################################### # 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 18385 _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' . . . 18385 1 2 '3D 1H-15N TOCSY' . . . 18385 1 3 '3D 1H-15N NOESY' . . . 18385 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 1 1 ALA H H 1 8.426 0.002 . 1 . . . . 1 ALA H . 18385 1 2 . 1 1 1 1 ALA N N 15 124.683 0.020 . 1 . . . . 1 ALA N . 18385 1 3 . 1 1 2 2 ARG H H 1 8.573 0.002 . 1 . . . . 2 ARG H . 18385 1 4 . 1 1 2 2 ARG N N 15 120.952 0.020 . 1 . . . . 2 ARG N . 18385 1 5 . 1 1 3 3 THR H H 1 8.378 0.002 . 1 . . . . 3 THR H . 18385 1 6 . 1 1 3 3 THR N N 15 115.564 0.020 . 1 . . . . 3 THR N . 18385 1 7 . 1 1 4 4 LYS H H 1 8.587 0.002 . 1 . . . . 4 LYS H . 18385 1 8 . 1 1 4 4 LYS N N 15 123.665 0.020 . 1 . . . . 4 LYS N . 18385 1 9 . 1 1 5 5 GLN H H 1 8.677 0.002 . 1 . . . . 5 GLN H . 18385 1 10 . 1 1 5 5 GLN N N 15 121.879 0.020 . 1 . . . . 5 GLN N . 18385 1 11 . 1 1 6 6 THR H H 1 8.462 0.002 . 1 . . . . 6 THR H . 18385 1 12 . 1 1 6 6 THR N N 15 116.344 0.020 . 1 . . . . 6 THR N . 18385 1 13 . 1 1 7 7 ALA H H 1 8.571 0.002 . 1 . . . . 7 ALA H . 18385 1 14 . 1 1 7 7 ALA N N 15 126.703 0.020 . 1 . . . . 7 ALA N . 18385 1 15 . 1 1 8 8 ARG H H 1 8.590 0.002 . 1 . . . . 8 ARG H . 18385 1 16 . 1 1 8 8 ARG N N 15 121.024 0.020 . 1 . . . . 8 ARG N . 18385 1 17 . 1 1 9 9 LYS H H 1 8.715 0.002 . 1 . . . . 9 LYS H . 18385 1 18 . 1 1 9 9 LYS N N 15 123.420 0.020 . 1 . . . . 9 LYS N . 18385 1 19 . 1 1 10 10 SER H H 1 8.742 0.002 . 1 . . . . 10 SER H . 18385 1 20 . 1 1 10 10 SER N N 15 117.588 0.020 . 1 . . . . 10 SER N . 18385 1 21 . 1 1 11 11 THR H H 1 8.578 0.002 . 1 . . . . 11 THR H . 18385 1 22 . 1 1 11 11 THR N N 15 115.471 0.020 . 1 . . . . 11 THR N . 18385 1 23 . 1 1 12 12 GLY H H 1 8.657 0.002 . 1 . . . . 12 GLY H . 18385 1 24 . 1 1 12 12 GLY N N 15 110.729 0.020 . 1 . . . . 12 GLY N . 18385 1 25 . 1 1 13 13 GLY H H 1 8.527 0.002 . 1 . . . . 13 GLY H . 18385 1 26 . 1 1 13 13 GLY N N 15 108.517 0.020 . 1 . . . . 13 GLY N . 18385 1 27 . 1 1 14 14 LYS H H 1 8.409 0.002 . 1 . . . . 14 LYS H . 18385 1 28 . 1 1 14 14 LYS N N 15 120.457 0.020 . 1 . . . . 14 LYS N . 18385 1 29 . 1 1 15 15 ALA H H 1 8.638 0.002 . 1 . . . . 15 ALA H . 18385 1 30 . 1 1 15 15 ALA N N 15 126.956 0.020 . 1 . . . . 15 ALA N . 18385 1 31 . 1 1 17 17 ARG H H 1 8.714 0.002 . 1 . . . . 17 ARG H . 18385 1 32 . 1 1 17 17 ARG N N 15 121.782 0.020 . 1 . . . . 17 ARG N . 18385 1 33 . 1 1 18 18 LYS H H 1 8.682 0.002 . 1 . . . . 18 LYS H . 18385 1 34 . 1 1 18 18 LYS N N 15 123.308 0.020 . 1 . . . . 18 LYS N . 18385 1 35 . 1 1 19 19 GLN H H 1 8.703 0.002 . 1 . . . . 