################################### # 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 25390 _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' . . . 25390 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 2 $CCPN_Analysis . . 25390 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 2 2 GLU H H 1 7.76 0.01 . 1 . . . . 2 GLU H . 25390 1 2 . 1 1 2 2 GLU N N 15 119.48 0.10 . 1 . . . . 2 GLU N . 25390 1 3 . 1 1 3 3 GLN H H 1 7.80 0.01 . 1 . . . . 3 GLN H . 25390 1 4 . 1 1 3 3 GLN N N 15 119.13 0.10 . 1 . . . . 3 GLN N . 25390 1 5 . 1 1 4 4 LEU H H 1 7.81 0.01 . 1 . . . . 4 LEU H . 25390 1 6 . 1 1 4 4 LEU N N 15 123.51 0.10 . 1 . . . . 4 LEU N . 25390 1 7 . 1 1 5 5 ALA H H 1 7.91 0.01 . 1 . . . . 5 ALA H . 25390 1 8 . 1 1 5 5 ALA N N 15 120.99 0.10 . 1 . . . . 5 ALA N . 25390 1 9 . 1 1 6 6 LYS H H 1 8.21 0.01 . 1 . . . . 6 LYS H . 25390 1 10 . 1 1 6 6 LYS N N 15 118.24 0.10 . 1 . . . . 6 LYS N . 25390 1 11 . 1 1 7 7 GLN H H 1 8.44 0.01 . 1 . . . . 7 GLN H . 25390 1 12 . 1 1 7 7 GLN N N 15 122.02 0.10 . 1 . . . . 7 GLN N . 25390 1 13 . 1 1 8 8 LYS H H 1 8.20 0.01 . 1 . . . . 8 LYS H . 25390 1 14 . 1 1 8 8 LYS N N 15 115.23 0.10 . 1 . . . . 8 LYS N . 25390 1 15 . 1 1 9 9 GLY H H 1 7.83 0.01 . 1 . . . . 9 GLY H . 25390 1 16 . 1 1 9 9 GLY N N 15 107.24 0.10 . 1 . . . . 9 GLY N . 25390 1 17 . 1 1 10 10 ALA H H 1 8.51 0.01 . 1 . . . . 10 ALA H . 25390 1 18 . 1 1 10 10 ALA N N 15 123.46 0.10 . 1 . . . . 10 ALA N . 25390 1 19 . 1 1 11 11 MET H H 1 7.80 0.01 . 1 . . . . 11 MET H . 25390 1 20 . 1 1 11 11 MET N N 15 111.36 0.10 . 1 . . . . 11 MET N . 25390 1 21 . 1 1 12 12 ALA H H 1 7.19 0.01 . 1 . . . . 12 ALA H . 25390 1 22 . 1 1 12 12 ALA N N 15 120.91 0.10 . 1 . . . . 12 ALA N . 25390 1 23 . 1 1 13 13 ALA H H 1 6.74 0.01 . 1 . . . . 13 ALA H . 25390 1 24 . 1 1 13 13 ALA N N 15 118.08 0.10 . 1 . . . . 13 ALA N . 25390 1 25 . 1 1 14 14 HIS H H 1 7.10 0.01 . 1 . . . . 14 HIS H . 25390 1 26 . 1 1 14 14 HIS N N 15 119.27 0.10 . 1 . . . . 14 HIS N . 25390 1 27 . 1 1 15 15 ASP H H 1 7.42 0.01 . 1 . . . . 15 ASP H . 25390 1 28 . 1 1 15 15 ASP N N 15 118.87 0.10 . 1 . . . . 15 ASP N . 25390 1 29 . 1 1 16 16 LEU H H 1 8.25 0.01 . 1 . . . . 16 LEU H . 25390 1 30 . 1 1 16 16 LEU N N 15 120.49 0.10 . 1 . . . . 16 LEU N . 25390 1 31 . 1 1 17 17 LYS H H 1 7.95 0.01 . 1 . . . . 17 LYS H . 25390 1 32 . 1 1 17 17 LYS N N 15 113.79 0.10 . 1 . . . . 17 LYS N . 25390 1 33 . 1 1 18 18 ALA H H 1 8.09 0.01 . 1 . . . . 18 ALA H . 