################################### # 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 51317 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GHSR_cter _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 '3D HNCACB' . . . 51317 1 2 '3D CBCA(CO)NH' . . . 51317 1 3 '3D HNCO' . . . 51317 1 4 '3D HN(CA)CO' . . . 51317 1 5 '3D HN(CO)CA' . . . 51317 1 6 '3D HNCA' . . . 51317 1 7 '2D HSQC' . . . 51317 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 . . 51317 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 2 2 PRO CA C 13 63.07 . . . . . . . . 336 P CA . 51317 1 2 . 1 . 1 2 2 PRO CB C 13 32.44 . . . . . . . . 336 P CB . 51317 1 3 . 1 . 1 3 3 MET H H 1 8.591 . . . . . . . . 337 M HN . 51317 1 4 . 1 . 1 3 3 MET C C 13 175.934 . . . . . . . . 337 M CO . 51317 1 5 . 1 . 1 3 3 MET CA C 13 55.37 . . . . . . . . 337 M CA . 51317 1 6 . 1 . 1 3 3 MET CB C 13 32.96 . . . . . . . . 337 M CB . 51317 1 7 . 1 . 1 3 3 MET N N 15 121.1 . . . . . . . . 337 M N . 51317 1 8 . 1 . 1 4 4 ALA H H 1 8.378 . . . . . . . . 338 A HN . 51317 1 9 . 1 . 1 4 4 ALA C C 13 178.051 . . . . . . . . 338 A CO . 51317 1 10 . 1 . 1 4 4 ALA CA C 13 52.83 . . . . . . . . 338 A CA . 51317 1 11 . 1 . 1 4 4 ALA CB C 13 19.16 . . . . . . . . 338 A CB . 51317 1 12 . 1 . 1 4 4 ALA N N 15 125.8 . . . . . . . . 338 A N . 51317 1 13 . 1 . 1 5 5 GLY H H 1 8.433 . . . . . . . . 339 G HN . 51317 1 14 . 1 . 1 5 5 GLY C C 13 173.692 . . . . . . . . 339 G CO . 51317 1 15 . 1 . 1 5 5 GLY CA C 13 45.1 . . . . . . . . 339 G CA . 51317 1 16 . 1 . 1 5 5 GLY N N 15 108.7 . . . . . . . . 339 G N . 51317 1 17 . 1 . 1 6 6 PHE H H 1 8.06 . . . . . . . . 340 F HN . 51317 1 18 . 1 . 1 6 6 PHE C C 13 175.292 . . . . . . . . 340 F CO . 51317 1 19 . 1 . 1 6 6 PHE CA C 13 57.54 . . . . . . . . 340 F CA . 51317 1 20 . 1 . 1 6 6 PHE CB C 13 39.84 . . . . . . . . 340 F CB . 51317 1 21 . 1 . 1 6 6 PHE N N 15 119.8 . . . . . . . . 340 F N . 51317 1 22 . 1 . 1 7 7 GLU H H 1 8.399 . . . . . . . . 341 E HN . 51317 1 23 . 1 . 1 7 7 GLU C C 13 174.317 . . . . . . . . 341 E CO . 51317 1 24 . 1 . 1 7 7 GLU CA C 13 54.25 . . . . . . . . 341 E CA . 51317 1 25 . 1 . 1 7 7 GLU CB C 13 29.83 . . . . . . . . 341 E CB . 51317 1 26 . 1 . 1 7 7 GLU N N 15 124.8 . . . . . . . . 341 E N . 51317 1 27 . 1 . 1 8 8 PRO CA C 13 63.46 . . . . . . . . 342 P CA . 51317 1 28 . 1 . 1 8 8 PRO CB C 13 31.91 . . . . . . . . 342 P CB . 51317 1 29 . 1 . 1 9 9 PHE H H 1 8.328 . . . . . . . . 343 F HN . 51317 1 30 . 1 . 1 9 9 PHE C C 13 176.178 . . . . . . . . 343 F CO . 51317 1 31 . 1 . 1 9 9 PHE CA C 13 58.29 . . . . . . . . 