################################### # 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 25359 _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' . . . 25359 1 2 '3D HNCACB' . . . 25359 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.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 1 279 279 GLN H H 1 8.21 0.02 . 1 . . . . 678 GLN H . 25359 1 2 . 1 1 279 279 GLN CA C 13 55.1 0.3 . 1 . . . . 678 GLN CA . 25359 1 3 . 1 1 279 279 GLN CB C 13 28.9 0.3 . 1 . . . . 678 GLN CB . 25359 1 4 . 1 1 279 279 GLN N N 15 122.1 0.3 . 1 . . . . 678 GLN N . 25359 1 5 . 1 1 280 280 ALA H H 1 8.34 0.02 . 1 . . . . 679 ALA H . 25359 1 6 . 1 1 280 280 ALA CA C 13 51.9 0.3 . 1 . . . . 679 ALA CA . 25359 1 7 . 1 1 280 280 ALA CB C 13 18.4 0.3 . 1 . . . . 679 ALA CB . 25359 1 8 . 1 1 280 280 ALA N N 15 126.3 0.3 . 1 . . . . 679 ALA N . 25359 1 9 . 1 1 281 281 SER H H 1 8.20 0.02 . 1 . . . . 680 SER H . 25359 1 10 . 1 1 281 281 SER CA C 13 58.0 0.3 . 1 . . . . 680 SER CA . 25359 1 11 . 1 1 281 281 SER CB C 13 63.1 0.3 . 1 . . . . 680 SER CB . 25359 1 12 . 1 1 281 281 SER N N 15 115.4 0.3 . 1 . . . . 680 SER N . 25359 1 13 . 1 1 282 282 ASN H H 1 8.15 0.02 . 1 . . . . 681 ASN H . 25359 1 14 . 1 1 282 282 ASN CA C 13 52.8 0.3 . 1 . . . . 681 ASN CA . 25359 1 15 . 1 1 282 282 ASN CB C 13 38.0 0.3 . 1 . . . . 681 ASN CB . 25359 1 16 . 1 1 282 282 ASN N N 15 120.1 0.3 . 1 . . . . 681 ASN N . 25359 1 17 . 1 1 283 283 TYR H H 1 7.89 0.02 . 1 . . . . 682 TYR H . 25359 1 18 . 1 1 283 283 TYR CA C 13 57.2 0.3 . 1 . . . . 682 TYR CA . 25359 1 19 . 1 1 283 283 TYR CB C 13 38.0 0.3 . 1 . . . . 682 TYR CB . 25359 1 20 . 1 1 283 283 TYR N N 15 120.9 0.3 . 1 . . . . 682 TYR N . 25359 1 21 . 1 1 284 284 ASP H H 1 8.00 0.02 . 1 . . . . 683 ASP H . 25359 1 22 . 1 1 284 284 ASP CA C 13 51.0 0.3 . 1 . . . . 683 ASP CA . 25359 1 23 . 1 1 284 284 ASP CB C 13 41.1 0.3 . 1 . . . . 683 ASP CB . 25359 1 24 . 1 1 284 284 ASP N N 15 125.3 0.3 . 1 . . . . 683 ASP N . 25359 1 25 . 1 1 285 285 PRO CA C 13 63.5 0.3 . 1 . . . . 684 PRO CA . 25359 1 26 . 1 1 285 285 PRO CB C 13 31.1 0.3 . 1 . . . . 684 PRO CB . 25359 1 27 . 1 1 286 286 ASP H H 1 8.18 0.02 . 1 . . . . 685 ASP H . 25359 1 28 . 1 1 286 286 ASP CA C 13 54.0 0.3 . 1 . . . . 685 ASP CA . 25359 1 29 . 1 1 286 286 ASP CB C 13 40.1 0.3 . 1 . . . . 685 ASP CB . 25359 1 30 . 1 1 286 286 ASP N N 15 118.5 0.3 . 1 . . . . 685 ASP N . 25359 1 31 . 1 1 287 287 TYR H H 1 7.55 0.02 . 1 . . . . 686 TYR H . 25359 1 32 . 1 1 287 287 TYR CA C 13 57.7 0.3 . 1 . . . . 686 TYR CA . 25359 1 33 . 1 1 287 287 TYR CB C 13 38.2 0.3 . 1 . . . . 686 TYR CB . 25359 1 34 . 1 1 287 287 TYR N N 15 121.1 0.3 . 1 . . . . 686 TYR N . 25359 1 35 . 1 1 288 288 ASP H H 1 7.83 0.02 . 1 . . . . 687 ASP H . 25359 1 36 . 1 1 288 288 ASP CA C 13 53.1 0.3 . 1 . . . . 687 ASP CA . 25359 1 37 . 1 1 288 288 ASP CB C 13 40.2 0.3 . 1 . . . . 687 ASP CB . 25359 1 38 . 1 1 288 288 ASP N N 15 123.7 0.3 . 1 . . . . 687 ASP N . 25359 1 39 . 1 1 289 289 TYR H H 1 7.87 0.02 . 