################################### # 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 54020 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TBB-4 C-terminal tail' _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 2 '3D CBCA(CO)NH' . . . 54020 1 3 '3D HNCACB' . . . 54020 1 4 '3D HNN' . . . 54020 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 . . 54020 1 2 $software_2 . . 54020 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 ASP H H 1 8.603 . . . . . . . . 417 D HN . 54020 1 2 . 1 . 1 3 3 ASP C C 13 175.058 . . . . . . . . 417 D C . 54020 1 3 . 1 . 1 3 3 ASP CA C 13 54.411 . . . . . . . . 417 D CA . 54020 1 4 . 1 . 1 3 3 ASP CB C 13 40.880 . . . . . . . . 417 D CB . 54020 1 5 . 1 . 1 3 3 ASP N N 15 122.464 . . . . . . . . 417 D N . 54020 1 6 . 1 . 1 4 4 LEU H H 1 8.274 . . . . . . . . 418 L HN . 54020 1 7 . 1 . 1 4 4 LEU C C 13 177.471 . . . . . . . . 418 L C . 54020 1 8 . 1 . 1 4 4 LEU CA C 13 55.364 . . . . . . . . 418 L CA . 54020 1 9 . 1 . 1 4 4 LEU CB C 13 42.228 . . . . . . . . 418 L CB . 54020 1 10 . 1 . 1 4 4 LEU N N 15 122.225 . . . . . . . . 418 L N . 54020 1 11 . 1 . 1 5 5 VAL H H 1 8.213 . . . . . . . . 419 V HN . 54020 1 12 . 1 . 1 5 5 VAL C C 13 176.339 . . . . . . . . 419 V C . 54020 1 13 . 1 . 1 5 5 VAL CA C 13 62.567 . . . . . . . . 419 V CA . 54020 1 14 . 1 . 1 5 5 VAL CB C 13 32.646 . . . . . . . . 419 V CB . 54020 1 15 . 1 . 1 5 5 VAL N N 15 121.666 . . . . . . . . 419 V N . 54020 1 16 . 1 . 1 6 6 SER H H 1 8.423 . . . . . . . . 420 S HN . 54020 1 17 . 1 . 1 6 6 SER C C 13 174.667 . . . . . . . . 420 S C . 54020 1 18 . 1 . 1 6 6 SER CA C 13 58.440 . . . . . . . . 420 S CA . 54020 1 19 . 1 . 1 6 6 SER CB C 13 63.884 . . . . . . . . 420 S CB . 54020 1 20 . 1 . 1 6 6 SER N N 15 119.532 . . . . . . . . 420 S N . 54020 1 21 . 1 . 1 7 7 GLU H H 1 8.530 . . . . . . . . 421 E HN . 54020 1 22 . 1 . 1 7 7 GLU C C 13 176.273 . . . . . . . . 421 E C . 54020 1 23 . 1 . 1 7 7 GLU CA C 13 57.011 . . . . . . . . 421 E CA . 54020 1 24 . 1 . 1 7 7 GLU CB C 13 30.086 . . . . . . . . 421 E CB . 54020 1 25 . 1 . 1 7 7 GLU N N 15 123.108 . . . . . . . . 421 E N . 54020 1 26 . 1 . 1 8 8 TYR H H 1 8.204 . . . . . . . . 422 Y HN . 54020 1 27 . 1 . 1 8 8 TYR C C 13 175.762 . . . . . . . . 422 Y C . 54020 1 28 . 1 . 1 8 8 TYR CA C 13 58.141 . . . . . . . . 422 Y CA . 54020 1 29 . 1 . 1 8 8 TYR CB C 13 38.592 . . . . . . . . 422 Y CB . 54020 1 30 . 1 . 1 8 8 TYR N N 15 120.682 . . . . . . . . 422 Y N . 54020 1 31 . 1 . 1 9 9 GLN H H 1 8.176 . . . . . . . . 423 Q HN . 