################################### # 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 51318 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name V2R-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' . . . 51318 1 2 '3D CBCA(CO)NH' . . . 51318 1 3 '3D HNCO' . . . 51318 1 4 '3D HN(CA)CO' . . . 51318 1 5 '3D HNCA' . . . 51318 1 6 '3D HN(CO)CA' . . . 51318 1 7 '2D HSQC' . . . 51318 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 . . 51318 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET H H 1 8.59 . . . . . . . . 341 M HN . 51318 1 2 . 1 . 1 3 3 MET C C 13 176.08 . . . . . . . . 341 M CO . 51318 1 3 . 1 . 1 3 3 MET CA C 13 55.88 . . . . . . . . 341 M CA . 51318 1 4 . 1 . 1 3 3 MET CB C 13 32.89 . . . . . . . . 341 M CB . 51318 1 5 . 1 . 1 3 3 MET N N 15 121.03 . . . . . . . . 341 M N . 51318 1 6 . 1 . 1 4 4 ALA H H 1 8.35 . . . . . . . . 342 A HN . 51318 1 7 . 1 . 1 4 4 ALA C C 13 177.44 . . . . . . . . 342 A CO . 51318 1 8 . 1 . 1 4 4 ALA CA C 13 52.49 . . . . . . . . 342 A CA . 51318 1 9 . 1 . 1 4 4 ALA CB C 13 19.12 . . . . . . . . 342 A CB . 51318 1 10 . 1 . 1 4 4 ALA N N 15 125.79 . . . . . . . . 342 A N . 51318 1 11 . 1 . 1 5 5 ALA H H 1 8.3 . . . . . . . . 343 A HN . 51318 1 12 . 1 . 1 5 5 ALA C C 13 177.79 . . . . . . . . 343 A CO . 51318 1 13 . 1 . 1 5 5 ALA CA C 13 52.5 . . . . . . . . 343 A CA . 51318 1 14 . 1 . 1 5 5 ALA CB C 13 19.2 . . . . . . . . 343 A CB . 51318 1 15 . 1 . 1 5 5 ALA N N 15 123.61 . . . . . . . . 343 A N . 51318 1 16 . 1 . 1 6 6 ARG H H 1 8.33 . . . . . . . . 344 R HN . 51318 1 17 . 1 . 1 6 6 ARG C C 13 176.91 . . . . . . . . 344 R CO . 51318 1 18 . 1 . 1 6 6 ARG CA C 13 56.27 . . . . . . . . 344 R CA . 51318 1 19 . 1 . 1 6 6 ARG CB C 13 30.76 . . . . . . . . 344 R CB . 51318 1 20 . 1 . 1 6 6 ARG N N 15 120.43 . . . . . . . . 344 R N . 51318 1 21 . 1 . 1 7 7 GLY H H 1 8.43 . . . . . . . . 345 G HN . 51318 1 22 . 1 . 1 7 7 GLY C C 13 173.89 . . . . . . . . 345 G CO . 51318 1 23 . 1 . 1 7 7 GLY CA C 13 45.15 . . . . . . . . 345 G CA . 51318 1 24 . 1 . 1 7 7 GLY N N 15 110.03 . . . . . . . . 345 G N . 51318 1 25 . 1 . 1 8 8 ARG H H 1 8.25 . . . . . . . . 346 R HN . 51318 1 26 . 1 . 1 8 8 ARG C C 13 176.39 . . . . . . . . 346 R CO . 51318 1 27 . 1 . 1 8 8 ARG CA C 13 55.95 . . . . . . . . 346 R CA . 51318 1 28 . 1 . 1 8 8 ARG CB C 13 30.93 . . . . . . . . 346 R CB . 51318 1 29 . 1 . 1 8 8 ARG N N 15 120.62 . . . . . . . . 346 R N . 51318 1 30 . 1 . 1 9 9 THR H H 1 8.35 . . . . . . . . 347 T HN . 51318 1 31 . 