################################### # 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 36260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' 1 $15N_sample isotropic 36260 1 2 '2D 1H-13C HSQC' 2 $13C15N_sample isotropic 36260 1 3 '2D 1H-1H TOCSY' 3 $sample_3 isotropic 36260 1 4 '2D 1H-1H NOESY' 3 $sample_3 isotropic 36260 1 5 '3D half filtered NOESY' 2 $13C15N_sample isotropic 36260 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 1 1 TYR H1 H 1 8.359 0.050 . 1 . . . . A 21 TYR H1 . 36260 1 2 . 1 . 1 1 1 TYR N N 15 119.546 0.050 . 1 . . . . A 21 TYR N . 36260 1 3 . 1 . 1 2 2 ILE H H 1 9.116 0.050 . 1 . . . . A 22 ILE H . 36260 1 4 . 1 . 1 2 2 ILE N N 15 116.451 0.050 . 1 . . . . A 22 ILE N . 36260 1 5 . 1 . 1 3 3 LYS H H 1 8.542 0.050 . 1 . . . . A 23 LYS H . 36260 1 6 . 1 . 1 3 3 LYS N N 15 123.425 0.050 . 1 . . . . A 23 LYS N . 36260 1 7 . 1 . 1 4 4 LEU H H 1 9.040 0.050 . 1 . . . . A 24 LEU H . 36260 1 8 . 1 . 1 4 4 LEU N N 15 124.727 0.050 . 1 . . . . A 24 LEU N . 36260 1 9 . 1 . 1 5 5 LYS H H 1 8.682 0.050 . 1 . . . . A 25 LYS H . 36260 1 10 . 1 . 1 5 5 LYS N N 15 120.920 0.050 . 1 . . . . A 25 LYS N . 36260 1 11 . 1 . 1 6 6 VAL H H 1 9.127 0.050 . 1 . . . . A 26 VAL H . 36260 1 12 . 1 . 1 6 6 VAL N N 15 124.262 0.050 . 1 . . . . A 26 VAL N . 36260 1 13 . 1 . 1 7 7 ILE H H 1 9.020 0.050 . 1 . . . . A 27 ILE H . 36260 1 14 . 1 . 1 7 7 ILE N N 15 127.883 0.050 . 1 . . . . A 27 ILE N . 36260 1 15 . 1 . 1 8 8 GLY H H 1 8.523 0.050 . 1 . . . . A 28 GLY H . 36260 1 16 . 1 . 1 8 8 GLY N N 15 113.045 0.050 . 1 . . . . A 28 GLY N . 36260 1 17 . 1 . 1 9 9 GLN H H 1 8.799 0.050 . 1 . . . . A 29 GLN H . 36260 1 18 . 1 . 1 9 9 GLN N N 15 120.659 0.050 . 1 . . . . A 29 GLN N . 36260 1 19 . 1 . 1 10 10 ASP H H 1 8.398 0.050 . 1 . . . . A 30 ASP H . 36260 1 20 . 1 . 1 10 10 ASP N N 15 118.498 0.050 . 1 . . . . A 30 ASP N . 36260 1 21 . 1 . 1 11 11 SER H H 1 8.015 0.050 . 1 . . . . A 31 SER H . 36260 1 22 . 1 . 1 11 11 SER N N 15 111.167 0.050 . 1 . . . . A 31 SER N . 36260 1 23 . 1 . 1 12 12 SER H H 1 8.115 0.050 . 1 . . . . A 32 SER H . 36260 1 24 . 1 . 1 12 12 SER N N 15 117.617 0.050 . 1 . . . . A 32 SER N . 36260 1 25 . 1 . 1 13 13 GLU H H 1 8.632 0.050 . 1 . . . . A 33 GLU H . 36260 1 26 . 1 . 1 13 13 GLU N N 15 121.737 0.050 . 1 . . . . A 33 GLU N . 36260 1 27 . 1 . 1 14 14 ILE H H 1 8.851 0.050 . 1 . . . . A 34 ILE H . 36260 1 28 . 1 . 1 14 14 ILE N N 15 125.384 0.050 . 1 . . . . A 34 ILE N . 36260 1 29 . 1 . 1 15 15 HIS H H 1 8.620 0.050 . 1 . . . . A 35 HIS H . 36260 1 30 . 1 . 1 15 15 HIS N N 15 125.835 0.050 . 1 . . . . A 35 HIS N . 36260 1 31 . 1 . 1 16 16 PHE H H 1 9.217 0.050 . 1 . . . . A 36 PHE H . 36260 1 32 . 1 . 1 16 16 PHE N N 15 119.383 0.050 . 