################################### # 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 27647 _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' . . . 27647 1 2 '3D HNCACB' . . . 27647 1 3 '3D CBCA(CO)NH' . . . 27647 1 4 '3D HNCO' . . . 27647 1 5 '3D HN(CA)CO' . . . 27647 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 3 $SPARKY . . 27647 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 THR C C 13 174.564 . . . . . . . . 85 T C . 27647 1 2 . 1 1 2 2 THR CA C 13 61.983 . . . . . . . . 85 T CA . 27647 1 3 . 1 1 2 2 THR CB C 13 69.951 . . . . . . . . 85 T CB . 27647 1 4 . 1 1 3 3 VAL H H 1 8.294 . . . . . . . . 86 V H . 27647 1 5 . 1 1 3 3 VAL C C 13 176.071 . . . . . . . . 86 V C . 27647 1 6 . 1 1 3 3 VAL CA C 13 62.355 . . . . . . . . 86 V CA . 27647 1 7 . 1 1 3 3 VAL CB C 13 32.632 . . . . . . . . 86 V CB . 27647 1 8 . 1 1 3 3 VAL N N 15 123.147 . . . . . . . . 86 V N . 27647 1 9 . 1 1 4 4 GLN H H 1 8.502 . . . . . . . . 87 Q H . 27647 1 10 . 1 1 4 4 GLN C C 13 175.942 . . . . . . . . 87 Q C . 27647 1 11 . 1 1 4 4 GLN CA C 13 55.763 . . . . . . . . 87 Q CA . 27647 1 12 . 1 1 4 4 GLN CB C 13 29.300 . . . . . . . . 87 Q CB . 27647 1 13 . 1 1 4 4 GLN N N 15 124.742 . . . . . . . . 87 Q N . 27647 1 14 . 1 1 5 5 SER H H 1 8.375 . . . . . . . . 88 S H . 27647 1 15 . 1 1 5 5 SER C C 13 174.502 . . . . . . . . 88 S C . 27647 1 16 . 1 1 5 5 SER CA C 13 58.379 . . . . . . . . 88 S CA . 27647 1 17 . 1 1 5 5 SER CB C 13 63.755 . . . . . . . . 88 S CB . 27647 1 18 . 1 1 5 5 SER N N 15 117.755 . . . . . . . . 88 S N . 27647 1 19 . 1 1 6 6 SER H H 1 8.420 . . . . . . . . 89 S H . 27647 1 20 . 1 1 6 6 SER C C 13 174.452 . . . . . . . . 89 S C . 27647 1 21 . 1 1 6 6 SER CA C 13 58.251 . . . . . . . . 89 S CA . 27647 1 22 . 1 1 6 6 SER CB C 13 63.823 . . . . . . . . 89 S CB . 27647 1 23 . 1 1 6 6 SER N N 15 118.154 . . . . . . . . 89 S N . 27647 1 24 . 1 1 7 7 ALA H H 1 8.304 . . . . . . . . 90 A H . 27647 1 25 . 1 1 7 7 ALA C C 13 178.181 . . . . . . . . 90 A C . 27647 1 26 . 1 1 7 7 ALA CA C 13 53.129 . . . . . . . . 90 A CA . 27647 1 27 . 1 1 7 7 ALA CB C 13 18.941 . . . . . . . . 90 A CB . 27647 1 28 . 1 1 7 7 ALA N N 15 125.814 . . . . . . . . 90 A N . 27647 1 29 . 1 1 8 8 LYS H H 1 8.121 . . . . . . . . 91 K H . 27647 1 30 . 1 1 8 8 LYS C C 13 176.616 . . . . . . . . 91 K C . 27647 1 31 . 1 1 8 8 LYS CA C 13 56.878 . . . . . . . . 91 K CA . 27647 1 32 . 1 1 8 8 LYS CB C 13 32.781 . . . . . . . . 91 K CB . 27647 1 33 . 1 1 8 8 LYS N N 15 119.402 . . . . . . . . 91 K N . 27647 1 34 . 1 1 9 9 ASP H H 1 8.082 . . . . . . . . 92 D H . 27647 1 35 . 1 1 9 9 ASP C C 13 176.505 . . . . . . . . 92 D C . 27647 1 36 . 1 1 9 9 ASP CA C 13 54.537 . . . . . . . . 92 D CA . 27647 1 37 . 1 1 9 9 ASP CB C 13 40.844 . . . . . . . . 92 D CB . 27647 1 38 . 1 1 9 9 ASP N N 15 120.484 . . . . . . . . 92 D N . 27647 1 39 . 1 1 10 10 LEU H H 1 8.019 . . . . . . . . 93 L H . 27647 1 40 . 1 1 10 10 LEU C C 13 177.782 . . . . . . . . 93 L C . 27647 1 41 . 1 1 10 10 LEU CA C 13 55.799 . . . . . . . . 93 L CA . 27647 1 42 . 1 1 10 10 LEU CB C 13 42.045 . . . . . . . . 93 L CB . 27647 1 43 . 1 1 10 10 LEU N N 15 122.357 . . . . . . . . 93 L N . 27647 1 44 . 1 1 11 11 LYS H H 1 8.102 . . . . . . . . 94 K H . 27647 1 45 . 1 1 11 11 LYS C C 13 176.910 . . . . . . . . 94 K C . 27647 1 46 . 1 1 11 11 LYS CA C 13 56.934 . . . . . . . . 94 K CA . 27647 1 47 . 1 1 11 11 LYS CB C 13 32.329 . . . . . . . . 94 K CB . 27647 1 48 . 1 1 11 11 LYS N N 15 120.334 . . . . . . . . 94 K N . 27647 1 49 . 1 1 12 12 ARG H H 1 7.949 . . . . . . . . 95 R H . 27647 1 50 . 1 1 12 12 ARG C C 13 176.222 . . . . . . . . 95 R C . 27647 1 51 . 1 1 12 12 ARG CA C 13 56.483 . . . . . . . . 95 R CA . 27647 1 52 . 1 1 12 12 ARG CB C 13 30.441 . . . . . . . . 95 R CB . 27647 1 53 . 1 1 12 12 ARG N N 15 120.507 . . . . . . . . 95 R N . 27647 1 54 . 1 1 13 13 LEU H H 1 8.004 . . . . . . . . 96 L H . 27647 1 55 . 1 1 13 13 LEU C C 13 177.125 . . . . . . . . 96 L C . 27647 1 56 . 1 1 13 13 LEU CA C 13 55.364 . . . . . . . . 96 L CA . 27647 1 57 . 