################################### # 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 36259 _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 36259 1 2 '2D 1H-13C HSQC' 2 $13C15N_sample isotropic 36259 1 3 '2D 1H-1H TOCSY' 3 $sample_3 isotropic 36259 1 4 '2D 1H-1H NOESY' 3 $sample_3 isotropic 36259 1 5 '3D half filtered NOESY' 2 $13C15N_sample isotropic 36259 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 ASP H1 H 1 8.133 0.050 . 1 . . . . A 16 ASP H1 . 36259 1 2 . 1 . 1 1 1 ASP N N 15 119.844 0.050 . 1 . . . . A 16 ASP N . 36259 1 3 . 1 . 1 2 2 HIS H H 1 8.208 0.050 . 1 . . . . A 17 HIS H . 36259 1 4 . 1 . 1 2 2 HIS N N 15 116.565 0.050 . 1 . . . . A 17 HIS N . 36259 1 5 . 1 . 1 3 3 ILE H H 1 9.095 0.050 . 1 . . . . A 18 ILE H . 36259 1 6 . 1 . 1 3 3 ILE N N 15 117.531 0.050 . 1 . . . . A 18 ILE N . 36259 1 7 . 1 . 1 4 4 ASN H H 1 9.014 0.050 . 1 . . . . A 19 ASN H . 36259 1 8 . 1 . 1 4 4 ASN N N 15 122.389 0.050 . 1 . . . . A 19 ASN N . 36259 1 9 . 1 . 1 5 5 LEU H H 1 9.090 0.050 . 1 . . . . A 20 LEU H . 36259 1 10 . 1 . 1 5 5 LEU N N 15 123.147 0.050 . 1 . . . . A 20 LEU N . 36259 1 11 . 1 . 1 6 6 LYS H H 1 8.657 0.050 . 1 . . . . A 21 LYS H . 36259 1 12 . 1 . 1 6 6 LYS N N 15 120.496 0.050 . 1 . . . . A 21 LYS N . 36259 1 13 . 1 . 1 7 7 VAL H H 1 9.193 0.050 . 1 . . . . A 22 VAL H . 36259 1 14 . 1 . 1 7 7 VAL N N 15 121.361 0.050 . 1 . . . . A 22 VAL N . 36259 1 15 . 1 . 1 8 8 ALA H H 1 9.249 0.050 . 1 . . . . A 23 ALA H . 36259 1 16 . 1 . 1 8 8 ALA N N 15 133.095 0.050 . 1 . . . . A 23 ALA N . 36259 1 17 . 1 . 1 9 9 GLY H H 1 8.649 0.050 . 1 . . . . A 24 GLY H . 36259 1 18 . 1 . 1 9 9 GLY N N 15 109.935 0.050 . 1 . . . . A 24 GLY N . 36259 1 19 . 1 . 1 10 10 GLN H H 1 9.034 0.050 . 1 . . . . A 25 GLN H . 36259 1 20 . 1 . 1 10 10 GLN N N 15 120.588 0.050 . 1 . . . . A 25 GLN N . 36259 1 21 . 1 . 1 11 11 ASP H H 1 8.335 0.050 . 1 . . . . A 26 ASP H . 36259 1 22 . 1 . 1 11 11 ASP N N 15 117.015 0.050 . 1 . . . . A 26 ASP N . 36259 1 23 . 1 . 1 12 12 GLY H H 1 7.917 0.050 . 1 . . . . A 27 GLY H . 36259 1 24 . 1 . 1 12 12 GLY N N 15 108.382 0.050 . 1 . . . . A 27 GLY N . 36259 1 25 . 1 . 1 13 13 SER H H 1 8.029 0.050 . 1 . . . . A 28 SER H . 36259 1 26 . 1 . 1 13 13 SER N N 15 116.967 0.050 . 1 . . . . A 28 SER N . 36259 1 27 . 1 . 1 14 14 VAL H H 1 8.570 0.050 . 1 . . . . A 29 VAL H . 36259 1 28 . 1 . 1 14 14 VAL N N 15 122.304 0.050 . 1 . . . . A 29 VAL N . 36259 1 29 . 1 . 1 15 15 VAL H H 1 8.674 0.050 . 1 . . . . A 30 VAL H . 36259 1 30 . 1 . 1 15 15 VAL N N 15 127.955 0.050 . 1 . . . . A 30 VAL N . 36259 1 31 . 1 . 1 16 16 GLN H H 1 8.611 0.050 . 1 . . . . A 31 GLN H . 36259 1 32 . 1 . 1 16 16 GLN N N 15 126.583 0.050 . 1 . . . . A 31 GLN N . 