1 . . . . A 36 PHE N . 36260 1 33 . 1 . 1 17 17 LYS H H 1 8.795 0.050 . 1 . . . . A 37 LYS H . 36260 1 34 . 1 . 1 17 17 LYS N N 15 123.717 0.050 . 1 . . . . A 37 LYS N . 36260 1 35 . 1 . 1 18 18 VAL H H 1 9.101 0.050 . 1 . . . . A 38 VAL H . 36260 1 36 . 1 . 1 18 18 VAL N N 15 120.416 0.050 . 1 . . . . A 38 VAL N . 36260 1 37 . 1 . 1 19 19 LYS H H 1 8.643 0.050 . 1 . . . . A 39 LYS H . 36260 1 38 . 1 . 1 19 19 LYS N N 15 122.419 0.050 . 1 . . . . A 39 LYS N . 36260 1 39 . 1 . 1 20 20 MET H H 1 8.614 0.050 . 1 . . . . A 40 MET H . 36260 1 40 . 1 . 1 20 20 MET N N 15 119.546 0.050 . 1 . . . . A 40 MET N . 36260 1 41 . 1 . 1 21 21 THR H H 1 6.926 0.050 . 1 . . . . A 41 THR H . 36260 1 42 . 1 . 1 21 21 THR N N 15 100.433 0.050 . 1 . . . . A 41 THR N . 36260 1 43 . 1 . 1 22 22 THR H H 1 7.408 0.050 . 1 . . . . A 42 THR H . 36260 1 44 . 1 . 1 22 22 THR N N 15 122.706 0.050 . 1 . . . . A 42 THR N . 36260 1 45 . 1 . 1 23 23 HIS H H 1 8.777 0.050 . 1 . . . . A 43 HIS H . 36260 1 46 . 1 . 1 23 23 HIS N N 15 126.624 0.050 . 1 . . . . A 43 HIS N . 36260 1 47 . 1 . 1 24 24 LEU H H 1 9.368 0.050 . 1 . . . . A 44 LEU H . 36260 1 48 . 1 . 1 24 24 LEU N N 15 123.846 0.050 . 1 . . . . A 44 LEU N . 36260 1 49 . 1 . 1 25 25 LYS H H 1 8.546 0.050 . 1 . . . . A 45 LYS H . 36260 1 50 . 1 . 1 25 25 LYS N N 15 121.378 0.050 . 1 . . . . A 45 LYS N . 36260 1 51 . 1 . 1 26 26 LYS H H 1 7.504 0.050 . 1 . . . . A 46 LYS H . 36260 1 52 . 1 . 1 26 26 LYS N N 15 114.313 0.050 . 1 . . . . A 46 LYS N . 36260 1 53 . 1 . 1 27 27 LEU H H 1 6.746 0.050 . 1 . . . . A 47 LEU H . 36260 1 54 . 1 . 1 27 27 LEU N N 15 120.261 0.050 . 1 . . . . A 47 LEU N . 36260 1 55 . 1 . 1 28 28 LYS H H 1 7.590 0.050 . 1 . . . . A 48 LYS H . 36260 1 56 . 1 . 1 28 28 LYS N N 15 118.742 0.050 . 1 . . . . A 48 LYS N . 36260 1 57 . 1 . 1 29 29 GLU H H 1 8.556 0.050 . 1 . . . . A 49 GLU H . 36260 1 58 . 1 . 1 29 29 GLU N N 15 117.726 0.050 . 1 . . . . A 49 GLU N . 36260 1 59 . 1 . 1 30 30 SER H H 1 8.077 0.050 . 1 . . . . A 50 SER H . 36260 1 60 . 1 . 1 30 30 SER N N 15 115.546 0.050 . 1 . . . . A 50 SER N . 36260 1 61 . 1 . 1 31 31 TYR H H 1 8.881 0.050 . 1 . . . . A 51 TYR H . 36260 1 62 . 1 . 1 31 31 TYR N N 15 122.695 0.050 . 1 . . . . A 51 TYR N . 36260 1 63 . 1 . 1 32 32 CYS H H 1 8.726 0.050 . 1 . . . . A 52 CYS H . 36260 1 64 . 1 . 1 32 32 CYS N N 15 116.997 0.050 . 1 . . . . A 52 CYS N . 36260 1 65 . 1 . 1 33 33 GLN H H 1 8.253 0.050 . 1 . . . . A 53 GLN H . 36260 1 66 . 1 . 1 33 33 GLN N N 15 118.754 0.050 . 1 . . . . A 53 GLN N . 36260 1 67 . 1 . 1 34 34 ARG H H 1 8.069 0.050 . 1 . . . . A 54 ARG H . 36260 1 68 . 1 . 1 34 34 ARG N N 15 120.065 0.050 . 1 . . . . A 54 ARG N . 36260 1 69 . 1 . 1 35 35 GLN H H 1 7.869 0.050 . 