1 1 13 13 LEU CB C 13 42.356 . . . . . . . . 96 L CB . 27647 1 58 . 1 1 13 13 LEU N N 15 122.162 . . . . . . . . 96 L N . 27647 1 59 . 1 1 14 14 PHE H H 1 8.133 . . . . . . . . 97 F H . 27647 1 60 . 1 1 14 14 PHE C C 13 175.777 . . . . . . . . 97 F C . 27647 1 61 . 1 1 14 14 PHE CA C 13 57.633 . . . . . . . . 97 F CA . 27647 1 62 . 1 1 14 14 PHE CB C 13 39.446 . . . . . . . . 97 F CB . 27647 1 63 . 1 1 14 14 PHE N N 15 120.059 . . . . . . . . 97 F N . 27647 1 64 . 1 1 15 15 SER H H 1 8.163 . . . . . . . . 98 S H . 27647 1 65 . 1 1 15 15 SER C C 13 174.780 . . . . . . . . 98 S C . 27647 1 66 . 1 1 15 15 SER CA C 13 58.303 . . . . . . . . 98 S CA . 27647 1 67 . 1 1 15 15 SER CB C 13 63.732 . . . . . . . . 98 S CB . 27647 1 68 . 1 1 15 15 SER N N 15 117.196 . . . . . . . . 98 S N . 27647 1 69 . 1 1 16 16 GLY H H 1 8.008 . . . . . . . . 99 G H . 27647 1 70 . 1 1 16 16 GLY C C 13 174.184 . . . . . . . . 99 G C . 27647 1 71 . 1 1 16 16 GLY CA C 13 45.402 . . . . . . . . 99 G CA . 27647 1 72 . 1 1 16 16 GLY N N 15 110.398 . . . . . . . . 99 G N . 27647 1 73 . 1 1 17 17 THR H H 1 8.005 . . . . . . . . 100 T H . 27647 1 74 . 1 1 17 17 THR C C 13 174.392 . . . . . . . . 100 T C . 27647 1 75 . 1 1 17 17 THR CA C 13 61.967 . . . . . . . . 100 T CA . 27647 1 76 . 1 1 17 17 THR CB C 13 69.630 . . . . . . . . 100 T CB . 27647 1 77 . 1 1 17 17 THR N N 15 113.526 . . . . . . . . 100 T N . 27647 1 78 . 1 1 18 18 GLN H H 1 8.348 . . . . . . . . 101 Q H . 27647 1 79 . 1 1 18 18 GLN C C 13 175.618 . . . . . . . . 101 Q C . 27647 1 80 . 1 1 18 18 GLN CA C 13 55.576 . . . . . . . . 101 Q CA . 27647 1 81 . 1 1 18 18 GLN CB C 13 29.275 . . . . . . . . 101 Q CB . 27647 1 82 . 1 1 18 18 GLN N N 15 122.779 . . . . . . . . 101 Q N . 27647 1 83 . 1 1 19 19 ILE H H 1 8.145 . . . . . . . . 102 I H . 27647 1 84 . 1 1 19 19 ILE C C 13 176.069 . . . . . . . . 102 I C . 27647 1 85 . 1 1 19 19 ILE CA C 13 61.105 . . . . . . . . 102 I CA . 27647 1 86 . 1 1 19 19 ILE CB C 13 38.712 . . . . . . . . 102 I CB . 27647 1 87 . 1 1 19 19 ILE N N 15 122.094 . . . . . . . . 102 I N . 27647 1 88 . 1 1 20 20 SER H H 1 8.321 . . . . . . . . 103 S H . 27647 1 89 . 1 1 20 20 SER C C 13 174.520 . . . . . . . . 103 S C . 27647 1 90 . 1 1 20 20 SER CA C 13 58.112 . . . . . . . . 103 S CA . 27647 1 91 . 1 1 20 20 SER CB C 13 63.801 . . . . . . . . 103 S CB . 27647 1 92 . 1 1 20 20 SER N N 15 119.549 . . . . . . . . 103 S N . 27647 1 93 . 1 1 21 21 THR H H 1 8.129 . . . . . . . . 104 T H . 27647 1 94 . 1 1 21 21 THR C C 13 174.215 . . . . . . . . 104 T C . 27647 1 95 . 1 1 21 21 THR CA C 13 61.765 . . . . . . . . 104 T CA . 27647 1 96 . 1 1 21 21 THR CB C 13 69.588 . . . . . . . . 104 T CB . 27647 1 97 . 1 1 21 21 THR N N 15 116.215 . . . . . . . . 104 T N . 27647 1 98 . 1 1 22 22 ILE H H 1 8.003 . . . . . . . . 105 I H . 27647 1 99 . 1 1 22 22 ILE C C 13 175.488 . . . . . . . . 105 I C . 27647 1 100 . 1 1 22 22 ILE CA C 13 60.910 . . . . . . . . 105 I CA . 27647 1 101 . 1 1 22 22 ILE CB C 13 38.770 . . . . . . . . 105 I CB . 27647 1 102 . 1 1 22 22 ILE N N 15 122.736 . . . . . . . . 105 I N . 27647 1 103 . 1 1 23 23 ALA H H 1 8.315 . . . . . . . . 106 A H . 27647 1 104 . 1 1 23 23 ALA C C 13 177.346 . . . . . . . . 106 A C . 27647 1 105 . 1 1 23 23 ALA CA C 13 52.213 . . . . . . . . 106 A CA . 27647 1 106 . 1 1 23 23 ALA CB C 13 19.361 . . . . . . . . 106 A CB . 27647 1 107 . 1 1 23 23 ALA N N 15 128.578 . . . . . . . . 106 A N . 27647 1 108 . 1 1 24 24 GLU H H 1 8.372 . . . . . . . . 107 E H . 27647 1 109 . 1 1 24 24 GLU C C 13 176.497 . . . . . . . . 107 E C . 27647 1 110 . 1 1 24 24 GLU CA C 13 56.712 . . . . . . . . 107 E CA . 27647 1 111 . 1 1 24 24 GLU CB C 13 30.267 . . . . . . . . 107 E CB . 27647 1 112 . 1 1 24 24 GLU N N 15 121.032 . . . . . . . . 107 E N . 27647 1 113 . 1 1 25 25 SEP H H 1 8.537 . . . . . . . . 108 X H . 27647 1 114 . 1 1 25 25 SEP C C 13 173.753 . . . . . . . . 108 X c . 27647 1 115 . 1 1 25 25 SEP CA C 13 57.265 . . . . . . . . 108 X CA . 27647 1 116 . 1 1 25 25 SEP CB C 13 66.344 . . . . . . . . 108 X CB . 27647 1 117 . 