . . . . . . 9 ASP N . 26850 1 11 . 1 1 6 6 THR H H 1 8.222 . . . . . . . 11 THR HN . 26850 1 12 . 1 1 6 6 THR C C 13 174.681 . . . . . . . 11 THR CO . 26850 1 13 . 1 1 6 6 THR CA C 13 61.860 . . . . . . . 11 THR CA . 26850 1 14 . 1 1 6 6 THR CB C 13 70.198 . . . . . . . 11 THR CB . 26850 1 15 . 1 1 6 6 THR N N 15 115.800 . . . . . . . 11 THR N . 26850 1 16 . 1 1 7 7 GLU H H 1 8.470 . . . . . . . 12 GLU HN . 26850 1 17 . 1 1 7 7 GLU C C 13 177.004 . . . . . . . 12 GLU CO . 26850 1 18 . 1 1 7 7 GLU CA C 13 57.859 . . . . . . . 12 GLU CA . 26850 1 19 . 1 1 7 7 GLU CB C 13 29.938 . . . . . . . 12 GLU CB . 26850 1 20 . 1 1 7 7 GLU N N 15 122.966 . . . . . . . 12 GLU N . 26850 1 21 . 1 1 8 8 ALA H H 1 8.257 . . . . . . . 13 ALA HN . 26850 1 22 . 1 1 8 8 ALA C C 13 178.888 . . . . . . . 13 ALA CO . 26850 1 23 . 1 1 8 8 ALA CA C 13 53.753 . . . . . . . 13 ALA CA . 26850 1 24 . 1 1 8 8 ALA CB C 13 18.987 . . . . . . . 13 ALA CB . 26850 1 25 . 1 1 8 8 ALA N N 15 123.264 . . . . . . . 13 ALA N . 26850 1 26 . 1 1 9 9 GLU H H 1 8.176 . . . . . . . 14 GLU HN . 26850 1 27 . 1 1 9 9 GLU C C 13 177.307 . . . . . . . 14 GLU CO . 26850 1 28 . 1 1 9 9 GLU CA C 13 57.698 . . . . . . . 14 GLU CA . 26850 1 29 . 1 1 9 9 GLU CB C 13 30.157 . . . . . . . 14 GLU CB . 26850 1 30 . 1 1 9 9 GLU N N 15 119.108 . . . . . . . 14 GLU N . 26850 1 31 . 1 1 10 10 PHE H H 1 8.219 . . . . . . . 15 PHE HN . 26850 1 32 . 1 1 10 10 PHE C C 13 176.208 . . . . . . . 15 PHE CO . 26850 1 33 . 1 1 10 10 PHE CA C 13 59.124 . . . . . . . 15 PHE CA . 26850 1 34 . 1 1 10 10 PHE CB C 13 39.362 . . . . . . . 15 PHE CB . 26850 1 35 . 1 1 10 10 PHE N N 15 121.017 . . . . . . . 15 PHE N . 26850 1 36 . 1 1 11 11 VAL H H 1 7.948 . . . . . . . 16 VAL HN . 26850 1 37 . 1 1 11 11 VAL C C 13 176.687 . . . . . . . 16 VAL CO . 26850 1 38 . 1 1 11 11 VAL CA C 13 63.935 . . . . . . . 16 VAL CA . 26850 1 39 . 1 1 11 11 VAL CB C 13 32.456 . . . . . . . 16 VAL CB . 26850 1 40 . 1 1 11 11 VAL N N 15 120.947 . . . . . . . 16 VAL N . 26850 1 41 . 1 1 12 12 GLN H H 1 8.036 . . . . . . . 17 GLN HN . 26850 1 42 . 1 1 12 12 GLN C C 13 176.586 . . . . . . . 17 GLN CO . 26850 1 43 . 1 1 12 12 GLN CA C 13 56.938 . . . . . . . 17 GLN CA . 26850 1 44 . 1 1 12 12 GLN CB C 13 28.917 . . . . . . . 17 GLN CB . 26850 1 45 . 1 1 12 12 GLN N N 15 121.917 . . . . . . . 17 GLN N . 26850 1 46 . 1 1 13 13 LEU H H 1 8.064 . . . . . . . 18 LEU HN . 26850 1 47 . 1 1 13 13 LEU C C 13 177.943 . . . . . . . 18 LEU CO . 26850 1 48 . 1 1 13 13 LEU CA C 13 56.275 . . . . . . . 18 LEU CA . 26850 1 49 . 1 1 13 13 LEU CB C 13 42.072 . . . . . . . 18 LEU CB . 26850 1 50 . 1 1 13 13 LEU N N 15 123.025 . . . . . . . 18 LEU N . 26850 1 51 . 1 1 14 14 LEU H H 1 8.044 . . . . . . . 19 LEU HN . 26850 1 52 . 1 1 14 14 LEU C C 13 177.971 . . . . . . . 19 LEU CO . 26850 1 53 . 1 1 14 14 LEU CA C 13 56.114 . . . . . . . 19 LEU CA . 26850 1 54 . 1 1 14 14 LEU CB C 13 41.946 . . . . . . . 19 LEU CB . 26850 1 55 . 1 1 14 14 LEU N N 15 121.370 . . . . . . . 19 LEU N . 26850 1 56 . 