36259 1 33 . 1 . 1 17 17 PHE H H 1 9.218 0.050 . 1 . . . . A 32 PHE H . 36259 1 34 . 1 . 1 17 17 PHE N N 15 119.973 0.050 . 1 . . . . A 32 PHE N . 36259 1 35 . 1 . 1 18 18 LYS H H 1 8.462 0.050 . 1 . . . . A 33 LYS H . 36259 1 36 . 1 . 1 18 18 LYS N N 15 122.917 0.050 . 1 . . . . A 33 LYS N . 36259 1 37 . 1 . 1 19 19 ILE H H 1 9.034 0.050 . 1 . . . . A 34 ILE H . 36259 1 38 . 1 . 1 19 19 ILE N N 15 121.663 0.050 . 1 . . . . A 34 ILE N . 36259 1 39 . 1 . 1 20 20 LYS H H 1 8.259 0.050 . 1 . . . . A 35 LYS H . 36259 1 40 . 1 . 1 20 20 LYS N N 15 124.054 0.050 . 1 . . . . A 35 LYS N . 36259 1 41 . 1 . 1 21 21 ARG H H 1 8.169 0.050 . 1 . . . . A 36 ARG H . 36259 1 42 . 1 . 1 21 21 ARG N N 15 118.083 0.050 . 1 . . . . A 36 ARG N . 36259 1 43 . 1 . 1 22 22 HIS H H 1 7.740 0.050 . 1 . . . . A 37 HIS H . 36259 1 44 . 1 . 1 22 22 HIS N N 15 111.132 0.050 . 1 . . . . A 37 HIS N . 36259 1 45 . 1 . 1 23 23 THR H H 1 7.464 0.050 . 1 . . . . A 38 THR H . 36259 1 46 . 1 . 1 23 23 THR N N 15 123.353 0.050 . 1 . . . . A 38 THR N . 36259 1 47 . 1 . 1 25 25 LEU H H 1 9.088 0.050 . 1 . . . . A 40 LEU H . 36259 1 48 . 1 . 1 25 25 LEU N N 15 121.154 0.050 . 1 . . . . A 40 LEU N . 36259 1 49 . 1 . 1 26 26 SER H H 1 8.511 0.050 . 1 . . . . A 41 SER H . 36259 1 50 . 1 . 1 26 26 SER N N 15 116.629 0.050 . 1 . . . . A 41 SER N . 36259 1 51 . 1 . 1 27 27 LYS H H 1 7.772 0.050 . 1 . . . . A 42 LYS H . 36259 1 52 . 1 . 1 27 27 LYS N N 15 118.505 0.050 . 1 . . . . A 42 LYS N . 36259 1 53 . 1 . 1 28 28 LEU H H 1 6.729 0.050 . 1 . . . . A 43 LEU H . 36259 1 54 . 1 . 1 28 28 LEU N N 15 121.078 0.050 . 1 . . . . A 43 LEU N . 36259 1 55 . 1 . 1 29 29 MET H H 1 8.302 0.050 . 1 . . . . A 44 MET H . 36259 1 56 . 1 . 1 29 29 MET N N 15 119.545 0.050 . 1 . . . . A 44 MET N . 36259 1 57 . 1 . 1 30 30 LYS H H 1 8.245 0.050 . 1 . . . . A 45 LYS H . 36259 1 58 . 1 . 1 30 30 LYS N N 15 118.783 0.050 . 1 . . . . A 45 LYS N . 36259 1 59 . 1 . 1 31 31 ALA H H 1 7.455 0.050 . 1 . . . . A 46 ALA H . 36259 1 60 . 1 . 1 31 31 ALA N N 15 121.275 0.050 . 1 . . . . A 46 ALA N . 36259 1 61 . 1 . 1 32 32 TYR H H 1 8.929 0.050 . 1 . . . . A 47 TYR H . 36259 1 62 . 1 . 1 32 32 TYR N N 15 119.374 0.050 . 1 . . . . A 47 TYR N . 36259 1 63 . 1 . 1 33 33 CYS H H 1 8.466 0.050 . 1 . . . . A 48 CYS H . 36259 1 64 . 1 . 1 33 33 CYS N N 15 117.040 0.050 . 1 . . . . A 48 CYS N . 36259 1 65 . 1 . 1 34 34 GLU H H 1 8.349 0.050 . 1 . . . . A 49 GLU H . 36259 1 66 . 1 . 1 34 34 GLU N N 15 118.958 0.050 . 1 . . . . A 49 GLU N . 36259 1 67 . 1 . 1 35 35 ARG H H 1 7.974 0.050 . 1 . . . . A 50 ARG H . 36259 1 68 . 1 . 1 35 35 ARG N N 15 119.569 0.050 . 1 . . . . A 50 ARG N . 36259 1 69 . 1 . 1 36 36 GLN H H 1 7.813 0.050 . 1 . . . . A 51 GLN H . 