1 . . . . A 55 GLN H . 36260 1 70 . 1 . 1 35 35 GLN N N 15 114.689 0.050 . 1 . . . . A 55 GLN N . 36260 1 71 . 1 . 1 36 36 GLY H H 1 7.959 0.050 . 1 . . . . A 56 GLY H . 36260 1 72 . 1 . 1 36 36 GLY N N 15 109.676 0.050 . 1 . . . . A 56 GLY N . 36260 1 73 . 1 . 1 37 37 VAL H H 1 7.719 0.050 . 1 . . . . A 57 VAL H . 36260 1 74 . 1 . 1 37 37 VAL N N 15 112.174 0.050 . 1 . . . . A 57 VAL N . 36260 1 75 . 1 . 1 39 39 MET H H 1 9.040 0.050 . 1 . . . . A 59 MET H . 36260 1 76 . 1 . 1 39 39 MET N N 15 124.727 0.050 . 1 . . . . A 59 MET N . 36260 1 77 . 1 . 1 40 40 ASN H H 1 8.444 0.050 . 1 . . . . A 60 ASN H . 36260 1 78 . 1 . 1 40 40 ASN N N 15 113.171 0.050 . 1 . . . . A 60 ASN N . 36260 1 79 . 1 . 1 41 41 SER H H 1 7.981 0.050 . 1 . . . . A 61 SER H . 36260 1 80 . 1 . 1 41 41 SER N N 15 113.150 0.050 . 1 . . . . A 61 SER N . 36260 1 81 . 1 . 1 42 42 LEU H H 1 7.309 0.050 . 1 . . . . A 62 LEU H . 36260 1 82 . 1 . 1 42 42 LEU N N 15 121.050 0.050 . 1 . . . . A 62 LEU N . 36260 1 83 . 1 . 1 43 43 ARG H H 1 9.031 0.050 . 1 . . . . A 63 ARG H . 36260 1 84 . 1 . 1 43 43 ARG N N 15 120.277 0.050 . 1 . . . . A 63 ARG N . 36260 1 85 . 1 . 1 44 44 PHE H H 1 8.957 0.050 . 1 . . . . A 64 PHE H . 36260 1 86 . 1 . 1 44 44 PHE N N 15 122.730 0.050 . 1 . . . . A 64 PHE N . 36260 1 87 . 1 . 1 45 45 LEU H H 1 9.749 0.050 . 1 . . . . A 65 LEU H . 36260 1 88 . 1 . 1 45 45 LEU N N 15 124.374 0.050 . 1 . . . . A 65 LEU N . 36260 1 89 . 1 . 1 46 46 PHE H H 1 9.054 0.050 . 1 . . . . A 66 PHE H . 36260 1 90 . 1 . 1 46 46 PHE N N 15 119.713 0.050 . 1 . . . . A 66 PHE N . 36260 1 91 . 1 . 1 47 47 GLU H H 1 9.426 0.050 . 1 . . . . A 67 GLU H . 36260 1 92 . 1 . 1 47 47 GLU N N 15 129.256 0.050 . 1 . . . . A 67 GLU N . 36260 1 93 . 1 . 1 48 48 GLY H H 1 8.830 0.050 . 1 . . . . A 68 GLY H . 36260 1 94 . 1 . 1 48 48 GLY N N 15 103.267 0.050 . 1 . . . . A 68 GLY N . 36260 1 95 . 1 . 1 49 49 GLN H H 1 8.037 0.050 . 1 . . . . A 69 GLN H . 36260 1 96 . 1 . 1 49 49 GLN N N 15 120.807 0.050 . 1 . . . . A 69 GLN N . 36260 1 97 . 1 . 1 50 50 ARG H H 1 8.683 0.050 . 1 . . . . A 70 ARG H . 36260 1 98 . 1 . 1 50 50 ARG N N 15 124.239 0.050 . 1 . . . . A 70 ARG N . 36260 1 99 . 1 . 1 51 51 ILE H H 1 9.011 0.050 . 1 . . . . A 71 ILE H . 36260 1 100 . 1 . 1 51 51 ILE N N 15 126.843 0.050 . 1 . . . . A 71 ILE N . 36260 1 101 . 1 . 1 52 52 ALA H H 1 11.039 0.050 . 1 . . . . A 72 ALA H . 36260 1 102 . 1 . 1 52 52 ALA N N 15 139.525 0.050 . 1 . . . . A 72 ALA N . 36260 1 103 . 1 . 1 53 53 ASP H H 1 8.733 0.050 . 1 . . . . A 73 ASP H . 36260 1 104 . 1 . 1 53 53 ASP N N 15 120.244 0.050 . 1 . . . . A 73 ASP N . 36260 1 105 . 1 . 1 54 54 ASN H H 1 7.917 0.050 . 1 . . . . A 74 ASN H . 36260 1 106 . 1 . 1 54 54 ASN N N 15 109.973 0.050 . 