1 1 25 25 SEP N N 15 116.138 . . . . . . . . 108 X N . 27647 1 118 . 1 1 26 26 GLU H H 1 8.296 . . . . . . . . 109 E H . 27647 1 119 . 1 1 26 26 GLU C C 13 175.763 . . . . . . . . 109 E C . 27647 1 120 . 1 1 26 26 GLU CA C 13 56.063 . . . . . . . . 109 E CA . 27647 1 121 . 1 1 26 26 GLU CB C 13 30.220 . . . . . . . . 109 E CB . 27647 1 122 . 1 1 26 26 GLU N N 15 122.144 . . . . . . . . 109 E N . 27647 1 123 . 1 1 27 27 ASP H H 1 8.294 . . . . . . . . 110 D H . 27647 1 124 . 1 1 27 27 ASP C C 13 176.268 . . . . . . . . 110 D C . 27647 1 125 . 1 1 27 27 ASP CA C 13 54.121 . . . . . . . . 110 D CA . 27647 1 126 . 1 1 27 27 ASP CB C 13 41.237 . . . . . . . . 110 D CB . 27647 1 127 . 1 1 27 27 ASP N N 15 121.869 . . . . . . . . 110 D N . 27647 1 128 . 1 1 28 28 SEP H H 1 8.630 . . . . . . . . 111 X H . 27647 1 129 . 1 1 28 28 SEP C C 13 174.070 . . . . . . . . 111 X C . 27647 1 130 . 1 1 28 28 SEP CA C 13 57.628 . . . . . . . . 111 X CA . 27647 1 131 . 1 1 28 28 SEP CB C 13 66.348 . . . . . . . . 111 X CB . 27647 1 132 . 1 1 28 28 SEP N N 15 117.211 . . . . . . . . 111 X N . 27647 1 133 . 1 1 29 29 GLN H H 1 8.375 . . . . . . . . 112 Q H . 27647 1 134 . 1 1 29 29 GLN C C 13 175.664 . . . . . . . . 112 Q C . 27647 1 135 . 1 1 29 29 GLN CA C 13 55.534 . . . . . . . . 112 Q CA . 27647 1 136 . 1 1 29 29 GLN CB C 13 29.386 . . . . . . . . 112 Q CB . 27647 1 137 . 1 1 29 29 GLN N N 15 121.614 . . . . . . . . 112 Q N . 27647 1 138 . 1 1 30 30 GLU H H 1 8.238 . . . . . . . . 113 E H . 27647 1 139 . 1 1 30 30 GLU C C 13 176.260 . . . . . . . . 113 E C . 27647 1 140 . 1 1 30 30 GLU CA C 13 56.472 . . . . . . . . 113 E CA . 27647 1 141 . 1 1 30 30 GLU CB C 13 30.210 . . . . . . . . 113 E CB . 27647 1 142 . 1 1 30 30 GLU N N 15 121.999 . . . . . . . . 113 E N . 27647 1 143 . 1 1 31 31 SEP H H 1 8.619 . . . . . . . . 114 X H . 27647 1 144 . 1 1 31 31 SEP C C 13 173.620 . . . . . . . . 114 X C . 27647 1 145 . 1 1 31 31 SEP CA C 13 56.888 . . . . . . . . 114 X CA . 27647 1 146 . 1 1 31 31 SEP CB C 13 66.252 . . . . . . . . 114 X CB . 27647 1 147 . 1 1 31 31 SEP N N 15 117.467 . . . . . . . . 114 X N . 27647 1 148 . 1 1 32 32 VAL H H 1 8.187 . . . . . . . . 115 V H . 27647 1 149 . 1 1 32 32 VAL C C 13 175.511 . . . . . . . . 115 V C . 27647 1 150 . 1 1 32 32 VAL CA C 13 61.854 . . . . . . . . 115 V CA . 27647 1 151 . 1 1 32 32 VAL CB C 13 33.090 . . . . . . . . 115 V CB . 27647 1 152 . 1 1 32 32 VAL N N 15 121.430 . . . . . . . . 115 V N . 27647 1 153 . 1 1 33 33 ASP H H 1 8.361 . . . . . . . . 116 D H . 27647 1 154 . 1 1 33 33 ASP C C 13 175.503 . . . . . . . . 116 D C . 27647 1 155 . 1 1 33 33 ASP CA C 13 53.973 . . . . . . . . 116 D CA . 27647 1 156 . 1 1 33 33 ASP CB C 13 41.414 . . . . . . . . 116 D CB . 27647 1 157 . 1 1 33 33 ASP N N 15 124.375 . . . . . . . . 116 D N . 27647 1 158 . 1 1 34 34 SEP H H 1 8.606 . . . . . . . . 117 X H . 27647 1 159 . 1 1 34 34 SEP C C 13 174.094 . . . . . . . . 117 X C . 27647 1 160 . 1 1 34 34 SEP CA C 13 57.843 . . . . . . . . 117 X CA . 27647 1 161 . 1 1 34 34 SEP CB C 13 66.258 . . . . . . . . 117 X CB . 27647 1 162 . 1 1 34 34 SEP N N 15 116.565 . . . . . . . . 117 X N . 27647 1 163 . 1 1 35 35 ASP H H 1 8.459 . . . . . . . . 118 D H . 27647 1 164 . 1 1 35 35 ASP C C 13 176.714 . . . . . . . . 118 D C . 27647 1 165 . 1 1 35 35 ASP CA C 13 54.495 . . . . . . . . 118 D CA . 27647 1 166 . 1 1 35 35 ASP CB C 13 41.044 . . . . . . . . 118 D CB . 27647 1 167 . 1 1 35 35 ASP N N 15 122.457 . . . . . . . . 118 D N . 27647 1 168 . 1 1 36 36 THR H H 1 8.043 . . . . . . . . 119 T H . 27647 1 169 . 1 1 36 36 THR C C 13 175.003 . . . . . . . . 119 T C . 27647 1 170 . 1 1 36 36 THR CA C 13 63.411 . . . . . . . . 119 T CA . 27647 1 171 . 1 1 36 36 THR CB C 13 69.161 . . . . . . . . 119 T CB . 27647 1 172 . 1 1 36 36 THR N N 15 115.133 . . . . . . . . 119 T N . 27647 1 173 . 1 1 37 37 ASP H H 1 8.330 . . . . . . . . 120 D H . 27647 1 174 . 1 1 37 37 ASP C C 13 176.941 . . . . . . . . 120 D C . 27647 1 175 . 1 1 37 37 ASP CA C 13 55.138 . . . . . . . . 120 D CA . 27647 1 176 . 1 1 37 37 ASP CB C 13 41.004 . . . . . . . . 