343 F CA . 51317 1 32 . 1 . 1 9 9 PHE CB C 13 38.95 . . . . . . . . 343 F CB . 51317 1 33 . 1 . 1 9 9 PHE N N 15 119.7 . . . . . . . . 343 F N . 51317 1 34 . 1 . 1 10 10 SER H H 1 8.098 . . . . . . . . 344 S HN . 51317 1 35 . 1 . 1 10 10 SER CA C 13 58.47 . . . . . . . . 344 S CA . 51317 1 36 . 1 . 1 10 10 SER CB C 13 63.8 . . . . . . . . 344 S CB . 51317 1 37 . 1 . 1 10 10 SER N N 15 116.6 . . . . . . . . 344 S N . 51317 1 38 . 1 . 1 11 11 GLN H H 1 8.295 . . . . . . . . 345 Q HN . 51317 1 39 . 1 . 1 11 11 GLN C C 13 177.391 . . . . . . . . 345 Q CO . 51317 1 40 . 1 . 1 11 11 GLN CA C 13 56.2 . . . . . . . . 345 Q CA . 51317 1 41 . 1 . 1 11 11 GLN CB C 13 29.24 . . . . . . . . 345 Q CB . 51317 1 42 . 1 . 1 11 11 GLN N N 15 121.9 . . . . . . . . 345 Q N . 51317 1 43 . 1 . 1 12 12 ARG H H 1 8.181 . . . . . . . . 346 R HN . 51317 1 44 . 1 . 1 12 12 ARG C C 13 176.334 . . . . . . . . 346 R CO . 51317 1 45 . 1 . 1 12 12 ARG CA C 13 56.44 . . . . . . . . 346 R CA . 51317 1 46 . 1 . 1 12 12 ARG CB C 13 30.69 . . . . . . . . 346 R CB . 51317 1 47 . 1 . 1 12 12 ARG N N 15 121.8 . . . . . . . . 346 R N . 51317 1 48 . 1 . 1 13 13 LYS H H 1 8.345 . . . . . . . . 347 K HN . 51317 1 49 . 1 . 1 13 13 LYS C C 13 176.62 . . . . . . . . 347 K CO . 51317 1 50 . 1 . 1 13 13 LYS CA C 13 56.44 . . . . . . . . 347 K CA . 51317 1 51 . 1 . 1 13 13 LYS CB C 13 32.86 . . . . . . . . 347 K CB . 51317 1 52 . 1 . 1 13 13 LYS N N 15 122.8 . . . . . . . . 347 K N . 51317 1 53 . 1 . 1 14 14 LEU H H 1 8.305 . . . . . . . . 348 L HN . 51317 1 54 . 1 . 1 14 14 LEU C C 13 177.633 . . . . . . . . 348 L CO . 51317 1 55 . 1 . 1 14 14 LEU CA C 13 55.31 . . . . . . . . 348 L CA . 51317 1 56 . 1 . 1 14 14 LEU CB C 13 42.36 . . . . . . . . 348 L CB . 51317 1 57 . 1 . 1 14 14 LEU N N 15 177.633 . . . . . . . . 348 L N . 51317 1 58 . 1 . 1 15 15 SER H H 1 8.359 . . . . . . . . 349 S HN . 51317 1 59 . 1 . 1 15 15 SER CA C 13 58.48 . . . . . . . . 349 S CA . 51317 1 60 . 1 . 1 15 15 SER CB C 13 63.75 . . . . . . . . 349 S CB . 51317 1 61 . 1 . 1 15 15 SER N N 15 116.5 . . . . . . . . 349 S N . 51317 1 62 . 1 . 1 16 16 THR H H 1 8.158 . . . . . . . . 350 T HN . 51317 1 63 . 1 . 1 16 16 THR C C 13 175.449 . . . . . . . . 350 T CO . 51317 1 64 . 1 . 1 16 16 THR CA C 13 61.89 . . . . . . . . 350 T CA . 51317 1 65 . 1 . 1 16 16 THR CB C 13 69.68 . . . . . . . . 350 T CB . 51317 1 66 . 1 . 1 16 16 THR N N 15 115.6 . . . . . . . . 350 T N . 51317 1 67 . 1 . 1 17 17 LEU H H 1 8.16 . . . . . . . . 351 L HN . 51317 1 68 . 1 . 1 17 17 LEU C C 13 177.373 . . . . . . . . 