1 . 1 9 9 THR C C 13 172.38 . . . . . . . . 347 T CO . 51318 1 32 . 1 . 1 9 9 THR CA C 13 60.06 . . . . . . . . 347 T CA . 51318 1 33 . 1 . 1 9 9 THR CB C 13 69.75 . . . . . . . . 347 T CB . 51318 1 34 . 1 . 1 9 9 THR N N 15 118.97 . . . . . . . . 347 T N . 51318 1 35 . 1 . 1 12 12 SER H H 1 8.37 . . . . . . . . 350 S HN . 51318 1 36 . 1 . 1 12 12 SER C C 13 174.56 . . . . . . . . 350 S CO . 51318 1 37 . 1 . 1 12 12 SER CA C 13 58.16 . . . . . . . . 350 S CA . 51318 1 38 . 1 . 1 12 12 SER CB C 13 63.74 . . . . . . . . 350 S CB . 51318 1 39 . 1 . 1 12 12 SER N N 15 115.79 . . . . . . . . 350 S N . 51318 1 40 . 1 . 1 13 13 LEU H H 1 8.38 . . . . . . . . 351 L HN . 51318 1 41 . 1 . 1 13 13 LEU C C 13 177.5 . . . . . . . . 351 L CO . 51318 1 42 . 1 . 1 13 13 LEU CA C 13 55.06 . . . . . . . . 351 L CA . 51318 1 43 . 1 . 1 13 13 LEU CB C 13 42.62 . . . . . . . . 351 L CB . 51318 1 44 . 1 . 1 13 13 LEU N N 15 124.39 . . . . . . . . 351 L N . 51318 1 45 . 1 . 1 14 14 GLY H H 1 8.31 . . . . . . . . 352 G HN . 51318 1 46 . 1 . 1 14 14 GLY C C 13 171.87 . . . . . . . . 352 G CO . 51318 1 47 . 1 . 1 14 14 GLY CA C 13 44.52 . . . . . . . . 352 G CA . 51318 1 48 . 1 . 1 14 14 GLY N N 15 109.78 . . . . . . . . 352 G N . 51318 1 49 . 1 . 1 16 16 GLN H H 1 8.62 . . . . . . . . 354 Q HN . 51318 1 50 . 1 . 1 16 16 GLN C C 13 175.72 . . . . . . . . 354 Q CO . 51318 1 51 . 1 . 1 16 16 GLN CA C 13 55.64 . . . . . . . . 354 Q CA . 51318 1 52 . 1 . 1 16 16 GLN CB C 13 29.5 . . . . . . . . 354 Q CB . 51318 1 53 . 1 . 1 16 16 GLN N N 15 120.43 . . . . . . . . 354 Q N . 51318 1 54 . 1 . 1 17 17 ASP H H 1 8.3 . . . . . . . . 355 D HN . 51318 1 55 . 1 . 1 17 17 ASP C C 13 176.53 . . . . . . . . 355 D CO . 51318 1 56 . 1 . 1 17 17 ASP CA C 13 54.37 . . . . . . . . 355 D CA . 51318 1 57 . 1 . 1 17 17 ASP CB C 13 41.41 . . . . . . . . 355 D CB . 51318 1 58 . 1 . 1 17 17 ASP N N 15 121.46 . . . . . . . . 355 D N . 51318 1 59 . 1 . 1 18 18 GLU H H 1 8.55 . . . . . . . . 356 E HN . 51318 1 60 . 1 . 1 18 18 GLU C C 13 176.84 . . . . . . . . 356 E CO . 51318 1 61 . 1 . 1 18 18 GLU CA C 13 56.96 . . . . . . . . 356 E CA . 51318 1 62 . 1 . 1 18 18 GLU CB C 13 30.04 . . . . . . . . 356 E CB . 51318 1 63 . 1 . 1 18 18 GLU N N 15 122.15 . . . . . . . . 356 E N . 51318 1 64 . 1 . 1 19 19 SER H H 1 8.49 . . . . . . . . 357 S HN . 51318 1 65 . 1 . 1 19 19 SER C C 13 174.75 . . . . . . . . 357 S CO . 51318 1 66 . 1 . 1 19 19 SER CA C 13 59.11 . . . . . . . . 357 S CA . 51318 1 67 . 1 . 