36259 1 70 . 1 . 1 36 36 GLN N N 15 112.857 0.050 . 1 . . . . A 51 GLN N . 36259 1 71 . 1 . 1 37 37 GLY H H 1 7.751 0.050 . 1 . . . . A 52 GLY H . 36259 1 72 . 1 . 1 37 37 GLY N N 15 109.956 0.050 . 1 . . . . A 52 GLY N . 36259 1 73 . 1 . 1 38 38 LEU H H 1 8.066 0.050 . 1 . . . . A 53 LEU H . 36259 1 74 . 1 . 1 38 38 LEU N N 15 119.132 0.050 . 1 . . . . A 53 LEU N . 36259 1 75 . 1 . 1 39 39 SER H H 1 8.511 0.050 . 1 . . . . A 54 SER H . 36259 1 76 . 1 . 1 39 39 SER N N 15 114.701 0.050 . 1 . . . . A 54 SER N . 36259 1 77 . 1 . 1 40 40 MET H H 1 9.005 0.050 . 1 . . . . A 55 MET H . 36259 1 78 . 1 . 1 40 40 MET N N 15 126.463 0.050 . 1 . . . . A 55 MET N . 36259 1 79 . 1 . 1 41 41 ARG H H 1 8.038 0.050 . 1 . . . . A 56 ARG H . 36259 1 80 . 1 . 1 41 41 ARG N N 15 114.170 0.050 . 1 . . . . A 56 ARG N . 36259 1 81 . 1 . 1 42 42 GLN H H 1 7.841 0.050 . 1 . . . . A 57 GLN H . 36259 1 82 . 1 . 1 42 42 GLN N N 15 115.764 0.050 . 1 . . . . A 57 GLN N . 36259 1 83 . 1 . 1 43 43 ILE H H 1 7.351 0.050 . 1 . . . . A 58 ILE H . 36259 1 84 . 1 . 1 43 43 ILE N N 15 115.124 0.050 . 1 . . . . A 58 ILE N . 36259 1 85 . 1 . 1 44 44 ARG H H 1 8.483 0.050 . 1 . . . . A 59 ARG H . 36259 1 86 . 1 . 1 44 44 ARG N N 15 121.129 0.050 . 1 . . . . A 59 ARG N . 36259 1 87 . 1 . 1 45 45 PHE H H 1 9.105 0.050 . 1 . . . . A 60 PHE H . 36259 1 88 . 1 . 1 45 45 PHE N N 15 120.389 0.050 . 1 . . . . A 60 PHE N . 36259 1 89 . 1 . 1 46 46 ARG H H 1 9.574 0.050 . 1 . . . . A 61 ARG H . 36259 1 90 . 1 . 1 46 46 ARG N N 15 122.203 0.050 . 1 . . . . A 61 ARG N . 36259 1 91 . 1 . 1 47 47 PHE H H 1 9.005 0.050 . 1 . . . . A 62 PHE H . 36259 1 92 . 1 . 1 47 47 PHE N N 15 120.969 0.050 . 1 . . . . A 62 PHE N . 36259 1 93 . 1 . 1 48 48 ASP H H 1 9.438 0.050 . 1 . . . . A 63 ASP H . 36259 1 94 . 1 . 1 48 48 ASP N N 15 132.047 0.050 . 1 . . . . A 63 ASP N . 36259 1 95 . 1 . 1 49 49 GLY H H 1 8.689 0.050 . 1 . . . . A 64 GLY H . 36259 1 96 . 1 . 1 49 49 GLY N N 15 102.605 0.050 . 1 . . . . A 64 GLY N . 36259 1 97 . 1 . 1 50 50 GLN H H 1 7.927 0.050 . 1 . . . . A 65 GLN H . 36259 1 98 . 1 . 1 50 50 GLN N N 15 120.916 0.050 . 1 . . . . A 65 GLN N . 36259 1 99 . 1 . 1 52 52 ILE H H 1 7.915 0.050 . 1 . . . . A 67 ILE H . 36259 1 100 . 1 . 1 52 52 ILE N N 15 120.187 0.050 . 1 . . . . A 67 ILE N . 36259 1 101 . 1 . 1 53 53 ASN H H 1 9.244 0.050 . 1 . . . . A 68 ASN H . 36259 1 102 . 1 . 1 53 53 ASN N N 15 124.958 0.050 . 1 . . . . A 68 ASN N . 36259 1 103 . 1 . 1 54 54 GLU H H 1 9.105 0.050 . 1 . . . . A 69 GLU H . 36259 1 104 . 1 . 1 54 54 GLU N N 15 120.389 0.050 . 1 . . . . A 69 GLU N . 36259 1 105 . 1 . 1 55 55 THR H H 1 7.258 0.050 . 1 . . . . A 70 THR H . 36259 1 106 . 1 . 1 55 55 THR N N 15 101.854 0.050 . 