120 D CB . 27647 1 177 . 1 1 37 37 ASP N N 15 122.512 . . . . . . . . 120 D N . 27647 1 178 . 1 1 38 38 SER H H 1 8.185 . . . . . . . . 121 S H . 27647 1 179 . 1 1 38 38 SER C C 13 175.756 . . . . . . . . 121 S C . 27647 1 180 . 1 1 38 38 SER CA C 13 59.987 . . . . . . . . 121 S CA . 27647 1 181 . 1 1 38 38 SER CB C 13 63.311 . . . . . . . . 121 S CB . 27647 1 182 . 1 1 38 38 SER N N 15 116.587 . . . . . . . . 121 S N . 27647 1 183 . 1 1 39 39 GLN H H 1 8.317 . . . . . . . . 122 Q H . 27647 1 184 . 1 1 39 39 GLN C C 13 177.162 . . . . . . . . 122 Q C . 27647 1 185 . 1 1 39 39 GLN CA C 13 57.575 . . . . . . . . 122 Q CA . 27647 1 186 . 1 1 39 39 GLN CB C 13 28.397 . . . . . . . . 122 Q CB . 27647 1 187 . 1 1 39 39 GLN N N 15 121.553 . . . . . . . . 122 Q N . 27647 1 188 . 1 1 40 40 LYS H H 1 8.026 . . . . . . . . 123 K H . 27647 1 189 . 1 1 40 40 LYS C C 13 177.591 . . . . . . . . 123 K C . 27647 1 190 . 1 1 40 40 LYS CA C 13 57.739 . . . . . . . . 123 K CA . 27647 1 191 . 1 1 40 40 LYS CB C 13 32.422 . . . . . . . . 123 K CB . 27647 1 192 . 1 1 40 40 LYS N N 15 120.325 . . . . . . . . 123 K N . 27647 1 193 . 1 1 41 41 ARG H H 1 8.029 . . . . . . . . 124 R H . 27647 1 194 . 1 1 41 41 ARG C C 13 177.132 . . . . . . . . 124 R C . 27647 1 195 . 1 1 41 41 ARG CA C 13 57.616 . . . . . . . . 124 R CA . 27647 1 196 . 1 1 41 41 ARG CB C 13 30.087 . . . . . . . . 124 R CB . 27647 1 197 . 1 1 41 41 ARG N N 15 119.879 . . . . . . . . 124 R N . 27647 1 198 . 1 1 42 42 ARG H H 1 8.050 . . . . . . . . 125 R H . 27647 1 199 . 1 1 42 42 ARG C C 13 177.353 . . . . . . . . 125 R C . 27647 1 200 . 1 1 42 42 ARG CA C 13 57.534 . . . . . . . . 125 R CA . 27647 1 201 . 1 1 42 42 ARG CB C 13 30.251 . . . . . . . . 125 R CB . 27647 1 202 . 1 1 42 42 ARG N N 15 120.049 . . . . . . . . 125 R N . 27647 1 203 . 1 1 43 43 GLU H H 1 8.165 . . . . . . . . 126 E H . 27647 1 204 . 1 1 43 43 GLU C C 13 177.376 . . . . . . . . 126 E C . 27647 1 205 . 1 1 43 43 GLU CA C 13 57.780 . . . . . . . . 126 E CA . 27647 1 206 . 1 1 43 43 GLU CB C 13 29.677 . . . . . . . . 126 E CB . 27647 1 207 . 1 1 43 43 GLU N N 15 120.902 . . . . . . . . 126 E N . 27647 1 208 . 1 1 44 44 ILE H H 1 7.974 . . . . . . . . 127 I H . 27647 1 209 . 1 1 44 44 ILE C C 13 177.269 . . . . . . . . 127 I C . 27647 1 210 . 1 1 44 44 ILE CA C 13 62.488 . . . . . . . . 127 I CA . 27647 1 211 . 1 1 44 44 ILE CB C 13 38.310 . . . . . . . . 127 I CB . 27647 1 212 . 1 1 44 44 ILE N N 15 120.863 . . . . . . . . 127 I N . 27647 1 213 . 1 1 45 45 LEU H H 1 8.110 . . . . . . . . 128 L H . 27647 1 214 . 1 1 45 45 LEU C C 13 177.927 . . . . . . . . 128 L C . 27647 1 215 . 1 1 45 45 LEU CA C 13 56.080 . . . . . . . . 128 L CA . 27647 1 216 . 1 1 45 45 LEU CB C 13 41.988 . . . . . . . . 128 L CB . 27647 1 217 . 1 1 45 45 LEU N N 15 123.132 . . . . . . . . 128 L N . 27647 1 218 . 1 1 46 46 SER H H 1 7.967 . . . . . . . . 129 S H . 27647 1 219 . 1 1 46 46 SER C C 13 174.394 . . . . . . . . 129 S C . 27647 1 220 . 1 1 46 46 SER CA C 13 59.050 . . . . . . . . 129 S CA . 27647 1 221 . 1 1 46 46 SER CB C 13 63.474 . . . . . . . . 129 S CB . 27647 1 222 . 1 1 46 46 SER N N 15 114.694 . . . . . . . . 129 S N . 27647 1 223 . 1 1 47 47 ARG H H 1 7.880 . . . . . . . . 130 R H . 27647 1 224 . 1 1 47 47 ARG C C 13 175.996 . . . . . . . . 130 R C . 27647 1 225 . 1 1 47 47 ARG CA C 13 55.990 . . . . . . . . 130 R CA . 27647 1 226 . 1 1 47 47 ARG CB C 13 30.723 . . . . . . . . 130 R CB . 27647 1 227 . 1 1 47 47 ARG N N 15 121.620 . . . . . . . . 130 R N . 27647 1 228 . 1 1 48 48 ARG H H 1 8.105 . . . . . . . . 131 R H . 27647 1 229 . 1 1 48 48 ARG C C 13 174.257 . . . . . . . . 131 R C . 27647 1 230 . 1 1 48 48 ARG CA C 13 54.139 . . . . . . . . 131 R CA . 27647 1 231 . 1 1 48 48 ARG CB C 13 30.107 . . . . . . . . 131 R CB . 27647 1 232 . 1 1 48 48 ARG N N 15 122.665 . . . . . . . . 131 R N . 27647 1 233 . 1 1 49 49 PRO C C 13 176.823 . . . . . . . . 132 P C . 27647 1 234 . 1 1 50 50 SER H H 1 8.254 . . . . . . . . 133 S H . 27647 1 235 . 1 1 50 50 SER C C 13 174.352 . . . . . . . . 133 S C . 