25390 1 34 . 1 1 18 18 ALA N N 15 124.67 0.10 . 1 . . . . 18 ALA N . 25390 1 35 . 1 1 19 19 LYS H H 1 8.29 0.01 . 1 . . . . 19 LYS H . 25390 1 36 . 1 1 19 19 LYS N N 15 122.73 0.10 . 1 . . . . 19 LYS N . 25390 1 37 . 1 1 20 20 LYS H H 1 7.37 0.01 . 1 . . . . 20 LYS H . 25390 1 38 . 1 1 20 20 LYS N N 15 131.07 0.10 . 1 . . . . 20 LYS N . 25390 1 39 . 1 1 21 21 VAL H H 1 7.14 0.01 . 1 . . . . 21 VAL H . 25390 1 40 . 1 1 21 21 VAL N N 15 123.47 0.10 . 1 . . . . 21 VAL N . 25390 1 41 . 1 1 22 22 GLY H H 1 6.16 0.01 . 1 . . . . 22 GLY H . 25390 1 42 . 1 1 22 22 GLY N N 15 104.55 0.10 . 1 . . . . 22 GLY N . 25390 1 43 . 1 1 24 24 ALA H H 1 8.31 0.01 . 1 . . . . 24 ALA H . 25390 1 44 . 1 1 24 24 ALA N N 15 123.32 0.10 . 1 . . . . 24 ALA N . 25390 1 45 . 1 1 25 25 TYR H H 1 7.90 0.01 . 1 . . . . 25 TYR H . 25390 1 46 . 1 1 25 25 TYR N N 15 123.08 0.10 . 1 . . . . 25 TYR N . 25390 1 47 . 1 1 26 26 ALA H H 1 8.81 0.01 . 1 . . . . 26 ALA H . 25390 1 48 . 1 1 26 26 ALA N N 15 120.34 0.10 . 1 . . . . 26 ALA N . 25390 1 49 . 1 1 27 27 ASP H H 1 6.76 0.01 . 1 . . . . 27 ASP H . 25390 1 50 . 1 1 27 27 ASP N N 15 117.88 0.10 . 1 . . . . 27 ASP N . 25390 1 51 . 1 1 28 28 VAL H H 1 7.64 0.01 . 1 . . . . 28 VAL H . 25390 1 52 . 1 1 28 28 VAL N N 15 125.08 0.10 . 1 . . . . 28 VAL N . 25390 1 53 . 1 1 29 29 ALA H H 1 8.51 0.01 . 1 . . . . 29 ALA H . 25390 1 54 . 1 1 29 29 ALA N N 15 121.80 0.10 . 1 . . . . 29 ALA N . 25390 1 55 . 1 1 30 30 LYS H H 1 7.35 0.01 . 1 . . . . 30 LYS H . 25390 1 56 . 1 1 30 30 LYS N N 15 115.84 0.10 . 1 . . . . 30 LYS N . 25390 1 57 . 1 1 31 31 LYS H H 1 7.91 0.01 . 1 . . . . 31 LYS H . 25390 1 58 . 1 1 31 31 LYS N N 15 121.28 0.10 . 1 . . . . 31 LYS N . 25390 1 59 . 1 1 32 32 TYR H H 1 7.42 0.01 . 1 . . . . 32 TYR H . 25390 1 60 . 1 1 32 32 TYR N N 15 113.57 0.10 . 1 . . . . 32 TYR N . 25390 1 61 . 1 1 33 33 ALA H H 1 7.38 0.01 . 1 . . . . 33 ALA H . 25390 1 62 . 1 1 33 33 ALA N N 15 124.34 0.10 . 1 . . . . 33 ALA N . 25390 1 63 . 1 1 34 34 GLY H H 1 8.77 0.01 . 1 . . . . 34 GLY H . 25390 1 64 . 1 1 34 34 GLY N N 15 109.43 0.10 . 1 . . . . 34 GLY N . 25390 1 65 . 1 1 35 35 ARG H H 1 7.83 0.01 . 1 . . . . 35 ARG H . 25390 1 66 . 1 1 35 35 ARG N N 15 122.48 0.10 . 1 . . . . 35 ARG N . 25390 1 67 . 1 1 36 36 LYS H H 1 9.23 0.01 . 1 . . . . 36 LYS H . 25390 1 68 . 1 1 36 36 LYS N N 15 130.30 0.10 . 1 . . . . 36 LYS N . 25390 1 69 . 1 1 37 37 ASP H H 1 8.73 0.01 . 1 . . . . 37 ASP H . 25390 1 70 . 