19 GLN H . 18385 1 36 . 1 1 19 19 GLN N N 15 122.306 0.020 . 1 . . . . 19 GLN N . 18385 1 37 . 1 1 20 20 LEU H H 1 8.599 0.002 . 1 . . . . 20 LEU H . 18385 1 38 . 1 1 20 20 LEU N N 15 124.243 0.020 . 1 . . . . 20 LEU N . 18385 1 39 . 1 1 21 21 ALA H H 1 8.612 0.002 . 1 . . . . 21 ALA H . 18385 1 40 . 1 1 21 21 ALA N N 15 125.104 0.020 . 1 . . . . 21 ALA N . 18385 1 41 . 1 1 22 22 THR H H 1 8.351 0.002 . 1 . . . . 22 THR H . 18385 1 42 . 1 1 22 22 THR N N 15 114.173 0.020 . 1 . . . . 22 THR N . 18385 1 43 . 1 1 23 23 LYS H H 1 8.580 0.002 . 1 . . . . 23 LYS H . 18385 1 44 . 1 1 23 23 LYS N N 15 123.959 0.020 . 1 . . . . 23 LYS N . 18385 1 45 . 1 1 24 24 ALA H H 1 8.548 0.002 . 1 . . . . 24 ALA H . 18385 1 46 . 1 1 24 24 ALA N N 15 125.370 0.020 . 1 . . . . 24 ALA N . 18385 1 47 . 1 1 25 25 ALA H H 1 8.499 0.002 . 1 . . . . 25 ALA H . 18385 1 48 . 1 1 25 25 ALA N N 15 123.534 0.020 . 1 . . . . 25 ALA N . 18385 1 49 . 1 1 26 26 ARG H H 1 8.540 0.002 . 1 . . . . 26 ARG H . 18385 1 50 . 1 1 26 26 ARG N N 15 120.767 0.020 . 1 . . . . 26 ARG N . 18385 1 51 . 1 1 27 27 LYS H H 1 8.682 0.002 . 1 . . . . 27 LYS H . 18385 1 52 . 1 1 27 27 LYS N N 15 123.308 0.020 . 1 . . . . 27 LYS N . 18385 1 53 . 1 1 28 28 SER H H 1 8.582 0.002 . 1 . . . . 28 SER H . 18385 1 54 . 1 1 28 28 SER N N 15 117.550 0.020 . 1 . . . . 28 SER N . 18385 1 55 . 1 1 29 29 ALA H H 1 8.596 0.002 . 1 . . . . 29 ALA H . 18385 1 56 . 1 1 29 29 ALA N N 15 126.926 0.020 . 1 . . . . 29 ALA N . 18385 1 57 . 1 1 31 31 ALA H H 1 8.764 0.002 . 1 . . . . 31 ALA H . 18385 1 58 . 1 1 31 31 ALA N N 15 124.681 0.020 . 1 . . . . 31 ALA N . 18385 1 59 . 1 1 32 32 THR H H 1 8.420 0.002 . 1 . . . . 32 THR H . 18385 1 60 . 1 1 32 32 THR N N 15 113.031 0.020 . 1 . . . . 32 THR N . 18385 1 61 . 1 1 33 33 GLY H H 1 8.657 0.002 . 1 . . . . 33 GLY H . 18385 1 62 . 1 1 33 33 GLY N N 15 110.729 0.020 . 1 . . . . 33 GLY N . 18385 1 63 . 1 1 34 34 GLY H H 1 8.491 0.002 . 1 . . . . 34 GLY H . 18385 1 64 . 1 1 34 34 GLY N N 15 108.476 0.020 . 1 . . . . 34 GLY N . 18385 1 65 . 1 1 35 35 VAL H H 1 8.278 0.002 . 1 . . . . 35 VAL H . 18385 1 66 . 1 1 35 35 VAL N N 15 119.471 0.020 . 1 . . . . 35 VAL N . 18385 1 67 . 1 1 36 36 LYS H H 1 8.696 0.002 . 1 . . . . 36 LYS H . 18385 1 68 . 1 1 36 36 LYS N N 15 126.158 0.020 . 1 . . . . 36 LYS N . 18385 1 69 . 1 1 37 37 LYS H H 1 8.678 0.002 . 1 . . . . 37 LYS H . 18385 1 70 . 1 1 37 37 LYS N N 15 124.589 0.020 . 1 . . . . 37 LYS N . 18385 1 71 . 1 1 39 39 HIS H H 1 8.644 0.002 . 1 . . . . 39 HIS H . 18385 1 72 . 1 1 39 39 HIS N N 15 120.469 0.020 . 1 . . . . 39 HIS N . 18385 1 73 . 1 1 40 40 ARG H H 1 8.500 0.002 . 