################################### # 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 54019 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MEC-7 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' . . . 54019 1 3 '3D HNCACB' . . . 54019 1 4 '3D HNN' . . . 54019 1 5 '3D HNCACO' . . . 54019 1 6 '3D HNCO' . . . 54019 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 . . 54019 1 2 $software_2 . . 54019 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 8.608 . . . . . . . . 417 D HN . 54019 1 2 . 1 . 1 3 3 ASP C C 13 175.945 . . . . . . . . 417 D C . 54019 1 3 . 1 . 1 3 3 ASP CA C 13 54.570 . . . . . . . . 417 D CA . 54019 1 4 . 1 . 1 3 3 ASP CB C 13 40.892 . . . . . . . . 417 D CB . 54019 1 5 . 1 . 1 3 3 ASP N N 15 122.472 . . . . . . . . 417 D N . 54019 1 6 . 1 . 1 4 4 LEU H H 1 8.281 . . . . . . . . 418 L HN . 54019 1 7 . 1 . 1 4 4 LEU C C 13 176.507 . . . . . . . . 418 L C . 54019 1 8 . 1 . 1 4 4 LEU CA C 13 55.574 . . . . . . . . 418 L CA . 54019 1 9 . 1 . 1 4 4 LEU CB C 13 42.236 . . . . . . . . 418 L CB . 54019 1 10 . 1 . 1 4 4 LEU N N 15 122.239 . . . . . . . . 418 L N . 54019 1 11 . 1 . 1 5 5 VAL H H 1 8.237 . . . . . . . . 419 V HN . 54019 1 12 . 1 . 1 5 5 VAL C C 13 176.583 . . . . . . . . 419 V C . 54019 1 13 . 1 . 1 5 5 VAL CA C 13 62.875 . . . . . . . . 419 V CA . 54019 1 14 . 1 . 1 5 5 VAL CB C 13 32.494 . . . . . . . . 419 V CB . 54019 1 15 . 1 . 1 5 5 VAL N N 15 121.763 . . . . . . . . 419 V N . 54019 1 16 . 1 . 1 6 6 SER H H 1 8.438 . . . . . . . . 420 S HN . 54019 1 17 . 1 . 1 6 6 SER C C 13 174.383 . . . . . . . . 420 S C . 54019 1 18 . 1 . 1 6 6 SER CA C 13 58.698 . . . . . . . . 420 S CA . 54019 1 19 . 1 . 1 6 6 SER CB C 13 64.176 . . . . . . . . 420 S CB . 54019 1 20 . 1 . 1 6 6 SER N N 15 119.614 . . . . . . . . 420 S N . 54019 1 21 . 1 . 1 7 7 GLU H H 1 8.537 . . . . . . . . 421 E HN . 54019 1 22 . 1 . 1 7 7 GLU C C 13 174.671 . . . . . . . . 421 E C . 54019 1 23 . 1 . 1 7 7 GLU CA C 13 57.215 . . . . . . . . 421 E CA . 54019 1 24 . 1 . 1 7 7 GLU CB C 13 29.908 . . . . . . . . 421 E CB . 54019 1 25 . 1 . 1 7 7 GLU N N 15 123.155 . . . . . . . . 421 E N . 54019 1 26 . 1 . 1 8 8 TYR H H 1 8.206 . . . . . . . . 422 Y HN . 54019 1 27 . 1 . 1 8 8 TYR C C 13 175.931 . . . . . . . . 422 Y C . 54019 1 28 . 1 . 1 8 8 TYR CA C 13 58.259 . . . . . . . . 422 Y CA . 54019 1 29 . 1 . 1 8 8 TYR CB C 13 38.511 . . . . . . . . 422 Y CB . 54019 1 30 . 1 . 1 8 8 TYR N N 15 120.601 . . . . . . . . 422 Y N . 54019 1 31 . 1 . 1 9 9 GLN H H 1 8.184 . . . . . . . . 423 Q HN . 54019 1 32 . 1 . 1 9 9 GLN CA C 13 55.956 . . . . . . . . 423 Q CA . 54019 1 33 . 1 . 1 9 9 GLN CB C 13 29.233 . . . . . . . . 423 Q CB . 54019 1 34 . 1 . 1 9 9 GLN N N 15 122.635 . . . . . . . . 423 Q N . 54019 1 35 . 1 . 1 10 10 GLN H H 1 8.355 . . . . . . . . 424 Q HN . 54019 1 36 . 1 . 1 10 10 GLN CA C 13 56.281 . . . . . . . . 