27647 1 236 . 1 1 50 50 SER CA C 13 58.265 . . . . . . . . 133 S CA . 27647 1 237 . 1 1 50 50 SER CB C 13 63.579 . . . . . . . . 133 S CB . 27647 1 238 . 1 1 50 50 SER N N 15 115.059 . . . . . . . . 133 S N . 27647 1 239 . 1 1 51 51 TYR H H 1 8.054 . . . . . . . . 134 Y H . 27647 1 240 . 1 1 51 51 TYR C C 13 175.481 . . . . . . . . 134 Y C . 27647 1 241 . 1 1 51 51 TYR CA C 13 58.091 . . . . . . . . 134 Y CA . 27647 1 242 . 1 1 51 51 TYR CB C 13 38.669 . . . . . . . . 134 Y CB . 27647 1 243 . 1 1 51 51 TYR N N 15 122.270 . . . . . . . . 134 Y N . 27647 1 244 . 1 1 52 52 ARG H H 1 7.983 . . . . . . . . 135 R H . 27647 1 245 . 1 1 52 52 ARG C C 13 175.503 . . . . . . . . 135 R C . 27647 1 246 . 1 1 52 52 ARG CA C 13 56.039 . . . . . . . . 135 R CA . 27647 1 247 . 1 1 52 52 ARG CB C 13 30.927 . . . . . . . . 135 R CB . 27647 1 248 . 1 1 52 52 ARG N N 15 122.415 . . . . . . . . 135 R N . 27647 1 249 . 1 1 53 53 LYS H H 1 8.139 . . . . . . . . 136 K H . 27647 1 250 . 1 1 53 53 LYS C C 13 176.214 . . . . . . . . 136 K C . 27647 1 251 . 1 1 53 53 LYS CA C 13 56.572 . . . . . . . . 136 K CA . 27647 1 252 . 1 1 53 53 LYS CB C 13 32.852 . . . . . . . . 136 K CB . 27647 1 253 . 1 1 53 53 LYS N N 15 122.793 . . . . . . . . 136 K N . 27647 1 254 . 1 1 54 54 ILE H H 1 8.070 . . . . . . . . 137 I H . 27647 1 255 . 1 1 54 54 ILE C C 13 176.046 . . . . . . . . 137 I C . 27647 1 256 . 1 1 54 54 ILE CA C 13 61.030 . . . . . . . . 137 I CA . 27647 1 257 . 1 1 54 54 ILE CB C 13 38.546 . . . . . . . . 137 I CB . 27647 1 258 . 1 1 54 54 ILE N N 15 122.495 . . . . . . . . 137 I N . 27647 1 259 . 1 1 55 55 LEU H H 1 8.206 . . . . . . . . 138 L H . 27647 1 260 . 1 1 55 55 LEU C C 13 176.841 . . . . . . . . 138 L C . 27647 1 261 . 1 1 55 55 LEU CA C 13 55.149 . . . . . . . . 138 L CA . 27647 1 262 . 1 1 55 55 LEU CB C 13 42.175 . . . . . . . . 138 L CB . 27647 1 263 . 1 1 55 55 LEU N N 15 125.754 . . . . . . . . 138 L N . 27647 1 264 . 1 1 56 56 ASN H H 1 8.276 . . . . . . . . 139 N H . 27647 1 265 . 1 1 56 56 ASN C C 13 174.643 . . . . . . . . 139 N C . 27647 1 266 . 1 1 56 56 ASN CA C 13 53.356 . . . . . . . . 139 N CA . 27647 1 267 . 1 1 56 56 ASN CB C 13 38.956 . . . . . . . . 139 N CB . 27647 1 268 . 1 1 56 56 ASN N N 15 119.177 . . . . . . . . 139 N N . 27647 1 269 . 1 1 57 57 ASP H H 1 8.218 . . . . . . . . 140 D H . 27647 1 270 . 1 1 57 57 ASP C C 13 176.218 . . . . . . . . 140 D C . 27647 1 271 . 1 1 57 57 ASP CA C 13 54.314 . . . . . . . . 140 D CA . 27647 1 272 . 1 1 57 57 ASP CB C 13 40.954 . . . . . . . . 140 D CB . 27647 1 273 . 1 1 57 57 ASP N N 15 120.410 . . . . . . . . 140 D N . 27647 1 274 . 1 1 58 58 LEU H H 1 8.154 . . . . . . . . 141 L H . 27647 1 275 . 1 1 58 58 LEU C C 13 177.644 . . . . . . . . 141 L C . 27647 1 276 . 1 1 58 58 LEU CA C 13 55.425 . . . . . . . . 141 L CA . 27647 1 277 . 1 1 58 58 LEU CB C 13 42.012 . . . . . . . . 141 L CB . 27647 1 278 . 1 1 58 58 LEU N N 15 122.308 . . . . . . . . 141 L N . 27647 1 279 . 1 1 59 59 SER H H 1 8.232 . . . . . . . . 142 S H . 27647 1 280 . 1 1 59 59 SER C C 13 174.704 . . . . . . . . 142 S C . 27647 1 281 . 1 1 59 59 SER CA C 13 58.640 . . . . . . . . 142 S CA . 27647 1 282 . 1 1 59 59 SER CB C 13 63.655 . . . . . . . . 142 S CB . 27647 1 283 . 1 1 59 59 SER N N 15 116.127 . . . . . . . . 142 S N . 27647 1 284 . 1 1 60 60 SER H H 1 8.201 . . . . . . . . 143 S H . 27647 1 285 . 1 1 60 60 SER C C 13 174.046 . . . . . . . . 143 S C . 27647 1 286 . 1 1 60 60 SER CA C 13 58.482 . . . . . . . . 143 S CA . 27647 1 287 . 1 1 60 60 SER CB C 13 63.726 . . . . . . . . 143 S CB . 27647 1 288 . 1 1 60 60 SER N N 15 117.407 . . . . . . . . 143 S N . 27647 1 289 . 1 1 61 61 ASP H H 1 8.197 . . . . . . . . 144 D H . 27647 1 290 . 1 1 61 61 ASP C C 13 175.365 . . . . . . . . 144 D C . 27647 1 291 . 1 1 61 61 ASP CA C 13 54.070 . . . . . . . . 144 D CA . 27647 1 292 . 1 1 61 61 ASP CB C 13 41.086 . . . . . . . . 144 D CB . 27647 1 293 . 1 1 61 61 ASP N N 15 121.887 . . . . . . . . 144 D N . 27647 1 294 . 1 1 62 62 ALA H H 1 8.014 . . . . . . . . 145 A H . 27647 1 295 . 