54020 1 32 . 1 . 1 9 9 GLN C C 13 175.389 . . . . . . . . 423 Q C . 54020 1 33 . 1 . 1 9 9 GLN CA C 13 55.770 . . . . . . . . 423 Q CA . 54020 1 34 . 1 . 1 9 9 GLN CB C 13 29.453 . . . . . . . . 423 Q CB . 54020 1 35 . 1 . 1 9 9 GLN N N 15 122.622 . . . . . . . . 423 Q N . 54020 1 36 . 1 . 1 10 10 GLN H H 1 8.349 . . . . . . . . 424 Q HN . 54020 1 37 . 1 . 1 10 10 GLN C C 13 175.729 . . . . . . . . 424 Q C . 54020 1 38 . 1 . 1 10 10 GLN CA C 13 56.084 . . . . . . . . 424 Q CA . 54020 1 39 . 1 . 1 10 10 GLN CB C 13 29.369 . . . . . . . . 424 Q CB . 54020 1 40 . 1 . 1 10 10 GLN N N 15 121.700 . . . . . . . . 424 Q N . 54020 1 41 . 1 . 1 11 11 TYR H H 1 8.316 . . . . . . . . 425 Y HN . 54020 1 42 . 1 . 1 11 11 TYR C C 13 175.511 . . . . . . . . 425 Y C . 54020 1 43 . 1 . 1 11 11 TYR CA C 13 58.116 . . . . . . . . 425 Y CA . 54020 1 44 . 1 . 1 11 11 TYR CB C 13 38.685 . . . . . . . . 425 Y CB . 54020 1 45 . 1 . 1 11 11 TYR N N 15 121.743 . . . . . . . . 425 Y N . 54020 1 46 . 1 . 1 12 12 GLN H H 1 8.206 . . . . . . . . 426 Q HN . 54020 1 47 . 1 . 1 12 12 GLN C C 13 175.264 . . . . . . . . 426 Q C . 54020 1 48 . 1 . 1 12 12 GLN CA C 13 55.384 . . . . . . . . 426 Q CA . 54020 1 49 . 1 . 1 12 12 GLN CB C 13 29.847 . . . . . . . . 426 Q CB . 54020 1 50 . 1 . 1 12 12 GLN N N 15 123.025 . . . . . . . . 426 Q N . 54020 1 51 . 1 . 1 13 13 GLU H H 1 8.466 . . . . . . . . 427 E HN . 54020 1 52 . 1 . 1 13 13 GLU C C 13 176.195 . . . . . . . . 427 E C . 54020 1 53 . 1 . 1 13 13 GLU CA C 13 56.540 . . . . . . . . 427 E CA . 54020 1 54 . 1 . 1 13 13 GLU CB C 13 30.160 . . . . . . . . 427 E CB . 54020 1 55 . 1 . 1 13 13 GLU N N 15 123.057 . . . . . . . . 427 E N . 54020 1 56 . 1 . 1 14 14 ALA H H 1 8.478 . . . . . . . . 428 A HN . 54020 1 57 . 1 . 1 14 14 ALA C C 13 177.887 . . . . . . . . 428 A C . 54020 1 58 . 1 . 1 14 14 ALA CA C 13 52.506 . . . . . . . . 428 A CA . 54020 1 59 . 1 . 1 14 14 ALA CB C 13 19.321 . . . . . . . . 428 A CB . 54020 1 60 . 1 . 1 14 14 ALA N N 15 125.850 . . . . . . . . 428 A N . 54020 1 61 . 1 . 1 15 15 THR H H 1 8.298 . . . . . . . . 429 T HN . 54020 1 62 . 1 . 1 15 15 THR C C 13 174.328 . . . . . . . . 429 T C . 54020 1 63 . 1 . 1 15 15 THR CA C 13 61.618 . . . . . . . . 429 T CA . 54020 1 64 . 1 . 1 15 15 THR CB C 13 70.203 . . . . . . . . 429 T CB . 54020 1 65 . 1 . 1 15 15 THR N N 15 114.358 . . . . . . . . 429 T N . 54020 1 66 . 1 . 1 16 16 ALA H H 1 8.479 . . . . . . . . 430 A HN . 54020 1 67 . 1 . 1 16 16 ALA C C 13 175.930 . . . . . . . . 430 A C . 54020 1 68 . 1 . 