1 1 37 37 ASP N N 15 118.36 0.10 . 1 . . . . 37 ASP N . 25390 1 71 . 1 1 38 38 ALA H H 1 7.40 0.01 . 1 . . . . 38 ALA H . 25390 1 72 . 1 1 38 38 ALA N N 15 121.78 0.10 . 1 . . . . 38 ALA N . 25390 1 73 . 1 1 39 39 VAL H H 1 8.41 0.01 . 1 . . . . 39 VAL H . 25390 1 74 . 1 1 39 39 VAL N N 15 117.31 0.10 . 1 . . . . 39 VAL N . 25390 1 75 . 1 1 40 40 ASP H H 1 7.70 0.01 . 1 . . . . 40 ASP H . 25390 1 76 . 1 1 40 40 ASP N N 15 119.88 0.10 . 1 . . . . 40 ASP N . 25390 1 77 . 1 1 41 41 TYR H H 1 8.52 0.01 . 1 . . . . 41 TYR H . 25390 1 78 . 1 1 41 41 TYR N N 15 121.63 0.10 . 1 . . . . 41 TYR N . 25390 1 79 . 1 1 42 42 LEU H H 1 8.74 0.01 . 1 . . . . 42 LEU H . 25390 1 80 . 1 1 42 42 LEU N N 15 120.90 0.10 . 1 . . . . 42 LEU N . 25390 1 81 . 1 1 43 43 ALA H H 1 8.71 0.01 . 1 . . . . 43 ALA H . 25390 1 82 . 1 1 43 43 ALA N N 15 121.79 0.10 . 1 . . . . 43 ALA N . 25390 1 83 . 1 1 44 44 GLY H H 1 7.37 0.01 . 1 . . . . 44 GLY H . 25390 1 84 . 1 1 44 44 GLY N N 15 103.64 0.10 . 1 . . . . 44 GLY N . 25390 1 85 . 1 1 45 45 LYS H H 1 7.13 0.01 . 1 . . . . 45 LYS H . 25390 1 86 . 1 1 45 45 LYS N N 15 121.95 0.10 . 1 . . . . 45 LYS N . 25390 1 87 . 1 1 46 46 ILE H H 1 7.82 0.01 . 1 . . . . 46 ILE H . 25390 1 88 . 1 1 46 46 ILE N N 15 120.87 0.10 . 1 . . . . 46 ILE N . 25390 1 89 . 1 1 47 47 LYS H H 1 6.85 0.01 . 1 . . . . 47 LYS H . 25390 1 90 . 1 1 47 47 LYS N N 15 114.68 0.10 . 1 . . . . 47 LYS N . 25390 1 91 . 1 1 48 48 LYS H H 1 7.88 0.01 . 1 . . . . 48 LYS H . 25390 1 92 . 1 1 48 48 LYS N N 15 114.42 0.10 . 1 . . . . 48 LYS N . 25390 1 93 . 1 1 49 49 GLY H H 1 7.03 0.01 . 1 . . . . 49 GLY H . 25390 1 94 . 1 1 49 49 GLY N N 15 109.38 0.10 . 1 . . . . 49 GLY N . 25390 1 95 . 1 1 50 50 GLY H H 1 7.38 0.01 . 1 . . . . 50 GLY H . 25390 1 96 . 1 1 50 50 GLY N N 15 104.34 0.10 . 1 . . . . 50 GLY N . 25390 1 97 . 1 1 51 51 SER H H 1 8.01 0.01 . 1 . . . . 51 SER H . 25390 1 98 . 1 1 51 51 SER N N 15 111.58 0.10 . 1 . . . . 51 SER N . 25390 1 99 . 1 1 52 52 GLY H H 1 7.98 0.01 . 1 . . . . 52 GLY H . 25390 1 100 . 1 1 52 52 GLY N N 15 107.49 0.10 . 1 . . . . 52 GLY N . 25390 1 101 . 1 1 53 53 VAL H H 1 10.32 0.01 . 1 . . . . 53 VAL H . 25390 1 102 . 1 1 53 53 VAL N N 15 128.01 0.10 . 1 . . . . 53 VAL N . 25390 1 103 . 1 1 54 54 TRP H H 1 10.49 0.01 . 1 . . . . 54 TRP H . 25390 1 104 . 1 1 54 54 TRP N N 15 123.17 0.10 . 1 . . . . 54 TRP N . 25390 1 105 . 1 1 55 55 GLY H H 1 8.03 0.01 . 1 . . . . 55 GLY H . 25390 1 106 . 