1 1 62 62 ALA C C 13 175.243 . . . . . . . . 145 A C . 27647 1 296 . 1 1 62 62 ALA CA C 13 50.463 . . . . . . . . 145 A CA . 27647 1 297 . 1 1 62 62 ALA CB C 13 18.232 . . . . . . . . 145 A CB . 27647 1 298 . 1 1 62 62 ALA N N 15 124.974 . . . . . . . . 145 A N . 27647 1 299 . 1 1 63 63 PRO C C 13 177.587 . . . . . . . . 146 P C . 27647 1 300 . 1 1 64 64 GLY H H 1 8.372 . . . . . . . . 147 G H . 27647 1 301 . 1 1 64 64 GLY C C 13 173.721 . . . . . . . . 147 G C . 27647 1 302 . 1 1 64 64 GLY CA C 13 45.073 . . . . . . . . 147 G CA . 27647 1 303 . 1 1 64 64 GLY N N 15 109.049 . . . . . . . . 147 G N . 27647 1 304 . 1 1 65 65 VAL H H 1 7.816 . . . . . . . . 148 V H . 27647 1 305 . 1 1 65 65 VAL C C 13 174.348 . . . . . . . . 148 V C . 27647 1 306 . 1 1 65 65 VAL CA C 13 59.693 . . . . . . . . 148 V CA . 27647 1 307 . 1 1 65 65 VAL CB C 13 32.545 . . . . . . . . 148 V CB . 27647 1 308 . 1 1 65 65 VAL N N 15 120.770 . . . . . . . . 148 V N . 27647 1 309 . 1 1 67 67 ARG H H 1 8.359 . . . . . . . . 150 R H . 27647 1 310 . 1 1 67 67 ARG C C 13 176.168 . . . . . . . . 150 R C . 27647 1 311 . 1 1 67 67 ARG CA C 13 55.859 . . . . . . . . 150 R CA . 27647 1 312 . 1 1 67 67 ARG CB C 13 31.009 . . . . . . . . 150 R CB . 27647 1 313 . 1 1 67 67 ARG N N 15 122.075 . . . . . . . . 150 R N . 27647 1 314 . 1 1 68 68 ILE H H 1 8.230 . . . . . . . . 151 I H . 27647 1 315 . 1 1 68 68 ILE C C 13 176.038 . . . . . . . . 151 I C . 27647 1 316 . 1 1 68 68 ILE CA C 13 60.996 . . . . . . . . 151 I CA . 27647 1 317 . 1 1 68 68 ILE CB C 13 38.619 . . . . . . . . 151 I CB . 27647 1 318 . 1 1 68 68 ILE N N 15 123.141 . . . . . . . . 151 I N . 27647 1 319 . 1 1 69 69 GLU H H 1 8.486 . . . . . . . . 152 E H . 27647 1 320 . 1 1 69 69 GLU C C 13 176.054 . . . . . . . . 152 E C . 27647 1 321 . 1 1 69 69 GLU CA C 13 56.388 . . . . . . . . 152 E CA . 27647 1 322 . 1 1 69 69 GLU CB C 13 30.147 . . . . . . . . 152 E CB . 27647 1 323 . 1 1 69 69 GLU N N 15 125.007 . . . . . . . . 152 E N . 27647 1 324 . 1 1 70 70 GLU H H 1 8.346 . . . . . . . . 153 E H . 27647 1 325 . 1 1 70 70 GLU C C 13 176.095 . . . . . . . . 153 E C . 27647 1 326 . 1 1 70 70 GLU CA C 13 56.271 . . . . . . . . 153 E CA . 27647 1 327 . 1 1 70 70 GLU CB C 13 30.353 . . . . . . . . 153 E CB . 27647 1 328 . 1 1 70 70 GLU N N 15 122.010 . . . . . . . . 153 E N . 27647 1 329 . 1 1 71 71 GLU H H 1 8.383 . . . . . . . . 154 E H . 27647 1 330 . 1 1 71 71 GLU C C 13 175.969 . . . . . . . . 154 E C . 27647 1 331 . 1 1 71 71 GLU CA C 13 56.252 . . . . . . . . 154 E CA . 27647 1 332 . 1 1 71 71 GLU CB C 13 30.081 . . . . . . . . 154 E CB . 27647 1 333 . 1 1 71 71 GLU N N 15 122.465 . . . . . . . . 154 E N . 27647 1 334 . 1 1 72 72 LYS H H 1 8.329 . . . . . . . . 155 K H . 27647 1 335 . 1 1 72 72 LYS C C 13 176.386 . . . . . . . . 155 K C . 27647 1 336 . 1 1 72 72 LYS CA C 13 55.834 . . . . . . . . 155 K CA . 27647 1 337 . 1 1 72 72 LYS CB C 13 33.426 . . . . . . . . 155 K CB . 27647 1 338 . 1 1 72 72 LYS N N 15 123.136 . . . . . . . . 155 K N . 27647 1 339 . 1 1 73 73 SEP H H 1 8.723 . . . . . . . . 156 X H . 27647 1 340 . 1 1 73 73 SEP C C 13 173.876 . . . . . . . . 156 X C . 27647 1 341 . 1 1 73 73 SEP CA C 13 57.424 . . . . . . . . 156 X CA . 27647 1 342 . 1 1 73 73 SEP CB C 13 66.270 . . . . . . . . 156 X CB . 27647 1 343 . 1 1 73 73 SEP N N 15 118.044 . . . . . . . . 156 X N . 27647 1 344 . 1 1 74 74 GLU H H 1 8.350 . . . . . . . . 157 E H . 27647 1 345 . 1 1 74 74 GLU C C 13 175.544 . . . . . . . . 157 E C . 27647 1 346 . 1 1 74 74 GLU CA C 13 56.141 . . . . . . . . 157 E CA . 27647 1 347 . 1 1 74 74 GLU CB C 13 30.691 . . . . . . . . 157 E CB . 27647 1 348 . 1 1 74 74 GLU N N 15 122.086 . . . . . . . . 157 E N . 27647 1 349 . 1 1 75 75 GLU H H 1 8.124 . . . . . . . . 158 E H . 27647 1 350 . 1 1 75 75 GLU C C 13 176.214 . . . . . . . . 158 E C . 27647 1 351 . 1 1 75 75 GLU CA C 13 56.408 . . . . . . . . 158 E CA . 27647 1 352 . 1 1 75 75 GLU CB C 13 30.649 . . . . . . . . 158 E CB . 27647 1 353 . 1 1 75 75 GLU N N 15 122.713 . . . . . . . . 158 E N . 27647 1 354 . 