1 16 16 ALA CA C 13 52.485 . . . . . . . . 430 A CA . 54020 1 69 . 1 . 1 16 16 ALA CB C 13 19.418 . . . . . . . . 430 A CB . 54020 1 70 . 1 . 1 16 16 ALA N N 15 126.908 . . . . . . . . 430 A N . 54020 1 71 . 1 . 1 17 17 ASP H H 1 8.419 . . . . . . . . 431 D HN . 54020 1 72 . 1 . 1 17 17 ASP C C 13 176.064 . . . . . . . . 431 D C . 54020 1 73 . 1 . 1 17 17 ASP CA C 13 54.481 . . . . . . . . 431 D CA . 54020 1 74 . 1 . 1 17 17 ASP CB C 13 41.083 . . . . . . . . 431 D CB . 54020 1 75 . 1 . 1 17 17 ASP N N 15 120.309 . . . . . . . . 431 D N . 54020 1 76 . 1 . 1 18 18 ASP H H 1 8.331 . . . . . . . . 432 D HN . 54020 1 77 . 1 . 1 18 18 ASP C C 13 176.495 . . . . . . . . 432 D C . 54020 1 78 . 1 . 1 18 18 ASP CA C 13 54.388 . . . . . . . . 432 D CA . 54020 1 79 . 1 . 1 18 18 ASP CB C 13 41.159 . . . . . . . . 432 D CB . 54020 1 80 . 1 . 1 18 18 ASP N N 15 120.714 . . . . . . . . 432 D N . 54020 1 81 . 1 . 1 19 19 GLU H H 1 8.471 . . . . . . . . 433 E HN . 54020 1 82 . 1 . 1 19 19 GLU C C 13 176.814 . . . . . . . . 433 E C . 54020 1 83 . 1 . 1 19 19 GLU CA C 13 56.890 . . . . . . . . 433 E CA . 54020 1 84 . 1 . 1 19 19 GLU CB C 13 30.089 . . . . . . . . 433 E CB . 54020 1 85 . 1 . 1 19 19 GLU N N 15 121.541 . . . . . . . . 433 E N . 54020 1 86 . 1 . 1 20 20 GLY H H 1 8.478 . . . . . . . . 434 G HN . 54020 1 87 . 1 . 1 20 20 GLY C C 13 175.579 . . . . . . . . 434 G C . 54020 1 88 . 1 . 1 20 20 GLY CA C 13 45.271 . . . . . . . . 434 G CA . 54020 1 89 . 1 . 1 20 20 GLY N N 15 109.773 . . . . . . . . 434 G N . 54020 1 90 . 1 . 1 21 21 GLU H H 1 8.251 . . . . . . . . 435 E HN . 54020 1 91 . 1 . 1 21 21 GLU C C 13 176.280 . . . . . . . . 435 E C . 54020 1 92 . 1 . 1 21 21 GLU CA C 13 56.471 . . . . . . . . 435 E CA . 54020 1 93 . 1 . 1 21 21 GLU CB C 13 30.308 . . . . . . . . 435 E CB . 54020 1 94 . 1 . 1 21 21 GLU N N 15 120.620 . . . . . . . . 435 E N . 54020 1 95 . 1 . 1 22 22 PHE H H 1 8.419 . . . . . . . . 436 F HN . 54020 1 96 . 1 . 1 22 22 PHE C C 13 175.242 . . . . . . . . 436 F C . 54020 1 97 . 1 . 1 22 22 PHE CA C 13 57.574 . . . . . . . . 436 F CA . 54020 1 98 . 1 . 1 22 22 PHE CB C 13 39.638 . . . . . . . . 436 F CB . 54020 1 99 . 1 . 1 22 22 PHE N N 15 121.320 . . . . . . . . 436 F N . 54020 1 100 . 1 . 1 23 23 ASP H H 1 8.304 . . . . . . . . 437 D HN . 54020 1 101 . 1 . 1 23 23 ASP C C 13 175.906 . . . . . . . . 437 D C . 54020 1 102 . 1 . 1 23 23 ASP CA C 13 53.941 . . . . . . . . 437 D CA . 54020 1 103 . 1 . 1 23 23 ASP CB C 13 41.439 . . . . . . . . 437 D CB . 54020 1 104 . 1 . 