1 . . . . A 70 THR N . 36259 1 107 . 1 . 1 56 56 ASP H H 1 7.561 0.050 . 1 . . . . A 71 ASP H . 36259 1 108 . 1 . 1 56 56 ASP N N 15 123.225 0.050 . 1 . . . . A 71 ASP N . 36259 1 109 . 1 . 1 57 57 THR H H 1 7.255 0.050 . 1 . . . . A 72 THR H . 36259 1 110 . 1 . 1 57 57 THR N N 15 108.604 0.050 . 1 . . . . A 72 THR N . 36259 1 111 . 1 . 1 59 59 ALA H H 1 8.335 0.050 . 1 . . . . A 74 ALA H . 36259 1 112 . 1 . 1 59 59 ALA N N 15 117.015 0.050 . 1 . . . . A 74 ALA N . 36259 1 113 . 1 . 1 60 60 GLN H H 1 7.964 0.050 . 1 . . . . A 75 GLN H . 36259 1 114 . 1 . 1 60 60 GLN N N 15 120.092 0.050 . 1 . . . . A 75 GLN N . 36259 1 115 . 1 . 1 61 61 LEU H H 1 7.400 0.050 . 1 . . . . A 76 LEU H . 36259 1 116 . 1 . 1 61 61 LEU N N 15 116.790 0.050 . 1 . . . . A 76 LEU N . 36259 1 117 . 1 . 1 62 62 GLU H H 1 7.746 0.050 . 1 . . . . A 77 GLU H . 36259 1 118 . 1 . 1 62 62 GLU N N 15 114.436 0.050 . 1 . . . . A 77 GLU N . 36259 1 119 . 1 . 1 63 63 MET H H 1 7.828 0.050 . 1 . . . . A 78 MET H . 36259 1 120 . 1 . 1 63 63 MET N N 15 116.737 0.050 . 1 . . . . A 78 MET N . 36259 1 121 . 1 . 1 64 64 GLU H H 1 9.443 0.050 . 1 . . . . A 79 GLU H . 36259 1 122 . 1 . 1 64 64 GLU N N 15 122.310 0.050 . 1 . . . . A 79 GLU N . 36259 1 123 . 1 . 1 65 65 ASP H H 1 8.433 0.050 . 1 . . . . A 80 ASP H . 36259 1 124 . 1 . 1 65 65 ASP N N 15 117.998 0.050 . 1 . . . . A 80 ASP N . 36259 1 125 . 1 . 1 66 66 GLU H H 1 9.594 0.050 . 1 . . . . A 81 GLU H . 36259 1 126 . 1 . 1 66 66 GLU N N 15 116.721 0.050 . 1 . . . . A 81 GLU N . 36259 1 127 . 1 . 1 67 67 ASP H H 1 8.101 0.050 . 1 . . . . A 82 ASP H . 36259 1 128 . 1 . 1 67 67 ASP N N 15 120.978 0.050 . 1 . . . . A 82 ASP N . 36259 1 129 . 1 . 1 68 68 THR H H 1 8.411 0.050 . 1 . . . . A 83 THR H . 36259 1 130 . 1 . 1 68 68 THR N N 15 113.689 0.050 . 1 . . . . A 83 THR N . 36259 1 131 . 1 . 1 69 69 ILE H H 1 9.490 0.050 . 1 . . . . A 84 ILE H . 36259 1 132 . 1 . 1 69 69 ILE N N 15 127.749 0.050 . 1 . . . . A 84 ILE N . 36259 1 133 . 1 . 1 70 70 ASP H H 1 9.021 0.050 . 1 . . . . A 85 ASP H . 36259 1 134 . 1 . 1 70 70 ASP N N 15 126.785 0.050 . 1 . . . . A 85 ASP N . 36259 1 135 . 1 . 1 71 71 VAL H H 1 7.837 0.050 . 1 . . . . A 86 VAL H . 36259 1 136 . 1 . 1 71 71 VAL N N 15 118.719 0.050 . 1 . . . . A 86 VAL N . 36259 1 137 . 1 . 1 72 72 PHE H H 1 8.640 0.050 . 1 . . . . A 87 PHE H . 36259 1 138 . 1 . 1 72 72 PHE N N 15 124.488 0.050 . 1 . . . . A 87 PHE N . 36259 1 139 . 1 . 1 73 73 GLN H H 1 8.670 0.050 . 1 . . . . A 88 GLN H . 36259 1 140 . 1 . 1 73 73 GLN N N 15 121.499 0.050 . 1 . . . . A 88 GLN N . 36259 1 141 . 1 . 1 74 74 GLN H H 1 8.455 0.050 . 1 . . . . A 89 GLN H . 36259 1 142 . 1 . 1 74 74 GLN N N 15 123.470 0.050 . 1 . . . . A 89 GLN N . 36259 1 stop_ save_