1 19 19 SER CB C 13 63.75 . . . . . . . . 357 S CB . 51318 1 68 . 1 . 1 19 19 SER N N 15 116.65 . . . . . . . . 357 S N . 51318 1 69 . 1 . 1 20 20 CYS H H 1 8.32 . . . . . . . . 358 C HN . 51318 1 70 . 1 . 1 20 20 CYS C C 13 175.06 . . . . . . . . 358 C CO . 51318 1 71 . 1 . 1 20 20 CYS CA C 13 58.82 . . . . . . . . 358 C CA . 51318 1 72 . 1 . 1 20 20 CYS CB C 13 27.84 . . . . . . . . 358 C CB . 51318 1 73 . 1 . 1 20 20 CYS N N 15 120.86 . . . . . . . . 358 C N . 51318 1 74 . 1 . 1 21 21 THR H H 1 8.29 . . . . . . . . 359 T HN . 51318 1 75 . 1 . 1 21 21 THR C C 13 174.89 . . . . . . . . 359 T CO . 51318 1 76 . 1 . 1 21 21 THR CA C 13 62.19 . . . . . . . . 359 T CA . 51318 1 77 . 1 . 1 21 21 THR CB C 13 69.67 . . . . . . . . 359 T CB . 51318 1 78 . 1 . 1 21 21 THR N N 15 116.48 . . . . . . . . 359 T N . 51318 1 79 . 1 . 1 22 22 THR H H 1 8.18 . . . . . . . . 360 T HN . 51318 1 80 . 1 . 1 22 22 THR C C 13 174.48 . . . . . . . . 360 T CO . 51318 1 81 . 1 . 1 22 22 THR CA C 13 62.03 . . . . . . . . 360 T CA . 51318 1 82 . 1 . 1 22 22 THR CB C 13 69.84 . . . . . . . . 360 T CB . 51318 1 83 . 1 . 1 22 22 THR N N 15 116.56 . . . . . . . . 360 T N . 51318 1 84 . 1 . 1 23 23 ALA H H 1 8.38 . . . . . . . . 361 A HN . 51318 1 85 . 1 . 1 23 23 ALA C C 13 178.01 . . . . . . . . 361 A CO . 51318 1 86 . 1 . 1 23 23 ALA CA C 13 52.82 . . . . . . . . 361 A CA . 51318 1 87 . 1 . 1 23 23 ALA CB C 13 19.16 . . . . . . . . 361 A CB . 51318 1 88 . 1 . 1 23 23 ALA N N 15 126.73 . . . . . . . . 361 A N . 51318 1 89 . 1 . 1 24 24 SER H H 1 8.35 . . . . . . . . 362 S HN . 51318 1 90 . 1 . 1 24 24 SER C C 13 174.99 . . . . . . . . 362 S CO . 51318 1 91 . 1 . 1 24 24 SER CA C 13 58.6 . . . . . . . . 362 S CA . 51318 1 92 . 1 . 1 24 24 SER CB C 13 63.74 . . . . . . . . 362 S CB . 51318 1 93 . 1 . 1 24 24 SER N N 15 115.19 . . . . . . . . 362 S N . 51318 1 94 . 1 . 1 25 25 SER H H 1 8.35 . . . . . . . . 363 S HN . 51318 1 95 . 1 . 1 25 25 SER C C 13 174.8 . . . . . . . . 363 S CO . 51318 1 96 . 1 . 1 25 25 SER CA C 13 59.19 . . . . . . . . 363 S CA . 51318 1 97 . 1 . 1 25 25 SER CB C 13 64.15 . . . . . . . . 363 S CB . 51318 1 98 . 1 . 1 25 25 SER N N 15 117.89 . . . . . . . . 363 S N . 51318 1 99 . 1 . 1 26 26 SER H H 1 8.34 . . . . . . . . 364 S HN . 51318 1 100 . 1 . 1 26 26 SER C C 13 174.49 . . . . . . . . 364 S CO . 51318 1 101 . 1 . 1 26 26 SER CA C 13 59.19 . . . . . . . . 364 S CA . 51318 1 102 . 1 . 1 26 26 SER CB C 13 64.15 . . . . . . . . 364 S CB . 51318 1 103 . 1 . 1 26 26 SER N N 15 117.86 . . . . . . . . 