1 1 15 15 LYS H H 1 8.017 . . . . . . . 20 LYS HN . 26850 1 57 . 1 1 15 15 LYS C C 13 177.350 . . . . . . . 20 LYS CO . 26850 1 58 . 1 1 15 15 LYS CA C 13 57.131 . . . . . . . 20 LYS CA . 26850 1 59 . 1 1 15 15 LYS CB C 13 32.869 . . . . . . . 20 LYS CB . 26850 1 60 . 1 1 15 15 LYS N N 15 120.825 . . . . . . . 20 LYS N . 26850 1 61 . 1 1 16 16 GLU H H 1 8.215 . . . . . . . 21 GLU HN . 26850 1 62 . 1 1 16 16 GLU C C 13 177.289 . . . . . . . 21 GLU CO . 26850 1 63 . 1 1 16 16 GLU CA C 13 57.261 . . . . . . . 21 GLU CA . 26850 1 64 . 1 1 16 16 GLU CB C 13 29.969 . . . . . . . 21 GLU CB . 26850 1 65 . 1 1 16 16 GLU N N 15 121.505 . . . . . . . 21 GLU N . 26850 1 66 . 1 1 17 17 ILE H H 1 8.056 . . . . . . . 22 ILE HN . 26850 1 67 . 1 1 17 17 ILE C C 13 176.864 . . . . . . . 22 ILE CO . 26850 1 68 . 1 1 17 17 ILE CA C 13 62.107 . . . . . . . 22 ILE CA . 26850 1 69 . 1 1 17 17 ILE CB C 13 38.634 . . . . . . . 22 ILE CB . 26850 1 70 . 1 1 17 17 ILE N N 15 120.855 . . . . . . . 22 ILE N . 26850 1 71 . 1 1 18 18 GLU H H 1 8.334 . . . . . . . 23 GLU HN . 26850 1 72 . 1 1 18 18 GLU C C 13 176.727 . . . . . . . 23 GLU CO . 26850 1 73 . 1 1 18 18 GLU CA C 13 57.088 . . . . . . . 23 GLU CA . 26850 1 74 . 1 1 18 18 GLU CB C 13 30.114 . . . . . . . 23 GLU CB . 26850 1 75 . 1 1 18 18 GLU N N 15 124.162 . . . . . . . 23 GLU N . 26850 1 76 . 1 1 19 19 LYS H H 1 8.122 . . . . . . . 24 LYS HN . 26850 1 77 . 1 1 19 19 LYS C C 13 176.781 . . . . . . . 24 LYS CO . 26850 1 78 . 1 1 19 19 LYS CA C 13 56.845 . . . . . . . 24 LYS CA . 26850 1 79 . 1 1 19 19 LYS CB C 13 33.075 . . . . . . . 24 LYS CB . 26850 1 80 . 1 1 19 19 LYS N N 15 121.511 . . . . . . . 24 LYS N . 26850 1 81 . 1 1 20 20 GLU H H 1 8.315 . . . . . . . 25 GLU HN . 26850 1 82 . 1 1 20 20 GLU C C 13 176.374 . . . . . . . 25 GLU CO . 26850 1 83 . 1 1 20 20 GLU CA C 13 56.889 . . . . . . . 25 GLU CA . 26850 1 84 . 1 1 20 20 GLU CB C 13 30.190 . . . . . . . 25 GLU CB . 26850 1 85 . 1 1 20 20 GLU N N 15 120.861 . . . . . . . 25 GLU N . 26850 1 86 . 1 1 21 21 ASN H H 1 8.419 . . . . . . . 26 ASN HN . 26850 1 87 . 1 1 21 21 ASN C C 13 175.148 . . . . . . . 26 ASN CO . 26850 1 88 . 1 1 21 21 ASN CA C 13 53.510 . . . . . . . 26 ASN CA . 26850 1 89 . 1 1 21 21 ASN CB C 13 38.875 . . . . . . . 26 ASN CB . 26850 1 90 . 1 1 21 21 ASN N N 15 119.700 . . . . . . . 26 ASN N . 26850 1 91 . 1 1 22 22 VAL H H 1 8.021 . . . . . . . 27 VAL HN . 26850 1 92 . 1 1 22 22 VAL C C 13 175.790 . . . . . . . 27 VAL CO . 26850 1 93 . 1 1 22 22 VAL CA C 13 62.281 . . . . . . . 27 VAL CA . 26850 1 94 . 1 1 22 22 VAL CB C 13 32.788 . . . . . . . 27 VAL CB . 26850 1 95 . 1 1 22 22 VAL N N 15 120.541 . . . . . . . 27 VAL N . 26850 1 96 . 1 1 23 23 ALA H H 1 8.339 . . . . . . . 28 ALA HN . 26850 1 97 . 1 1 23 23 ALA C C 13 177.406 . . . . . . . 28 ALA CO . 26850 1 98 . 1 1 23 23 ALA CA C 13 52.503 . . . . . . . 28 ALA CA . 26850 1 99 . 1 1 23 23 ALA CB C 13 19.303 . . . . . . . 28 ALA CB . 26850 1 100 . 1 1 23 23 ALA N N 15 127.703 . . . . . . . 28 ALA N . 26850 1 101 . 1 1 24 24 ALA H H 1 8.296 . . . . . . . 