1 . . . . 688 TYR H . 25359 1 40 . 1 1 289 289 TYR CA C 13 58.9 0.3 . 1 . . . . 688 TYR CA . 25359 1 41 . 1 1 289 289 TYR CB C 13 37.5 0.3 . 1 . . . . 688 TYR CB . 25359 1 42 . 1 1 289 289 TYR N N 15 122.3 0.3 . 1 . . . . 688 TYR N . 25359 1 43 . 1 1 290 290 GLU H H 1 8.14 0.02 . 1 . . . . 689 GLU H . 25359 1 44 . 1 1 290 290 GLU CA C 13 57.0 0.3 . 1 . . . . 689 GLU CA . 25359 1 45 . 1 1 290 290 GLU CB C 13 28.9 0.3 . 1 . . . . 689 GLU CB . 25359 1 46 . 1 1 290 290 GLU N N 15 121.0 0.3 . 1 . . . . 689 GLU N . 25359 1 47 . 1 1 291 291 SER H H 1 7.83 0.02 . 1 . . . . 690 SER H . 25359 1 48 . 1 1 291 291 SER CA C 13 58.4 0.3 . 1 . . . . 690 SER CA . 25359 1 49 . 1 1 291 291 SER CB C 13 62.9 0.3 . 1 . . . . 690 SER CB . 25359 1 50 . 1 1 291 291 SER N N 15 115.7 0.3 . 1 . . . . 690 SER N . 25359 1 51 . 1 1 292 292 ALA H H 1 7.98 0.02 . 1 . . . . 691 ALA H . 25359 1 52 . 1 1 292 292 ALA CA C 13 52.4 0.3 . 1 . . . . 691 ALA CA . 25359 1 53 . 1 1 292 292 ALA CB C 13 18.2 0.3 . 1 . . . . 691 ALA CB . 25359 1 54 . 1 1 292 292 ALA N N 15 125.4 0.3 . 1 . . . . 691 ALA N . 25359 1 55 . 1 1 293 293 THR H H 1 7.84 0.02 . 1 . . . . 692 THR H . 25359 1 56 . 1 1 293 293 THR CA C 13 61.6 0.3 . 1 . . . . 692 THR CA . 25359 1 57 . 1 1 293 293 THR CB C 13 69.2 0.3 . 1 . . . . 692 THR CB . 25359 1 58 . 1 1 293 293 THR N N 15 112.1 0.3 . 1 . . . . 692 THR N . 25359 1 59 . 1 1 294 294 GLN H H 1 8.10 0.02 . 1 . . . . 693 GLN H . 25359 1 60 . 1 1 294 294 GLN CA C 13 55.6 0.3 . 1 . . . . 693 GLN CA . 25359 1 61 . 1 1 294 294 GLN CB C 13 28.2 0.3 . 1 . . . . 693 GLN CB . 25359 1 62 . 1 1 294 294 GLN N N 15 122.4 0.3 . 1 . . . . 693 GLN N . 25359 1 63 . 1 1 295 295 ASP H H 1 8.22 0.02 . 1 . . . . 694 ASP H . 25359 1 64 . 1 1 295 295 ASP CA C 13 54.2 0.3 . 1 . . . . 694 ASP CA . 25359 1 65 . 1 1 295 295 ASP CB C 13 40.3 0.3 . 1 . . . . 694 ASP CB . 25359 1 66 . 1 1 295 295 ASP N N 15 121.5 0.3 . 1 . . . . 694 ASP N . 25359 1 67 . 1 1 296 296 GLY H H 1 8.16 0.02 . 1 . . . . 695 GLY H . 25359 1 68 . 1 1 296 296 GLY CA C 13 45.0 0.3 . 1 . . . . 695 GLY CA . 25359 1 69 . 1 1 296 296 GLY N N 15 109.8 0.3 . 1 . . . . 695 GLY N . 25359 1 70 . 1 1 297 297 ALA H H 1 8.00 0.02 . 1 . . . . 696 ALA H . 25359 1 71 . 1 1 297 297 ALA CA C 13 52.1 0.3 . 1 . . . . 696 ALA CA . 25359 1 72 . 1 1 297 297 ALA CB C 13 18.2 0.3 . 1 . . . . 696 ALA CB . 25359 1 73 . 1 1 297 297 ALA N N 15 123.8 0.3 . 1 . . . . 696 ALA N . 25359 1 74 . 1 1 298 298 LYS H H 1 8.09 0.02 . 1 . . . . 697 LYS H . 25359 1 75 . 1 1 298 298 LYS CA C 13 55.5 0.3 . 1 . . . . 697 LYS CA . 25359 1 76 . 1 1 298 298 LYS CB C 13 32.2 0.3 . 1 . . . . 697 LYS CB . 25359 1 77 . 1 1 298 298 LYS N N 15 119.8 0.3 . 1 . . . . 697 LYS N . 25359 1 78 . 1 1 299 299 ASP H H 1 8.15 0.02 . 1 . . . . 698 ASP H . 25359 1 79 . 1 1 299 299 ASP CA C 13 53.7 0.3 . 1 . . . . 698 ASP CA . 25359 1 80 . 1 1 299 299 ASP CB C 13 40.4 0.3 . 1 . . . . 698 ASP CB . 25359 1 81 . 1 1 299 299 ASP N N 15 120.8 0.3 . 1 . . . . 698 ASP N . 25359 1 stop_ save_