1 . . . . A 74 ASN N . 36260 1 107 . 1 . 1 55 55 HIS H H 1 7.245 0.050 . 1 . . . . A 75 HIS H . 36260 1 108 . 1 . 1 55 55 HIS N N 15 120.321 0.050 . 1 . . . . A 75 HIS N . 36260 1 109 . 1 . 1 56 56 THR H H 1 7.199 0.050 . 1 . . . . A 76 THR H . 36260 1 110 . 1 . 1 56 56 THR N N 15 108.584 0.050 . 1 . . . . A 76 THR N . 36260 1 111 . 1 . 1 58 58 LYS H H 1 8.107 0.050 . 1 . . . . A 78 LYS H . 36260 1 112 . 1 . 1 58 58 LYS N N 15 115.387 0.050 . 1 . . . . A 78 LYS N . 36260 1 113 . 1 . 1 59 59 GLU H H 1 8.027 0.050 . 1 . . . . A 79 GLU H . 36260 1 114 . 1 . 1 59 59 GLU N N 15 121.209 0.050 . 1 . . . . A 79 GLU N . 36260 1 115 . 1 . 1 60 60 LEU H H 1 7.501 0.050 . 1 . . . . A 80 LEU H . 36260 1 116 . 1 . 1 60 60 LEU N N 15 114.933 0.050 . 1 . . . . A 80 LEU N . 36260 1 117 . 1 . 1 61 61 GLY H H 1 7.684 0.050 . 1 . . . . A 81 GLY H . 36260 1 118 . 1 . 1 61 61 GLY N N 15 108.134 0.050 . 1 . . . . A 81 GLY N . 36260 1 119 . 1 . 1 62 62 MET H H 1 7.657 0.050 . 1 . . . . A 82 MET H . 36260 1 120 . 1 . 1 62 62 MET N N 15 117.781 0.050 . 1 . . . . A 82 MET N . 36260 1 121 . 1 . 1 63 63 GLU H H 1 9.392 0.050 . 1 . . . . A 83 GLU H . 36260 1 122 . 1 . 1 63 63 GLU N N 15 121.176 0.050 . 1 . . . . A 83 GLU N . 36260 1 123 . 1 . 1 64 64 GLU H H 1 9.370 0.050 . 1 . . . . A 84 GLU H . 36260 1 124 . 1 . 1 64 64 GLU N N 15 118.984 0.050 . 1 . . . . A 84 GLU N . 36260 1 125 . 1 . 1 66 66 ASP H H 1 8.205 0.050 . 1 . . . . A 86 ASP H . 36260 1 126 . 1 . 1 66 66 ASP N N 15 120.551 0.050 . 1 . . . . A 86 ASP N . 36260 1 127 . 1 . 1 67 67 VAL H H 1 8.215 0.050 . 1 . . . . A 87 VAL H . 36260 1 128 . 1 . 1 67 67 VAL N N 15 116.656 0.050 . 1 . . . . A 87 VAL N . 36260 1 129 . 1 . 1 68 68 ILE H H 1 9.228 0.050 . 1 . . . . A 88 ILE H . 36260 1 130 . 1 . 1 68 68 ILE N N 15 127.493 0.050 . 1 . . . . A 88 ILE N . 36260 1 131 . 1 . 1 69 69 GLU H H 1 8.901 0.050 . 1 . . . . A 89 GLU H . 36260 1 132 . 1 . 1 69 69 GLU N N 15 125.986 0.050 . 1 . . . . A 89 GLU N . 36260 1 133 . 1 . 1 70 70 VAL H H 1 7.801 0.050 . 1 . . . . A 90 VAL H . 36260 1 134 . 1 . 1 70 70 VAL N N 15 119.808 0.050 . 1 . . . . A 90 VAL N . 36260 1 135 . 1 . 1 71 71 TYR H H 1 8.582 0.050 . 1 . . . . A 91 TYR H . 36260 1 136 . 1 . 1 71 71 TYR N N 15 124.293 0.050 . 1 . . . . A 91 TYR N . 36260 1 137 . 1 . 1 72 72 GLN H H 1 8.740 0.050 . 1 . . . . A 92 GLN H . 36260 1 138 . 1 . 1 72 72 GLN N N 15 120.954 0.050 . 1 . . . . A 92 GLN N . 36260 1 139 . 1 . 1 73 73 GLU H H 1 8.453 0.050 . 1 . . . . A 93 GLU H . 36260 1 140 . 1 . 1 73 73 GLU N N 15 125.117 0.050 . 1 . . . . A 93 GLU N . 36260 1 141 . 1 . 1 74 74 GLN H H 1 8.810 0.050 . 1 . . . . A 94 GLN H . 36260 1 142 . 1 . 1 74 74 GLN N N 15 122.657 0.050 . 1 . . . . A 94 GLN N . 36260 1 stop_ save_