29 ALA HN . 26850 1 102 . 1 1 24 24 ALA C C 13 177.955 . . . . . . . 29 ALA CO . 26850 1 103 . 1 1 24 24 ALA CA C 13 52.629 . . . . . . . 29 ALA CA . 26850 1 104 . 1 1 24 24 ALA CB C 13 19.300 . . . . . . . 29 ALA CB . 26850 1 105 . 1 1 24 24 ALA N N 15 123.951 . . . . . . . 29 ALA N . 26850 1 106 . 1 1 25 25 THR H H 1 8.068 . . . . . . . 30 THR HN . 26850 1 107 . 1 1 25 25 THR C C 13 174.528 . . . . . . . 30 THR CO . 26850 1 108 . 1 1 25 25 THR CA C 13 61.557 . . . . . . . 30 THR CA . 26850 1 109 . 1 1 25 25 THR CB C 13 69.835 . . . . . . . 30 THR CB . 26850 1 110 . 1 1 25 25 THR N N 15 112.680 . . . . . . . 30 THR N . 26850 1 111 . 1 1 26 26 ASP H H 1 8.319 . . . . . . . 31 ASP HN . 26850 1 112 . 1 1 26 26 ASP C C 13 176.064 . . . . . . . 31 ASP CO . 26850 1 113 . 1 1 26 26 ASP CA C 13 54.858 . . . . . . . 31 ASP CA . 26850 1 114 . 1 1 26 26 ASP CB C 13 41.169 . . . . . . . 31 ASP CB . 26850 1 115 . 1 1 26 26 ASP N N 15 122.095 . . . . . . . 31 ASP N . 26850 1 116 . 1 1 27 27 ASP H H 1 8.280 . . . . . . . 32 ASP HN . 26850 1 117 . 1 1 27 27 ASP C C 13 176.434 . . . . . . . 32 ASP CO . 26850 1 118 . 1 1 27 27 ASP CA C 13 54.820 . . . . . . . 32 ASP CA . 26850 1 119 . 1 1 27 27 ASP CB C 13 41.116 . . . . . . . 32 ASP CB . 26850 1 120 . 1 1 27 27 ASP N N 15 120.543 . . . . . . . 32 ASP N . 26850 1 121 . 1 1 28 28 VAL H H 1 8.003 . . . . . . . 33 VAL HN . 26850 1 122 . 1 1 28 28 VAL C C 13 176.278 . . . . . . . 33 VAL CO . 26850 1 123 . 1 1 28 28 VAL CA C 13 62.875 . . . . . . . 33 VAL CA . 26850 1 124 . 1 1 28 28 VAL CB C 13 32.486 . . . . . . . 33 VAL CB . 26850 1 125 . 1 1 28 28 VAL N N 15 120.188 . . . . . . . 33 VAL N . 26850 1 126 . 1 1 29 29 LEU H H 1 8.228 . . . . . . . 34 LEU HN . 26850 1 127 . 1 1 29 29 LEU C C 13 177.304 . . . . . . . 34 LEU CO . 26850 1 128 . 1 1 29 29 LEU CA C 13 55.686 . . . . . . . 34 LEU CA . 26850 1 129 . 1 1 29 29 LEU CB C 13 42.282 . . . . . . . 34 LEU CB . 26850 1 130 . 1 1 29 29 LEU N N 15 124.971 . . . . . . . 34 LEU N . 26850 1 131 . 1 1 30 30 ASP H H 1 8.229 . . . . . . . 35 ASP HN . 26850 1 132 . 1 1 30 30 ASP C C 13 176.798 . . . . . . . 35 ASP CO . 26850 1 133 . 1 1 30 30 ASP CA C 13 55.038 . . . . . . . 35 ASP CA . 26850 1 134 . 1 1 30 30 ASP CB C 13 40.999 . . . . . . . 35 ASP CB . 26850 1 135 . 1 1 30 30 ASP N N 15 121.142 . . . . . . . 35 ASP N . 26850 1 136 . 1 1 31 31 VAL H H 1 7.882 . . . . . . . 36 VAL HN . 26850 1 137 . 1 1 31 31 VAL C C 13 176.526 . . . . . . . 36 VAL CO . 26850 1 138 . 1 1 31 31 VAL CA C 13 62.952 . . . . . . . 36 VAL CA . 26850 1 139 . 1 1 31 31 VAL CB C 13 32.489 . . . . . . . 36 VAL CB . 26850 1 140 . 1 1 31 31 VAL N N 15 119.740 . . . . . . . 36 VAL N . 26850 1 141 . 1 1 32 32 LEU H H 1 8.217 . . . . . . . 37 LEU HN . 26850 1 142 . 1 1 32 32 LEU C C 13 177.641 . . . . . . . 37 LEU CO . 26850 1 143 . 1 1 32 32 LEU CA C 13 55.699 . . . . . . . 37 LEU CA . 26850 1 144 . 1 1 32 32 LEU CB C 13 41.964 . . . . . . . 37 LEU CB . 26850 1 145 . 1 1 32 32 LEU N N 15 124.168 . . . . . . . 37 LEU N . 26850 1 146 . 