424 Q CA . 54019 1 37 . 1 . 1 10 10 GLN CB C 13 29.138 . . . . . . . . 424 Q CB . 54019 1 38 . 1 . 1 10 10 GLN N N 15 121.671 . . . . . . . . 424 Q N . 54019 1 39 . 1 . 1 11 11 TYR H H 1 8.323 . . . . . . . . 425 Y HN . 54019 1 40 . 1 . 1 11 11 TYR CA C 13 58.352 . . . . . . . . 425 Y CA . 54019 1 41 . 1 . 1 11 11 TYR CB C 13 38.572 . . . . . . . . 425 Y CB . 54019 1 42 . 1 . 1 11 11 TYR N N 15 121.699 . . . . . . . . 425 Y N . 54019 1 43 . 1 . 1 12 12 GLN H H 1 8.206 . . . . . . . . 426 Q HN . 54019 1 44 . 1 . 1 12 12 GLN CA C 13 55.611 . . . . . . . . 426 Q CA . 54019 1 45 . 1 . 1 12 12 GLN CB C 13 29.684 . . . . . . . . 426 Q CB . 54019 1 46 . 1 . 1 12 12 GLN N N 15 122.988 . . . . . . . . 426 Q N . 54019 1 47 . 1 . 1 13 13 GLU H H 1 8.470 . . . . . . . . 427 E HN . 54019 1 48 . 1 . 1 13 13 GLU C C 13 174.843 . . . . . . . . 427 E C . 54019 1 49 . 1 . 1 13 13 GLU CA C 13 56.786 . . . . . . . . 427 E CA . 54019 1 50 . 1 . 1 13 13 GLU CB C 13 29.938 . . . . . . . . 427 E CB . 54019 1 51 . 1 . 1 13 13 GLU N N 15 123.199 . . . . . . . . 427 E N . 54019 1 52 . 1 . 1 14 14 ALA H H 1 8.440 . . . . . . . . 428 A HN . 54019 1 53 . 1 . 1 14 14 ALA C C 13 176.870 . . . . . . . . 428 A C . 54019 1 54 . 1 . 1 14 14 ALA CA C 13 52.491 . . . . . . . . 428 A CA . 54019 1 55 . 1 . 1 14 14 ALA CB C 13 18.795 . . . . . . . . 428 A CB . 54019 1 56 . 1 . 1 14 14 ALA N N 15 125.788 . . . . . . . . 428 A N . 54019 1 57 . 1 . 1 15 15 ALA H H 1 8.399 . . . . . . . . 429 A HN . 54019 1 58 . 1 . 1 15 15 ALA C C 13 177.261 . . . . . . . . 429 A C . 54019 1 59 . 1 . 1 15 15 ALA CA C 13 52.321 . . . . . . . . 429 A CA . 54019 1 60 . 1 . 1 15 15 ALA CB C 13 18.958 . . . . . . . . 429 A CB . 54019 1 61 . 1 . 1 15 15 ALA N N 15 124.302 . . . . . . . . 429 A N . 54019 1 62 . 1 . 1 16 16 ALA H H 1 8.437 . . . . . . . . 430 A HN . 54019 1 63 . 1 . 1 16 16 ALA C C 13 177.882 . . . . . . . . 430 A C . 54019 1 64 . 1 . 1 16 16 ALA CA C 13 52.505 . . . . . . . . 430 A CA . 54019 1 65 . 1 . 1 16 16 ALA CB C 13 18.861 . . . . . . . . 430 A CB . 54019 1 66 . 1 . 1 16 16 ALA N N 15 124.154 . . . . . . . . 430 A N . 54019 1 67 . 1 . 1 17 17 ASP H H 1 8.408 . . . . . . . . 431 D HN . 54019 1 68 . 1 . 1 17 17 ASP C C 13 177.605 . . . . . . . . 431 D C . 54019 1 69 . 1 . 1 17 17 ASP CA C 13 54.529 . . . . . . . . 431 D CA . 54019 1 70 . 1 . 1 17 17 ASP CB C 13 41.013 . . . . . . . . 431 D CB . 54019 1 71 . 1 . 1 17 17 ASP N N 15 119.906 . . . . . . . . 431 D N . 54019 1 72 . 1 . 1 18 18 GLU H H 1 8.467 . . . . . . . . 432 E HN . 54019 1 73 . 1 . 1 18 18 GLU CA C 13 57.048 . . . . . . . . 432 E CA . 54019 1 74 . 1 . 1 18 18 GLU CB C 13 30.076 . . . . . . . . 432 E CB . 54019 1 75 . 1 . 1 19 19 ASP H H 1 8.460 . . . . . . . . 433 D HN . 54019 1 76 . 1 . 1 19 19 ASP C C 13 176.392 . . . . . . . . 433 D C . 54019 1 77 . 1 . 1 19 19 ASP CA C 13 54.625 . . . . . . . . 