351 L CO . 51317 1 69 . 1 . 1 17 17 LEU CA C 13 55.44 . . . . . . . . 351 L CA . 51317 1 70 . 1 . 1 17 17 LEU CB C 13 42.24 . . . . . . . . 351 L CB . 51317 1 71 . 1 . 1 17 17 LEU N N 15 124.2 . . . . . . . . 351 L N . 51317 1 72 . 1 . 1 18 18 LYS H H 1 8.308 . . . . . . . . 352 K HN . 51317 1 73 . 1 . 1 18 18 LYS C C 13 176.224 . . . . . . . . 352 K CO . 51317 1 74 . 1 . 1 18 18 LYS CA C 13 56.46 . . . . . . . . 352 K CA . 51317 1 75 . 1 . 1 18 18 LYS CB C 13 33 . . . . . . . . 352 K CB . 51317 1 76 . 1 . 1 18 18 LYS N N 15 122.2 . . . . . . . . 352 K N . 51317 1 77 . 1 . 1 19 19 ASP H H 1 8.297 . . . . . . . . 353 D HN . 51317 1 78 . 1 . 1 19 19 ASP C C 13 176.646 . . . . . . . . 353 D CO . 51317 1 79 . 1 . 1 19 19 ASP CA C 13 54.33 . . . . . . . . 353 D CA . 51317 1 80 . 1 . 1 19 19 ASP CB C 13 41.19 . . . . . . . . 353 D CB . 51317 1 81 . 1 . 1 19 19 ASP N N 15 121.6 . . . . . . . . 353 D N . 51317 1 82 . 1 . 1 20 20 GLU H H 1 8.563 . . . . . . . . 354 E HN . 51317 1 83 . 1 . 1 20 20 GLU C C 13 177.169 . . . . . . . . 354 E CO . 51317 1 84 . 1 . 1 20 20 GLU CA C 13 57.17 . . . . . . . . 354 E CA . 51317 1 85 . 1 . 1 20 20 GLU CB C 13 29.92 . . . . . . . . 354 E CB . 51317 1 86 . 1 . 1 20 20 GLU N N 15 122.3 . . . . . . . . 354 E N . 51317 1 87 . 1 . 1 21 21 SER H H 1 8.431 . . . . . . . . 355 S HN . 51317 1 88 . 1 . 1 21 21 SER CA C 13 59.48 . . . . . . . . 355 S CA . 51317 1 89 . 1 . 1 21 21 SER CB C 13 63.68 . . . . . . . . 355 S CB . 51317 1 90 . 1 . 1 21 21 SER N N 15 116.4 . . . . . . . . 355 S N . 51317 1 91 . 1 . 1 22 22 SER H H 1 8.189 . . . . . . . . 356 S HN . 51317 1 92 . 1 . 1 22 22 SER CA C 13 58.7 . . . . . . . . 356 S CA . 51317 1 93 . 1 . 1 22 22 SER CB C 13 63.62 . . . . . . . . 356 S CB . 51317 1 94 . 1 . 1 22 22 SER N N 15 117.3 . . . . . . . . 356 S N . 51317 1 95 . 1 . 1 23 23 ARG H H 1 8.145 . . . . . . . . 357 R HN . 51317 1 96 . 1 . 1 23 23 ARG C C 13 176.015 . . . . . . . . 357 R CO . 51317 1 97 . 1 . 1 23 23 ARG CA C 13 56.35 . . . . . . . . 357 R CA . 51317 1 98 . 1 . 1 23 23 ARG CB C 13 30.65 . . . . . . . . 357 R CB . 51317 1 99 . 1 . 1 23 23 ARG N N 15 122.8 . . . . . . . . 357 R N . 51317 1 100 . 1 . 1 24 24 ALA H H 1 8.21 . . . . . . . . 358 A HN . 51317 1 101 . 1 . 1 24 24 ALA C C 13 177.616 . . . . . . . . 358 A CO . 51317 1 102 . 1 . 1 24 24 ALA CA C 13 52.68 . . . . . . . . 358 A CA . 51317 1 103 . 1 . 1 24 24 ALA CB C 13 19.06 . . . . . . . . 358 A CB . 51317 1 104 . 1 . 1 24 24 ALA N N 15 124.5 . . . . . . . . 358 A N . 51317 1 105 . 1 . 1 25 25 TRP H H 1 8.127 . . . . . . . . 