1 1 33 33 LEU H H 1 8.069 . . . . . . . 38 LEU HN . 26850 1 147 . 1 1 33 33 LEU C C 13 177.701 . . . . . . . 38 LEU CO . 26850 1 148 . 1 1 33 33 LEU CA C 13 55.887 . . . . . . . 38 LEU CA . 26850 1 149 . 1 1 33 33 LEU CB C 13 42.133 . . . . . . . 38 LEU CB . 26850 1 150 . 1 1 33 33 LEU N N 15 122.134 . . . . . . . 38 LEU N . 26850 1 151 . 1 1 34 34 GLU H H 1 8.180 . . . . . . . 39 GLU HN . 26850 1 152 . 1 1 34 34 GLU C C 13 176.453 . . . . . . . 39 GLU CO . 26850 1 153 . 1 1 34 34 GLU CA C 13 57.249 . . . . . . . 39 GLU CA . 26850 1 154 . 1 1 34 34 GLU CB C 13 30.154 . . . . . . . 39 GLU CB . 26850 1 155 . 1 1 34 34 GLU N N 15 120.401 . . . . . . . 39 GLU N . 26850 1 156 . 1 1 35 35 HIS H H 1 8.080 . . . . . . . 40 HIS HN . 26850 1 157 . 1 1 35 35 HIS C C 13 175.220 . . . . . . . 40 HIS CO . 26850 1 158 . 1 1 35 35 HIS CA C 13 56.604 . . . . . . . 40 HIS CA . 26850 1 159 . 1 1 35 35 HIS CB C 13 30.750 . . . . . . . 40 HIS CB . 26850 1 160 . 1 1 35 35 HIS N N 15 119.074 . . . . . . . 40 HIS N . 26850 1 161 . 1 1 37 37 VAL H H 1 7.941 . . . . . . . 42 VAL HN . 26850 1 162 . 1 1 37 37 VAL C C 13 175.360 . . . . . . . 42 VAL CO . 26850 1 163 . 1 1 37 37 VAL CA C 13 62.323 . . . . . . . 42 VAL CA . 26850 1 164 . 1 1 37 37 VAL CB C 13 32.833 . . . . . . . 42 VAL CB . 26850 1 165 . 1 1 37 37 VAL N N 15 122.329 . . . . . . . 42 VAL N . 26850 1 166 . 1 1 38 38 LYS H H 1 8.248 . . . . . . . 43 LYS HN . 26850 1 167 . 1 1 38 38 LYS C C 13 176.224 . . . . . . . 43 LYS CO . 26850 1 168 . 1 1 38 38 LYS CA C 13 56.278 . . . . . . . 43 LYS CA . 26850 1 169 . 1 1 38 38 LYS CB C 13 33.076 . . . . . . . 43 LYS CB . 26850 1 170 . 1 1 38 38 LYS N N 15 125.722 . . . . . . . 43 LYS N . 26850 1 171 . 1 1 39 39 ILE H H 1 8.297 . . . . . . . 44 ILE HN . 26850 1 172 . 1 1 39 39 ILE C C 13 175.856 . . . . . . . 44 ILE CO . 26850 1 173 . 1 1 39 39 ILE CA C 13 61.343 . . . . . . . 44 ILE CA . 26850 1 174 . 1 1 39 39 ILE CB C 13 38.647 . . . . . . . 44 ILE CB . 26850 1 175 . 1 1 39 39 ILE N N 15 123.885 . . . . . . . 44 ILE N . 26850 1 176 . 1 1 40 40 THR H H 1 7.754 . . . . . . . 45 THR HN . 26850 1 177 . 1 1 40 40 THR C C 13 179.114 . . . . . . . 45 THR CO . 26850 1 178 . 1 1 40 40 THR CA C 13 63.176 . . . . . . . 45 THR CA . 26850 1 179 . 1 1 40 40 THR CB C 13 70.677 . . . . . . . 45 THR CB . 26850 1 180 . 1 1 40 40 THR N N 15 123.498 . . . . . . . 45 THR N . 26850 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 26850 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 8 '2D 1H-15N HSQC' . . . 26850 2 9 '3D HNCO' . . . 26850 2 10 '3D HCACO' . . . 26850 2 11 '3D HNCA' . . . 26850 2 12 '3D HN(CO)CA' . . . 26850 2 13 '3D CBCA(CO)NH' . . . 26850 2 14 '3D HNCACB' . . . 26850 2 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 3 3 SER H H 1 8.240 . . . . . . . 8 SER HN . 26850 2 2 . 1 1 3 3 SER C C 13 174.385 . . . . . . . 8 SER CO . 26850 2 3 . 1 1 3 3 SER CA C 13 58.853 . . . . . . . 8 SER CA . 26850 2 4 . 1 1 3 3 SER CB C 13 63.635 . . . . . . . 8 SER CB . 26850 2 5 . 1 1 3 3 SER N N 15 117.766 . . . . . . . 