433 D CA . 54019 1 78 . 1 . 1 19 19 ASP CB C 13 41.012 . . . . . . . . 433 D CB . 54019 1 79 . 1 . 1 19 19 ASP N N 15 121.533 . . . . . . . . 433 D N . 54019 1 80 . 1 . 1 20 20 ALA H H 1 8.208 . . . . . . . . 434 A HN . 54019 1 81 . 1 . 1 20 20 ALA C C 13 177.078 . . . . . . . . 434 A C . 54019 1 82 . 1 . 1 20 20 ALA CA C 13 52.675 . . . . . . . . 434 A CA . 54019 1 83 . 1 . 1 20 20 ALA CB C 13 18.822 . . . . . . . . 434 A CB . 54019 1 84 . 1 . 1 20 20 ALA N N 15 124.883 . . . . . . . . 434 A N . 54019 1 85 . 1 . 1 21 21 ALA H H 1 8.322 . . . . . . . . 435 A HN . 54019 1 86 . 1 . 1 21 21 ALA C C 13 177.809 . . . . . . . . 435 A C . 54019 1 87 . 1 . 1 21 21 ALA CA C 13 52.544 . . . . . . . . 435 A CA . 54019 1 88 . 1 . 1 21 21 ALA CB C 13 18.958 . . . . . . . . 435 A CB . 54019 1 89 . 1 . 1 21 21 ALA N N 15 123.658 . . . . . . . . 435 A N . 54019 1 90 . 1 . 1 22 22 GLU H H 1 8.369 . . . . . . . . 436 E HN . 54019 1 91 . 1 . 1 22 22 GLU C C 13 177.898 . . . . . . . . 436 E C . 54019 1 92 . 1 . 1 22 22 GLU CA C 13 56.592 . . . . . . . . 436 E CA . 54019 1 93 . 1 . 1 22 22 GLU CB C 13 30.070 . . . . . . . . 436 E CB . 54019 1 94 . 1 . 1 22 22 GLU N N 15 120.483 . . . . . . . . 436 E N . 54019 1 95 . 1 . 1 23 23 ALA H H 1 8.309 . . . . . . . . 437 A HN . 54019 1 96 . 1 . 1 23 23 ALA C C 13 176.827 . . . . . . . . 437 A C . 54019 1 97 . 1 . 1 23 23 ALA CA C 13 52.299 . . . . . . . . 437 A CA . 54019 1 98 . 1 . 1 23 23 ALA CB C 13 19.020 . . . . . . . . 437 A CB . 54019 1 99 . 1 . 1 23 23 ALA N N 15 125.585 . . . . . . . . 437 A N . 54019 1 100 . 1 . 1 24 24 PHE H H 1 8.383 . . . . . . . . 438 F HN . 54019 1 101 . 1 . 1 24 24 PHE C C 13 177.247 . . . . . . . . 438 F C . 54019 1 102 . 1 . 1 24 24 PHE CA C 13 57.815 . . . . . . . . 438 F CA . 54019 1 103 . 1 . 1 24 24 PHE CB C 13 39.693 . . . . . . . . 438 F CB . 54019 1 104 . 1 . 1 24 24 PHE N N 15 120.592 . . . . . . . . 438 F N . 54019 1 105 . 1 . 1 25 25 ASP H H 1 8.411 . . . . . . . . 439 D HN . 54019 1 106 . 1 . 1 25 25 ASP C C 13 175.817 . . . . . . . . 439 D C . 54019 1 107 . 1 . 1 25 25 ASP CA C 13 54.367 . . . . . . . . 439 D CA . 54019 1 108 . 1 . 1 25 25 ASP CB C 13 41.182 . . . . . . . . 439 D CB . 54019 1 109 . 1 . 1 25 25 ASP N N 15 123.267 . . . . . . . . 439 D N . 54019 1 110 . 1 . 1 26 26 GLY H H 1 7.781 . . . . . . . . 440 G HN . 54019 1 111 . 1 . 1 26 26 GLY CA C 13 45.358 . . . . . . . . 440 G CA . 54019 1 112 . 1 . 1 26 26 GLY N N 15 109.308 . . . . . . . . 440 G N . 54019 1 113 . 1 . 1 27 27 GLU H H 1 7.984 . . . . . . . . 441 E HN . 54019 1 114 . 1 . 1 27 27 GLU C C 13 173.215 . . . . . . . . 441 E C . 54019 1 115 . 1 . 1 27 27 GLU CA C 13 58.240 . . . . . . . . 441 E CA . 54019 1 116 . 1 . 1 27 27 GLU CB C 13 30.767 . . . . . . . . 441 E CB . 54019 1 117 . 1 . 1 27 27 GLU N N 15 125.649 . . . . . . . . 441 E N . 54019 1 stop_ save_