359 W HN . 51317 1 106 . 1 . 1 25 25 TRP C C 13 176.423 . . . . . . . . 359 W CO . 51317 1 107 . 1 . 1 25 25 TRP CA C 13 57.72 . . . . . . . . 359 W CA . 51317 1 108 . 1 . 1 25 25 TRP CB C 13 29.56 . . . . . . . . 359 W CB . 51317 1 109 . 1 . 1 25 25 TRP N N 15 120.5 . . . . . . . . 359 W N . 51317 1 110 . 1 . 1 26 26 THR H H 1 7.799 . . . . . . . . 360 T HN . 51317 1 111 . 1 . 1 26 26 THR C C 13 174.141 . . . . . . . . 360 T CO . 51317 1 112 . 1 . 1 26 26 THR CA C 13 61.59 . . . . . . . . 360 T CA . 51317 1 113 . 1 . 1 26 26 THR CB C 13 70.16 . . . . . . . . 360 T CB . 51317 1 114 . 1 . 1 26 26 THR N N 15 115.6 . . . . . . . . 360 T N . 51317 1 115 . 1 . 1 27 27 GLU H H 1 8.25 . . . . . . . . 361 E HN . 51317 1 116 . 1 . 1 27 27 GLU C C 13 176.527 . . . . . . . . 361 E CO . 51317 1 117 . 1 . 1 27 27 GLU CA C 13 56.84 . . . . . . . . 361 E CA . 51317 1 118 . 1 . 1 27 27 GLU CB C 13 30.15 . . . . . . . . 361 E CB . 51317 1 119 . 1 . 1 27 27 GLU N N 15 122.9 . . . . . . . . 361 E N . 51317 1 120 . 1 . 1 28 28 SER H H 1 8.28 . . . . . . . . 362 S HN . 51317 1 121 . 1 . 1 28 28 SER CA C 13 58.43 . . . . . . . . 362 S CA . 51317 1 122 . 1 . 1 28 28 SER CB C 13 63.83 . . . . . . . . 362 S CB . 51317 1 123 . 1 . 1 28 28 SER N N 15 116.5 . . . . . . . . 362 S N . 51317 1 124 . 1 . 1 29 29 SER H H 1 8.327 . . . . . . . . 363 S HN . 51317 1 125 . 1 . 1 29 29 SER CA C 13 58.39 . . . . . . . . 363 S CA . 51317 1 126 . 1 . 1 29 29 SER CB C 13 63.77 . . . . . . . . 363 S CB . 51317 1 127 . 1 . 1 29 29 SER N N 15 118.1 . . . . . . . . 363 S N . 51317 1 128 . 1 . 1 30 30 ILE H H 1 8.068 . . . . . . . . 364 I HN . 51317 1 129 . 1 . 1 30 30 ILE C C 13 175.722 . . . . . . . . 364 I CO . 51317 1 130 . 1 . 1 30 30 ILE CA C 13 61.36 . . . . . . . . 364 I CA . 51317 1 131 . 1 . 1 30 30 ILE CB C 13 38.83 . . . . . . . . 364 I CB . 51317 1 132 . 1 . 1 30 30 ILE N N 15 121.6 . . . . . . . . 364 I N . 51317 1 133 . 1 . 1 31 31 ASN H H 1 8.466 . . . . . . . . 365 N HN . 51317 1 134 . 1 . 1 31 31 ASN C C 13 174.801 . . . . . . . . 365 N CO . 51317 1 135 . 1 . 1 31 31 ASN CA C 13 53.36 . . . . . . . . 365 N CA . 51317 1 136 . 1 . 1 31 31 ASN CB C 13 39.09 . . . . . . . . 365 N CB . 51317 1 137 . 1 . 1 31 31 ASN N N 15 122.8 . . . . . . . . 365 N N . 51317 1 138 . 1 . 1 32 32 THR H H 1 7.767 . . . . . . . . 366 T HN . 51317 1 139 . 1 . 1 32 32 THR CA C 13 63.26 . . . . . . . . 366 T CA . 51317 1 140 . 1 . 1 32 32 THR CB C 13 70.74 . . . . . . . . 366 T CB . 51317 1 141 . 1 . 1 32 32 THR N N 15 119.5 . . . . . . . . 366 T N . 51317 1 stop_ save_