8 SER N . 26850 2 6 . 1 1 4 4 ASP H H 1 8.069 . . . . . . . 9 ASP HN . 26850 2 7 . 1 1 4 4 ASP C C 13 176.107 . . . . . . . 9 ASP CO . 26850 2 8 . 1 1 4 4 ASP CA C 13 54.796 . . . . . . . 9 ASP CA . 26850 2 9 . 1 1 4 4 ASP CB C 13 41.095 . . . . . . . 9 ASP CB . 26850 2 10 . 1 1 4 4 ASP N N 15 121.489 . . . . . . . 9 ASP N . 26850 2 11 . 1 1 5 5 TYR H H 1 7.952 . . . . . . . 10 TYR HN . 26850 2 12 . 1 1 5 5 TYR C C 13 176.584 . . . . . . . 10 TYR CO . 26850 2 13 . 1 1 5 5 TYR CA C 13 57.985 . . . . . . . 10 TYR CA . 26850 2 14 . 1 1 5 5 TYR CB C 13 38.843 . . . . . . . 10 TYR CB . 26850 2 15 . 1 1 5 5 TYR N N 15 120.270 . . . . . . . 10 TYR N . 26850 2 16 . 1 1 6 6 THR H H 1 8.331 . . . . . . . 11 THR HN . 26850 2 17 . 1 1 6 6 THR C C 13 175.109 . . . . . . . 11 THR CO . 26850 2 18 . 1 1 6 6 THR CA C 13 61.681 . . . . . . . 11 THR CA . 26850 2 19 . 1 1 6 6 THR CB C 13 70.511 . . . . . . . 11 THR CB . 26850 2 20 . 1 1 6 6 THR N N 15 114.949 . . . . . . . 11 THR N . 26850 2 21 . 1 1 7 7 GLU H H 1 8.619 . . . . . . . 12 GLU HN . 26850 2 22 . 1 1 7 7 GLU C C 13 177.490 . . . . . . . 12 GLU CO . 26850 2 23 . 1 1 7 7 GLU CA C 13 58.597 . . . . . . . 12 GLU CA . 26850 2 24 . 1 1 7 7 GLU CB C 13 29.700 . . . . . . . 12 GLU CB . 26850 2 25 . 1 1 7 7 GLU N N 15 122.606 . . . . . . . 12 GLU N . 26850 2 26 . 1 1 8 8 ALA H H 1 8.277 . . . . . . . 13 ALA HN . 26850 2 27 . 1 1 8 8 ALA C C 13 179.743 . . . . . . . 13 ALA CO . 26850 2 28 . 1 1 8 8 ALA CA C 13 54.192 . . . . . . . 13 ALA CA . 26850 2 29 . 1 1 8 8 ALA CB C 13 18.690 . . . . . . . 13 ALA CB . 26850 2 30 . 1 1 8 8 ALA N N 15 122.145 . . . . . . . 13 ALA N . 26850 2 31 . 1 1 9 9 GLU H H 1 8.102 . . . . . . . 14 GLU HN . 26850 2 32 . 1 1 9 9 GLU C C 13 178.110 . . . . . . . 14 GLU CO . 26850 2 33 . 1 1 9 9 GLU CA C 13 58.151 . . . . . . . 14 GLU CA . 26850 2 34 . 1 1 9 9 GLU CB C 13 30.008 . . . . . . . 14 GLU CB . 26850 2 35 . 1 1 9 9 GLU N N 15 118.905 . . . . . . . 14 GLU N . 26850 2 36 . 1 1 10 10 PHE H H 1 8.284 . . . . . . . 15 PHE HN . 26850 2 37 . 1 1 10 10 PHE C C 13 176.607 . . . . . . . 15 PHE CO . 26850 2 38 . 1 1 10 10 PHE CA C 13 59.888 . . . . . . . 15 PHE CA . 26850 2 39 . 1 1 10 10 PHE CB C 13 39.422 . . . . . . . 15 PHE CB . 26850 2 40 . 1 1 10 10 PHE N N 15 121.076 . . . . . . . 15 PHE N . 26850 2 41 . 1 1 11 11 VAL H H 1 8.051 . . . . . . . 16 VAL HN . 26850 2 42 . 1 1 11 11 VAL C C 13 177.384 . . . . . . . 16 VAL CO . 26850 2 43 . 1 1 11 11 VAL CA C 13 64.955 . . . . . . . 16 VAL CA . 26850 2 44 . 1 1 11 11 VAL CB C 13 32.342 . . . . . . . 16 VAL CB . 26850 2 45 . 1 1 11 11 VAL N N 15 119.872 . . . . . . . 16 VAL N . 26850 2 46 . 1 1 12 12 GLN H H 1 7.880 . . . . . . . 17 GLN HN . 26850 2 47 . 1 1 12 12 GLN C C 13 177.300 . . . . . . . 17 GLN CO . 26850 2 48 . 1 1 12 12 GLN CA C 13 57.553 . . . . . . . 17 GLN CA . 26850 2 49 . 1 1 12 12 GLN CB C 13 28.512 . . . . . . . 17 GLN CB . 26850 2 50 . 1 1 12 12 GLN N N 15 120.530 . . . . . . . 17 GLN N . 26850 2 51 . 1 1 13 13 LEU H H 1 7.951 . . . . . . . 18 LEU HN . 