1 1 76 76 GLU H H 1 8.430 . . . . . . . . 159 E H . 27647 1 355 . 1 1 76 76 GLU C C 13 175.748 . . . . . . . . 159 E C . 27647 1 356 . 1 1 76 76 GLU CA C 13 56.486 . . . . . . . . 159 E CA . 27647 1 357 . 1 1 76 76 GLU CB C 13 30.224 . . . . . . . . 159 E CB . 27647 1 358 . 1 1 76 76 GLU N N 15 122.832 . . . . . . . . 159 E N . 27647 1 359 . 1 1 77 77 THR H H 1 7.817 . . . . . . . . 160 T H . 27647 1 360 . 1 1 77 77 THR C C 13 179.130 . . . . . . . . 160 T C . 27647 1 361 . 1 1 77 77 THR CA C 13 63.143 . . . . . . . . 160 T CA . 27647 1 362 . 1 1 77 77 THR CB C 13 70.613 . . . . . . . . 160 T CB . 27647 1 363 . 1 1 77 77 THR N N 15 120.754 . . . . . . . . 160 T N . 27647 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 27647 _Assigned_chem_shift_list.ID 2 _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 'The residue 119 (36) THR is phosphorylated.' _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' . . . 27647 2 2 '3D HNCACB' . . . 27647 2 3 '3D CBCA(CO)NH' . . . 27647 2 4 '3D HNCO' . . . 27647 2 5 '3D HN(CA)CO' . . . 27647 2 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 3 $SPARKY . . 27647 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.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 33 33 ASP H H 1 8.365 . . . . . . . . 116 D H . 27647 2 2 . 1 1 33 33 ASP C C 13 175.534 . . . . . . . . 116 D C . 27647 2 3 . 1 1 33 33 ASP CA C 13 54.059 . . . . . . . . 116 D CA . 27647 2 4 . 1 1 33 33 ASP CB C 13 41.389 . . . . . . . . 116 D CB . 27647 2 5 . 1 1 33 33 ASP N N 15 124.476 . . . . . . . . 116 D N . 27647 2 6 . 1 1 34 34 SEP H H 1 8.551 . . . . . . . . 117 X H . 27647 2 7 . 1 1 34 34 SEP C C 13 173.697 . . . . . . . . 117 X C . 27647 2 8 . 1 1 34 34 SEP CA C 13 57.207 . . . . . . . . 117 X CA . 27647 2 9 . 1 1 34 34 SEP CB C 13 66.506 . . . . . . . . 117 X CB . 27647 2 10 . 1 1 34 34 SEP N N 15 116.394 . . . . . . . . 117 X N . 27647 2 11 . 1 1 35 35 ASP H H 1 8.348 . . . . . . . . 118 D H . 27647 2 12 . 1 1 35 35 ASP C C 13 176.535 . . . . . . . . 118 D C . 27647 2 13 . 1 1 35 35 ASP CA C 13 54.125 . . . . . . . . 118 D CA . 27647 2 14 . 1 1 35 35 ASP CB C 13 41.291 . . . . . . . . 118 D CB . 27647 2 15 . 1 1 35 35 ASP N N 15 122.544 . . . . . . . . 118 D N . 27647 2 16 . 1 1 36 36 THR H H 1 8.524 . . . . . . . . 119 X H . 27647 2 17 . 1 1 36 36 THR C C 13 174.897 . . . . . . . . 119 X C . 27647 2 18 . 1 1 36 36 THR CA C 13 62.860 . . . . . . . . 119 X CA . 27647 2 19 . 1 1 36 36 THR CB C 13 72.938 . . . . . . . . 119 X CB . 27647 2 20 . 1 1 36 36 THR N N 15 115.107 . . . . . . . . 119 X N . 27647 2 21 . 1 1 37 37 ASP H H 1 8.408 . . . . . . . . 120 D H . 27647 2 22 . 1 1 37 37 ASP C C 13 177.430 . . . . . . . . 120 D C . 27647 2 23 . 1 1 37 37 ASP CA C 13 55.547 . . . . . . . . 120 D CA . 27647 2 24 . 1 1 37 37 ASP CB C 13 40.923 . . . . . . . . 120 D CB . 27647 2 25 . 1 1 37 37 ASP N N 15 122.306 . . . . . . . . 120 D N . 27647 2 26 . 1 1 38 38 SER H H 1 8.259 . . . . . . . . 121 S H . 27647 2 27 . 1 1 38 38 SER C C 13 176.033 . . . . . . . . 121 S C . 27647 2 28 . 1 1 38 38 SER CA C 13 60.474 . . . . . . . . 121 S CA . 27647 2 29 . 1 1 38 38 SER CB C 13 62.981 . . . . . . . . 121 S CB . 27647 2 30 . 1 1 38 38 SER N N 15 117.085 . . . . . . . . 121 S N . 27647 2 31 . 1 1 39 39 GLN H H 1 8.233 . . . . . . . . 122 Q H . 27647 2 32 . 1 1 39 39 GLN C C 13 177.369 . . . . . . . . 122 Q C . 27647 2 33 . 1 1 39 39 GLN CA C 13 57.698 . . . . . . . . 122 Q CA . 27647 2 34 . 1 1 39 39 GLN CB C 13 28.448 . . . . . . . . 122 Q CB . 27647 2 35 . 1 1 39 39 GLN N N 15 121.297 . . . . . . . . 122 Q N . 27647 2 36 . 1 1 40 40 LYS H H 1 7.974 . . . . . . . . 123 K H . 27647 2 37 . 1 1 40 40 LYS C C 13 177.789 . . . . . . . . 123 K C . 27647 2 38 . 1 1 40 40 LYS CA C 13 57.780 . . . . . . . . 123 K CA . 27647 2 39 . 1 1 40 40 LYS CB C 13 32.504 . . . . . . . . 123 K CB . 27647 2 40 . 1 1 40 40 LYS N N 15 119.919 . . . . . . . . 123 K N . 27647 2 41 . 1 1 41 41 ARG H H 1 7.966 . . . . . . . . 124 R H . 27647 2 42 . 1 1 41 41 ARG C C 13 177.269 . . . . . . . . 124 R C . 27647 2 43 . 