1 . . . . 40 ARG H . 18385 1 74 . 1 1 40 40 ARG N N 15 123.080 0.020 . 1 . . . . 40 ARG N . 18385 1 75 . 1 1 41 41 TYR H H 1 8.611 0.002 . 1 . . . . 41 TYR H . 18385 1 76 . 1 1 41 41 TYR N N 15 122.231 0.020 . 1 . . . . 41 TYR N . 18385 1 77 . 1 1 42 42 ARG H H 1 8.413 0.002 . 1 . . . . 42 ARG H . 18385 1 78 . 1 1 42 42 ARG N N 15 125.604 0.020 . 1 . . . . 42 ARG N . 18385 1 79 . 1 1 44 44 GLY H H 1 8.774 0.002 . 1 . . . . 44 GLY H . 18385 1 80 . 1 1 44 44 GLY N N 15 109.204 0.020 . 1 . . . . 44 GLY N . 18385 1 81 . 1 1 45 45 THR H H 1 8.164 0.002 . 1 . . . . 45 THR H . 18385 1 82 . 1 1 45 45 THR N N 15 113.642 0.020 . 1 . . . . 45 THR N . 18385 1 83 . 1 1 46 46 VAL H H 1 8.426 0.002 . 1 . . . . 46 VAL H . 18385 1 84 . 1 1 46 46 VAL N N 15 122.977 0.020 . 1 . . . . 46 VAL N . 18385 1 85 . 1 1 47 47 ALA H H 1 8.583 0.002 . 1 . . . . 47 ALA H . 18385 1 86 . 1 1 47 47 ALA N N 15 127.396 0.020 . 1 . . . . 47 ALA N . 18385 1 87 . 1 1 48 48 LEU H H 1 8.405 0.002 . 1 . . . . 48 LEU H . 18385 1 88 . 1 1 48 48 LEU N N 15 121.381 0.020 . 1 . . . . 48 LEU N . 18385 1 89 . 1 1 49 49 ARG H H 1 8.449 0.002 . 1 . . . . 49 ARG H . 18385 1 90 . 1 1 49 49 ARG N N 15 121.213 0.020 . 1 . . . . 49 ARG N . 18385 1 91 . 1 1 50 50 GLU H H 1 8.501 0.002 . 1 . . . . 50 GLU H . 18385 1 92 . 1 1 50 50 GLU N N 15 121.779 0.020 . 1 . . . . 50 GLU N . 18385 1 93 . 1 1 51 51 ILE H H 1 8.387 0.002 . 1 . . . . 51 ILE H . 18385 1 94 . 1 1 51 51 ILE N N 15 122.748 0.020 . 1 . . . . 51 ILE N . 18385 1 95 . 1 1 52 52 ARG H H 1 8.567 0.002 . 1 . . . . 52 ARG H . 18385 1 96 . 1 1 52 52 ARG N N 15 124.828 0.020 . 1 . . . . 52 ARG N . 18385 1 97 . 1 1 53 53 ARG H H 1 8.490 0.002 . 1 . . . . 53 ARG H . 18385 1 98 . 1 1 53 53 ARG N N 15 122.219 0.020 . 1 . . . . 53 ARG N . 18385 1 99 . 1 1 54 54 TYR H H 1 8.459 0.002 . 1 . . . . 54 TYR H . 18385 1 100 . 1 1 54 54 TYR N N 15 120.840 0.020 . 1 . . . . 54 TYR N . 18385 1 101 . 1 1 55 55 GLN H H 1 8.361 0.002 . 1 . . . . 55 GLN H . 18385 1 102 . 1 1 55 55 GLN N N 15 122.412 0.020 . 1 . . . . 55 GLN N . 18385 1 103 . 1 1 56 56 LYS H H 1 8.600 0.002 . 1 . . . . 56 LYS H . 18385 1 104 . 1 1 56 56 LYS N N 15 123.328 0.020 . 1 . . . . 56 LYS N . 18385 1 105 . 1 1 57 57 SER H H 1 8.714 0.002 . 1 . . . . 57 SER H . 18385 1 106 . 1 1 57 57 SER N N 15 117.608 0.020 . 1 . . . . 57 SER N . 18385 1 107 . 1 1 58 58 THR H H 1 8.379 0.002 . 1 . . . . 58 THR H . 18385 1 108 . 1 1 58 58 THR N N 15 115.100 0.020 . 1 . . . . 58 THR N . 18385 1 109 . 1 1 59 59 GLU H H 1 8.144 0.002 . 1 . . . . 59 GLU H . 18385 1 110 . 1 1 59 59 GLU N N 15 127.278 0.020 . 1 . . . . 59 GLU N . 18385 1 stop_ save_