26850 2 52 . 1 1 13 13 LEU C C 13 178.460 . . . . . . . 18 LEU CO . 26850 2 53 . 1 1 13 13 LEU CA C 13 56.911 . . . . . . . 18 LEU CA . 26850 2 54 . 1 1 13 13 LEU CB C 13 41.771 . . . . . . . 18 LEU CB . 26850 2 55 . 1 1 13 13 LEU N N 15 122.307 . . . . . . . 18 LEU N . 26850 2 56 . 1 1 14 14 LEU H H 1 7.980 . . . . . . . 19 LEU HN . 26850 2 57 . 1 1 14 14 LEU C C 13 178.709 . . . . . . . 19 LEU CO . 26850 2 58 . 1 1 14 14 LEU CA C 13 56.713 . . . . . . . 19 LEU CA . 26850 2 59 . 1 1 14 14 LEU CB C 13 41.137 . . . . . . . 19 LEU CB . 26850 2 60 . 1 1 14 14 LEU N N 15 120.103 . . . . . . . 19 LEU N . 26850 2 61 . 1 1 15 15 LYS H H 1 7.959 . . . . . . . 20 LYS HN . 26850 2 62 . 1 1 15 15 LYS C C 13 178.214 . . . . . . . 20 LYS CO . 26850 2 63 . 1 1 15 15 LYS CA C 13 57.778 . . . . . . . 20 LYS CA . 26850 2 64 . 1 1 15 15 LYS CB C 13 32.535 . . . . . . . 20 LYS CB . 26850 2 65 . 1 1 15 15 LYS N N 15 119.717 . . . . . . . 20 LYS N . 26850 2 66 . 1 1 16 16 GLU H H 1 8.092 . . . . . . . 21 GLU HN . 26850 2 67 . 1 1 16 16 GLU C C 13 178.069 . . . . . . . 21 GLU CO . 26850 2 68 . 1 1 16 16 GLU CA C 13 57.756 . . . . . . . 21 GLU CA . 26850 2 69 . 1 1 16 16 GLU CB C 13 29.741 . . . . . . . 21 GLU CB . 26850 2 70 . 1 1 16 16 GLU N N 15 120.658 . . . . . . . 21 GLU N . 26850 2 71 . 1 1 17 17 ILE H H 1 8.005 . . . . . . . 22 ILE HN . 26850 2 72 . 1 1 17 17 ILE C C 13 177.417 . . . . . . . 22 ILE CO . 26850 2 73 . 1 1 17 17 ILE CA C 13 62.722 . . . . . . . 22 ILE CA . 26850 2 74 . 1 1 17 17 ILE CB C 13 38.542 . . . . . . . 22 ILE CB . 26850 2 75 . 1 1 17 17 ILE N N 15 120.298 . . . . . . . 22 ILE N . 26850 2 76 . 1 1 19 19 LYS H H 1 8.007 . . . . . . . 24 LYS HN . 26850 2 77 . 1 1 19 19 LYS C C 13 177.212 . . . . . . . 24 LYS CO . 26850 2 78 . 1 1 19 19 LYS CA C 13 57.184 . . . . . . . 24 LYS CA . 26850 2 79 . 1 1 19 19 LYS CB C 13 32.899 . . . . . . . 24 LYS CB . 26850 2 80 . 1 1 19 19 LYS N N 15 120.632 . . . . . . . 24 LYS N . 26850 2 81 . 1 1 20 20 GLU H H 1 8.220 . . . . . . . 25 GLU HN . 26850 2 82 . 1 1 20 20 GLU C C 13 176.612 . . . . . . . 25 GLU CO . 26850 2 83 . 1 1 20 20 GLU CA C 13 56.979 . . . . . . . 25 GLU CA . 26850 2 84 . 1 1 20 20 GLU CB C 13 29.936 . . . . . . . 25 GLU CB . 26850 2 85 . 1 1 20 20 GLU N N 15 119.775 . . . . . . . 25 GLU N . 26850 2 86 . 1 1 21 21 ASN H H 1 8.328 . . . . . . . 26 ASN HN . 26850 2 87 . 1 1 21 21 ASN C C 13 175.387 . . . . . . . 26 ASN CO . 26850 2 88 . 1 1 21 21 ASN CA C 13 53.590 . . . . . . . 26 ASN CA . 26850 2 89 . 1 1 21 21 ASN CB C 13 38.796 . . . . . . . 26 ASN CB . 26850 2 90 . 1 1 21 21 ASN N N 15 118.928 . . . . . . . 26 ASN N . 26850 2 91 . 1 1 22 22 VAL H H 1 7.969 . . . . . . . 27 VAL HN . 26850 2 92 . 1 1 22 22 VAL C C 13 175.967 . . . . . . . 27 VAL CO . 26850 2 93 . 1 1 22 22 VAL CA C 13 62.401 . . . . . . . 27 VAL CA . 26850 2 94 . 1 1 22 22 VAL CB C 13 32.646 . . . . . . . 27 VAL CB . 26850 2 95 . 1 1 22 22 VAL N N 15 120.112 . . . . . . . 27 VAL N . 26850 2 96 . 1 1 23 23 ALA H H 1 8.336 . . . . . . . 28 ALA HN . 26850 2 97 . 