1 1 41 41 ARG CA C 13 57.862 . . . . . . . . 124 R CA . 27647 2 44 . 1 1 41 41 ARG CB C 13 30.161 . . . . . . . . 124 R CB . 27647 2 45 . 1 1 41 41 ARG N N 15 119.621 . . . . . . . . 124 R N . 27647 2 46 . 1 1 42 42 ARG H H 1 8.023 . . . . . . . . 125 R H . 27647 2 47 . 1 1 42 42 ARG C C 13 177.439 . . . . . . . . 125 R C . 27647 2 48 . 1 1 42 42 ARG CA C 13 57.638 . . . . . . . . 125 R CA . 27647 2 49 . 1 1 42 42 ARG CB C 13 30.288 . . . . . . . . 125 R CB . 27647 2 50 . 1 1 42 42 ARG N N 15 119.907 . . . . . . . . 125 R N . 27647 2 51 . 1 1 43 43 GLU H H 1 8.140 . . . . . . . . 126 E H . 27647 2 52 . 1 1 43 43 GLU C C 13 177.445 . . . . . . . . 126 E C . 27647 2 53 . 1 1 43 43 GLU CA C 13 57.780 . . . . . . . . 126 E CA . 27647 2 54 . 1 1 43 43 GLU CB C 13 29.698 . . . . . . . . 126 E CB . 27647 2 55 . 1 1 43 43 GLU N N 15 120.696 . . . . . . . . 126 E N . 27647 2 56 . 1 1 44 44 ILE H H 1 7.916 . . . . . . . . 127 I H . 27647 2 57 . 1 1 44 44 ILE C C 13 177.277 . . . . . . . . 127 I C . 27647 2 58 . 1 1 44 44 ILE CA C 13 62.609 . . . . . . . . 127 I CA . 27647 2 59 . 1 1 44 44 ILE CB C 13 38.308 . . . . . . . . 127 I CB . 27647 2 60 . 1 1 44 44 ILE N N 15 120.640 . . . . . . . . 127 I N . 27647 2 61 . 1 1 45 45 LEU H H 1 8.076 . . . . . . . . 128 L H . 27647 2 62 . 1 1 45 45 LEU C C 13 177.927 . . . . . . . . 128 L C . 27647 2 63 . 1 1 45 45 LEU CA C 13 55.998 . . . . . . . . 128 L CA . 27647 2 64 . 1 1 45 45 LEU CB C 13 42.029 . . . . . . . . 128 L CB . 27647 2 65 . 1 1 45 45 LEU N N 15 123.017 . . . . . . . . 128 L N . 27647 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 27647 _Assigned_chem_shift_list.ID 3 _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 'The residue 143 (60) SER is phosphorylated.' _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' . . . 27647 3 2 '3D HNCACB' . . . 27647 3 3 '3D CBCA(CO)NH' . . . 27647 3 4 '3D HNCO' . . . 27647 3 5 '3D HN(CA)CO' . . . 27647 3 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 3 $SPARKY . . 27647 3 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 57 57 ASP H H 1 8.224 . . . . . . . . 140 D H . 27647 3 2 . 1 1 57 57 ASP C C 13 175.949 . . . . . . . . 140 D C . 27647 3 3 . 1 1 57 57 ASP CA C 13 54.298 . . . . . . . . 140 D CA . 27647 3 4 . 1 1 57 57 ASP CB C 13 40.841 . . . . . . . . 140 D CB . 27647 3 5 . 1 1 57 57 ASP N N 15 120.232 . . . . . . . . 140 D N . 27647 3 6 . 1 1 58 58 LEU H H 1 8.101 . . . . . . . . 141 L H . 27647 3 7 . 1 1 58 58 LEU C C 13 177.292 . . . . . . . . 141 L C . 27647 3 8 . 1 1 58 58 LEU CA C 13 55.056 . . . . . . . . 141 L CA . 27647 3 9 . 1 1 58 58 LEU CB C 13 42.111 . . . . . . . . 141 L CB . 27647 3 10 . 1 1 58 58 LEU N N 15 121.960 . . . . . . . . 141 L N . 27647 3 11 . 1 1 59 59 SER H H 1 8.184 . . . . . . . . 142 S H . 27647 3 12 . 1 1 59 59 SER C C 13 174.750 . . . . . . . . 142 S C . 27647 3 13 . 1 1 59 59 SER CA C 13 58.330 . . . . . . . . 142 S CA . 27647 3 14 . 1 1 59 59 SER CB C 13 63.764 . . . . . . . . 142 S CB . 27647 3 15 . 1 1 59 59 SER N N 15 116.364 . . . . . . . . 142 S N . 27647 3 16 . 1 1 60 60 SER H H 1 8.736 . . . . . . . . 143 X H . 27647 3 17 . 1 1 60 60 SER C C 13 173.635 . . . . . . . . 143 X C . 27647 3 18 . 1 1 60 60 SER CA C 13 57.657 . . . . . . . . 143 X CA . 27647 3 19 . 1 1 60 60 SER CB C 13 66.178 . . . . . . . . 143 X CB . 27647 3 20 . 1 1 60 60 SER N N 15 118.130 . . . . . . . . 143 X N . 27647 3 21 . 1 1 61 61 ASP H H 1 8.258 . . . . . . . . 144 D H . 27647 3 22 . 1 1 61 61 ASP C C 13 175.287 . . . . . . . . 144 D C . 27647 3 23 . 1 1 61 61 ASP CA C 13 54.049 . . . . . . . . 144 D CA . 27647 3 24 . 1 1 61 61 ASP CB C 13 41.025 . . . . . . . . 144 D CB . 27647 3 25 . 1 1 61 61 ASP N N 15 121.662 . . . . . . . . 144 D N . 27647 3 26 . 1 1 62 62 ALA H H 1 7.979 . . . . . . . . 145 A H . 27647 3 27 . 1 1 62 62 ALA C C 13 175.297 . . . . . . . . 145 A C . 27647 3 28 . 1 1 62 62 ALA CA C 13 50.512 . . . . . . . . 145 A CA . 27647 3 29 . 1 1 62 62 ALA CB C 13 18.260 . . . . . . . . 145 A CB . 27647 3 30 . 1 1 62 62 ALA N N 15 125.195 . . . . . . . . 145 A N . 27647 3 stop_ save_