1 23 23 ASP N N 15 123.092 . . . . . . . . 437 D N . 54020 1 105 . 1 . 1 24 24 GLU H H 1 8.448 . . . . . . . . 438 E HN . 54020 1 106 . 1 . 1 24 24 GLU C C 13 176.507 . . . . . . . . 438 E C . 54020 1 107 . 1 . 1 24 24 GLU CA C 13 56.730 . . . . . . . . 438 E CA . 54020 1 108 . 1 . 1 24 24 GLU CB C 13 29.972 . . . . . . . . 438 E CB . 54020 1 109 . 1 . 1 24 24 GLU N N 15 122.337 . . . . . . . . 438 E N . 54020 1 110 . 1 . 1 25 25 HIS H H 1 8.609 . . . . . . . . 439 H HN . 54020 1 111 . 1 . 1 25 25 HIS C C 13 174.499 . . . . . . . . 439 H C . 54020 1 112 . 1 . 1 25 25 HIS CA C 13 55.658 . . . . . . . . 439 H CA . 54020 1 113 . 1 . 1 25 25 HIS CB C 13 29.002 . . . . . . . . 439 H CB . 54020 1 114 . 1 . 1 25 25 HIS N N 15 119.245 . . . . . . . . 439 H N . 54020 1 115 . 1 . 1 26 26 ASP H H 1 8.476 . . . . . . . . 440 D HN . 54020 1 116 . 1 . 1 26 26 ASP C C 13 175.382 . . . . . . . . 440 D C . 54020 1 117 . 1 . 1 26 26 ASP CA C 13 54.737 . . . . . . . . 440 D CA . 54020 1 118 . 1 . 1 26 26 ASP CB C 13 40.994 . . . . . . . . 440 D CB . 54020 1 119 . 1 . 1 26 26 ASP N N 15 121.676 . . . . . . . . 440 D N . 54020 1 120 . 1 . 1 27 27 GLN H H 1 8.423 . . . . . . . . 441 Q HN . 54020 1 121 . 1 . 1 27 27 GLN C C 13 175.740 . . . . . . . . 441 Q C . 54020 1 122 . 1 . 1 27 27 GLN CA C 13 55.773 . . . . . . . . 441 Q CA . 54020 1 123 . 1 . 1 27 27 GLN CB C 13 29.553 . . . . . . . . 441 Q CB . 54020 1 124 . 1 . 1 27 27 GLN N N 15 120.115 . . . . . . . . 441 Q N . 54020 1 125 . 1 . 1 28 28 ASP H H 1 8.473 . . . . . . . . 442 D HN . 54020 1 126 . 1 . 1 28 28 ASP C C 13 176.044 . . . . . . . . 442 D C . 54020 1 127 . 1 . 1 28 28 ASP CA C 13 54.618 . . . . . . . . 442 D CA . 54020 1 128 . 1 . 1 28 28 ASP CB C 13 40.896 . . . . . . . . 442 D CB . 54020 1 129 . 1 . 1 28 28 ASP N N 15 122.116 . . . . . . . . 442 D N . 54020 1 130 . 1 . 1 29 29 VAL H H 1 8.130 . . . . . . . . 443 V HN . 54020 1 131 . 1 . 1 29 29 VAL C C 13 175.423 . . . . . . . . 443 V C . 54020 1 132 . 1 . 1 29 29 VAL CA C 13 62.112 . . . . . . . . 443 V CA . 54020 1 133 . 1 . 1 29 29 VAL CB C 13 33.071 . . . . . . . . 443 V CB . 54020 1 134 . 1 . 1 29 29 VAL N N 15 119.924 . . . . . . . . 443 V N . 54020 1 135 . 1 . 1 30 30 GLU H H 1 8.126 . . . . . . . . 444 E HN . 54020 1 136 . 1 . 1 30 30 GLU C C 13 171.255 . . . . . . . . 444 E C . 54020 1 137 . 1 . 1 30 30 GLU CA C 13 58.198 . . . . . . . . 444 E CA . 54020 1 138 . 1 . 1 30 30 GLU CB C 13 31.052 . . . . . . . . 444 E CB . 54020 1 139 . 1 . 1 30 30 GLU N N 15 129.731 . . . . . . . . 444 E N . 54020 1 stop_ save_