1 1 23 23 ALA C C 13 177.590 . . . . . . . 28 ALA CO . 26850 2 98 . 1 1 23 23 ALA CA C 13 52.518 . . . . . . . 28 ALA CA . 26850 2 99 . 1 1 23 23 ALA CB C 13 19.245 . . . . . . . 28 ALA CB . 26850 2 100 . 1 1 23 23 ALA N N 15 127.096 . . . . . . . 28 ALA N . 26850 2 101 . 1 1 24 24 ALA H H 1 8.271 . . . . . . . 29 ALA HN . 26850 2 102 . 1 1 24 24 ALA C C 13 178.088 . . . . . . . 29 ALA CO . 26850 2 103 . 1 1 24 24 ALA CA C 13 52.619 . . . . . . . 29 ALA CA . 26850 2 104 . 1 1 24 24 ALA CB C 13 19.153 . . . . . . . 29 ALA CB . 26850 2 105 . 1 1 24 24 ALA N N 15 123.512 . . . . . . . 29 ALA N . 26850 2 106 . 1 1 25 25 THR H H 1 8.016 . . . . . . . 30 THR HN . 26850 2 107 . 1 1 25 25 THR C C 13 174.894 . . . . . . . 30 THR CO . 26850 2 108 . 1 1 25 25 THR CA C 13 61.775 . . . . . . . 30 THR CA . 26850 2 109 . 1 1 25 25 THR CB C 13 69.865 . . . . . . . 30 THR CB . 26850 2 110 . 1 1 25 25 THR N N 15 112.396 . . . . . . . 30 THR N . 26850 2 111 . 1 1 26 26 ASP H H 1 8.356 . . . . . . . 31 ASP HN . 26850 2 112 . 1 1 26 26 ASP C C 13 176.462 . . . . . . . 31 ASP CO . 26850 2 113 . 1 1 26 26 ASP CA C 13 55.287 . . . . . . . 31 ASP CA . 26850 2 114 . 1 1 26 26 ASP CB C 13 41.059 . . . . . . . 31 ASP CB . 26850 2 115 . 1 1 26 26 ASP N N 15 121.863 . . . . . . . 31 ASP N . 26850 2 116 . 1 1 27 27 ASP H H 1 8.279 . . . . . . . 32 ASP HN . 26850 2 117 . 1 1 27 27 ASP C C 13 177.005 . . . . . . . 32 ASP CO . 26850 2 118 . 1 1 27 27 ASP CA C 13 55.135 . . . . . . . 32 ASP CA . 26850 2 119 . 1 1 27 27 ASP CB C 13 41.004 . . . . . . . 32 ASP CB . 26850 2 120 . 1 1 27 27 ASP N N 15 120.092 . . . . . . . 32 ASP N . 26850 2 121 . 1 1 28 28 VAL H H 1 7.943 . . . . . . . 33 VAL HN . 26850 2 122 . 1 1 28 28 VAL C C 13 176.777 . . . . . . . 33 VAL CO . 26850 2 123 . 1 1 28 28 VAL CA C 13 63.543 . . . . . . . 33 VAL CA . 26850 2 124 . 1 1 28 28 VAL CB C 13 32.480 . . . . . . . 33 VAL CB . 26850 2 125 . 1 1 28 28 VAL N N 15 120.125 . . . . . . . 33 VAL N . 26850 2 126 . 1 1 29 29 LEU H H 1 8.207 . . . . . . . 34 LEU HN . 26850 2 127 . 1 1 29 29 LEU C C 13 177.825 . . . . . . . 34 LEU CO . 26850 2 128 . 1 1 29 29 LEU CA C 13 56.437 . . . . . . . 34 LEU CA . 26850 2 129 . 1 1 29 29 LEU CB C 13 41.739 . . . . . . . 34 LEU CB . 26850 2 130 . 1 1 29 29 LEU N N 15 123.496 . . . . . . . 34 LEU N . 26850 2 131 . 1 1 30 30 ASP H H 1 8.146 . . . . . . . 35 ASP HN . 26850 2 132 . 1 1 30 30 ASP C C 13 177.670 . . . . . . . 35 ASP CO . 26850 2 133 . 1 1 30 30 ASP CA C 13 55.871 . . . . . . . 35 ASP CA . 26850 2 134 . 1 1 30 30 ASP CB C 13 40.902 . . . . . . . 35 ASP CB . 26850 2 135 . 1 1 30 30 ASP N N 15 120.136 . . . . . . . 35 ASP N . 26850 2 136 . 1 1 31 31 VAL H H 1 7.784 . . . . . . . 36 VAL HN . 26850 2 137 . 1 1 31 31 VAL C C 13 177.379 . . . . . . . 36 VAL CO . 26850 2 138 . 1 1 31 31 VAL CA C 13 63.764 . . . . . . . 36 VAL CA . 26850 2 139 . 1 1 31 31 VAL CB C 13 32.250 . . . . . . . 36 VAL CB . 26850 2 140 . 1 1 31 31 VAL N N 15 119.549 . . . . . . . 36 VAL N . 26850 2 141 . 1 1 32 32 LEU H H 1 8.182 . . . . . . . 