364 S N . 51318 1 104 . 1 . 1 27 27 LEU H H 1 8.14 . . . . . . . . 365 L HN . 51318 1 105 . 1 . 1 27 27 LEU C C 13 177.18 . . . . . . . . 365 L CO . 51318 1 106 . 1 . 1 27 27 LEU CA C 13 55.22 . . . . . . . . 365 L CA . 51318 1 107 . 1 . 1 27 27 LEU CB C 13 42.33 . . . . . . . . 365 L CB . 51318 1 108 . 1 . 1 27 27 LEU N N 15 123.78 . . . . . . . . 365 L N . 51318 1 109 . 1 . 1 28 28 ALA H H 1 8.21 . . . . . . . . 366 A HN . 51318 1 110 . 1 . 1 28 28 ALA C C 13 177.66 . . . . . . . . 366 A CO . 51318 1 111 . 1 . 1 28 28 ALA CA C 13 52.53 . . . . . . . . 366 A CA . 51318 1 112 . 1 . 1 28 28 ALA CB C 13 19.05 . . . . . . . . 366 A CB . 51318 1 113 . 1 . 1 28 28 ALA N N 15 124.86 . . . . . . . . 366 A N . 51318 1 114 . 1 . 1 29 29 LYS H H 1 8.26 . . . . . . . . 367 K HN . 51318 1 115 . 1 . 1 29 29 LYS C C 13 176.34 . . . . . . . . 367 K CO . 51318 1 116 . 1 . 1 29 29 LYS CA C 13 56.24 . . . . . . . . 367 K CA . 51318 1 117 . 1 . 1 29 29 LYS CB C 13 33.14 . . . . . . . . 367 K CB . 51318 1 118 . 1 . 1 29 29 LYS N N 15 120.61 . . . . . . . . 367 K N . 51318 1 119 . 1 . 1 30 30 ASP H H 1 8.42 . . . . . . . . 368 D HN . 51318 1 120 . 1 . 1 30 30 ASP C C 13 176.59 . . . . . . . . 368 D CO . 51318 1 121 . 1 . 1 30 30 ASP CA C 13 54.38 . . . . . . . . 368 D CA . 51318 1 122 . 1 . 1 30 30 ASP CB C 13 41.15 . . . . . . . . 368 D CB . 51318 1 123 . 1 . 1 30 30 ASP N N 15 121.63 . . . . . . . . 368 D N . 51318 1 124 . 1 . 1 31 31 THR H H 1 8.15 . . . . . . . . 369 T HN . 51318 1 125 . 1 . 1 31 31 THR C C 13 174.75 . . . . . . . . 369 T CO . 51318 1 126 . 1 . 1 31 31 THR CA C 13 61.71 . . . . . . . . 369 T CA . 51318 1 127 . 1 . 1 31 31 THR CB C 13 69.69 . . . . . . . . 369 T CB . 51318 1 128 . 1 . 1 31 31 THR N N 15 114.07 . . . . . . . . 369 T N . 51318 1 129 . 1 . 1 32 32 SER H H 1 8.42 . . . . . . . . 370 S HN . 51318 1 130 . 1 . 1 32 32 SER C C 13 173.76 . . . . . . . . 370 S CO . 51318 1 131 . 1 . 1 32 32 SER CA C 13 58.75 . . . . . . . . 370 S CA . 51318 1 132 . 1 . 1 32 32 SER CB C 13 64.07 . . . . . . . . 370 S CB . 51318 1 133 . 1 . 1 32 32 SER N N 15 118.54 . . . . . . . . 370 S N . 51318 1 134 . 1 . 1 33 33 SER H H 1 8 . . . . . . . . 371 S HN . 51318 1 135 . 1 . 1 33 33 SER C C 13 178.66 . . . . . . . . 371 S CO . 51318 1 136 . 1 . 1 33 33 SER CA C 13 60.15 . . . . . . . . 371 S CA . 51318 1 137 . 1 . 1 33 33 SER CB C 13 64.91 . . . . . . . . 371 S CB . 51318 1 138 . 1 . 1 33 33 SER N N 15 123.09 . . . . . . . . 371 S N . 51318 1 stop_ save_