37 LEU HN . 26850 2 142 . 1 1 32 32 LEU C C 13 178.229 . . . . . . . 37 LEU CO . 26850 2 143 . 1 1 32 32 LEU CA C 13 56.437 . . . . . . . 37 LEU CA . 26850 2 144 . 1 1 32 32 LEU CB C 13 41.983 . . . . . . . 37 LEU CB . 26850 2 145 . 1 1 32 32 LEU N N 15 122.996 . . . . . . . 37 LEU N . 26850 2 146 . 1 1 33 33 LEU H H 1 8.202 . . . . . . . 38 LEU HN . 26850 2 147 . 1 1 33 33 LEU C C 13 178.346 . . . . . . . 38 LEU CO . 26850 2 148 . 1 1 33 33 LEU CA C 13 56.463 . . . . . . . 38 LEU CA . 26850 2 149 . 1 1 33 33 LEU CB C 13 41.901 . . . . . . . 38 LEU CB . 26850 2 150 . 1 1 33 33 LEU N N 15 120.974 . . . . . . . 38 LEU N . 26850 2 151 . 1 1 34 34 GLU H H 1 8.080 . . . . . . . 39 GLU HN . 26850 2 152 . 1 1 34 34 GLU C C 13 177.135 . . . . . . . 39 GLU CO . 26850 2 153 . 1 1 34 34 GLU CA C 13 57.735 . . . . . . . 39 GLU CA . 26850 2 154 . 1 1 34 34 GLU CB C 13 29.892 . . . . . . . 39 GLU CB . 26850 2 155 . 1 1 34 34 GLU N N 15 119.611 . . . . . . . 39 GLU N . 26850 2 156 . 1 1 35 35 HIS H H 1 7.983 . . . . . . . 40 HIS HN . 26850 2 157 . 1 1 35 35 HIS C C 13 175.709 . . . . . . . 40 HIS CO . 26850 2 158 . 1 1 35 35 HIS CA C 13 57.233 . . . . . . . 40 HIS CA . 26850 2 159 . 1 1 35 35 HIS CB C 13 30.432 . . . . . . . 40 HIS CB . 26850 2 160 . 1 1 35 35 HIS N N 15 117.983 . . . . . . . 40 HIS N . 26850 2 161 . 1 1 36 36 PHE H H 1 8.033 . . . . . . . 41 PHE HN . 26850 2 162 . 1 1 36 36 PHE C C 13 175.924 . . . . . . . 41 PHE CO . 26850 2 163 . 1 1 36 36 PHE CA C 13 58.576 . . . . . . . 41 PHE CA . 26850 2 164 . 1 1 36 36 PHE CB C 13 39.817 . . . . . . . 41 PHE CB . 26850 2 165 . 1 1 36 36 PHE N N 15 119.429 . . . . . . . 41 PHE N . 26850 2 166 . 1 1 37 37 VAL H H 1 7.940 . . . . . . . 42 VAL HN . 26850 2 167 . 1 1 37 37 VAL C C 13 175.724 . . . . . . . 42 VAL CO . 26850 2 168 . 1 1 37 37 VAL CA C 13 62.579 . . . . . . . 42 VAL CA . 26850 2 169 . 1 1 37 37 VAL CB C 13 32.857 . . . . . . . 42 VAL CB . 26850 2 170 . 1 1 37 37 VAL N N 15 120.972 . . . . . . . 42 VAL N . 26850 2 171 . 1 1 38 38 LYS H H 1 8.158 . . . . . . . 43 LYS HN . 26850 2 172 . 1 1 38 38 LYS C C 13 176.536 . . . . . . . 43 LYS CO . 26850 2 173 . 1 1 38 38 LYS CA C 13 56.375 . . . . . . . 43 LYS CA . 26850 2 174 . 1 1 38 38 LYS CB C 13 33.114 . . . . . . . 43 LYS CB . 26850 2 175 . 1 1 38 38 LYS N N 15 124.737 . . . . . . . 43 LYS N . 26850 2 176 . 1 1 39 39 ILE H H 1 8.198 . . . . . . . 44 ILE HN . 26850 2 177 . 1 1 39 39 ILE C C 13 176.007 . . . . . . . 44 ILE CO . 26850 2 178 . 1 1 39 39 ILE CA C 13 61.349 . . . . . . . 44 ILE CA . 26850 2 179 . 1 1 39 39 ILE CB C 13 38.567 . . . . . . . 44 ILE CB . 26850 2 180 . 1 1 39 39 ILE N N 15 122.992 . . . . . . . 44 ILE N . 26850 2 181 . 1 1 40 40 THR H H 1 7.741 . . . . . . . 45 THR HN . 26850 2 182 . 1 1 40 40 THR C C 13 179.316 . . . . . . . 45 THR CO . 26850 2 183 . 1 1 40 40 THR CA C 13 63.149 . . . . . . . 45 THR CA . 26850 2 184 . 1 1 40 40 THR CB C 13 70.629 . . . . . . . 45 THR CB . 26850 2 185 . 1 1 40 40 THR N N 15 123.351 . . . . . . . 45 THR N . 26850 2 stop_ save_