1 1 55 55 GLY N N 15 110.40 0.10 . 1 . . . . 55 GLY N . 25390 1 107 . 1 1 56 56 SER H H 1 8.85 0.01 . 1 . . . . 56 SER H . 25390 1 108 . 1 1 56 56 SER N N 15 113.52 0.10 . 1 . . . . 56 SER N . 25390 1 109 . 1 1 57 57 VAL H H 1 7.73 0.01 . 1 . . . . 57 VAL H . 25390 1 110 . 1 1 57 57 VAL N N 15 126.42 0.10 . 1 . . . . 57 VAL N . 25390 1 111 . 1 1 59 59 MET H H 1 8.37 0.01 . 1 . . . . 59 MET H . 25390 1 112 . 1 1 59 59 MET N N 15 122.65 0.10 . 1 . . . . 59 MET N . 25390 1 113 . 1 1 62 62 GLN H H 1 7.17 0.01 . 1 . . . . 62 GLN H . 25390 1 114 . 1 1 62 62 GLN N N 15 119.86 0.10 . 1 . . . . 62 GLN N . 25390 1 115 . 1 1 63 63 ASN H H 1 8.89 0.01 . 1 . . . . 63 ASN H . 25390 1 116 . 1 1 63 63 ASN N N 15 123.85 0.10 . 1 . . . . 63 ASN N . 25390 1 117 . 1 1 64 64 VAL H H 1 7.46 0.01 . 1 . . . . 64 VAL H . 25390 1 118 . 1 1 64 64 VAL N N 15 115.13 0.10 . 1 . . . . 64 VAL N . 25390 1 119 . 1 1 65 65 THR H H 1 9.13 0.01 . 1 . . . . 65 THR H . 25390 1 120 . 1 1 65 65 THR N N 15 114.52 0.10 . 1 . . . . 65 THR N . 25390 1 121 . 1 1 66 66 ASP H H 1 8.89 0.01 . 1 . . . . 66 ASP H . 25390 1 122 . 1 1 66 66 ASP N N 15 121.97 0.10 . 1 . . . . 66 ASP N . 25390 1 123 . 1 1 67 67 ALA H H 1 8.40 0.01 . 1 . . . . 67 ALA H . 25390 1 124 . 1 1 67 67 ALA N N 15 122.04 0.10 . 1 . . . . 67 ALA N . 25390 1 125 . 1 1 68 68 GLU H H 1 7.94 0.01 . 1 . . . . 68 GLU H . 25390 1 126 . 1 1 68 68 GLU N N 15 120.53 0.10 . 1 . . . . 68 GLU N . 25390 1 127 . 1 1 69 69 ALA H H 1 8.88 0.01 . 1 . . . . 69 ALA H . 25390 1 128 . 1 1 69 69 ALA N N 15 122.42 0.10 . 1 . . . . 69 ALA N . 25390 1 129 . 1 1 70 70 LYS H H 1 7.89 0.01 . 1 . . . . 70 LYS H . 25390 1 130 . 1 1 70 70 LYS N N 15 117.83 0.10 . 1 . . . . 70 LYS N . 25390 1 131 . 1 1 71 71 GLN H H 1 8.03 0.01 . 1 . . . . 71 GLN H . 25390 1 132 . 1 1 71 71 GLN N N 15 120.59 0.10 . 1 . . . . 71 GLN N . 25390 1 133 . 1 1 72 72 LEU H H 1 8.91 0.01 . 1 . . . . 72 LEU H . 25390 1 134 . 1 1 72 72 LEU N N 15 121.22 0.10 . 1 . . . . 72 LEU N . 25390 1 135 . 1 1 73 73 ALA H H 1 8.54 0.01 . 1 . . . . 73 ALA H . 25390 1 136 . 1 1 73 73 ALA N N 15 122.46 0.10 . 1 . . . . 73 ALA N . 25390 1 137 . 1 1 74 74 GLN H H 1 8.45 0.01 . 1 . . . . 74 GLN H . 25390 1 138 . 1 1 74 74 GLN N N 15 115.63 0.10 . 1 . . . . 74 GLN N . 25390 1 139 . 1 1 75 75 TRP H H 1 8.05 0.01 . 1 . . . . 75 TRP H . 25390 1 140 . 1 1 75 75 TRP N N 15 121.13 0.10 . 1 . . . . 75 TRP N . 25390 1 141 . 1 1 76 76 ILE H H 1 8.78 0.01 . 1 . . . . 76 ILE H . 25390 1 142 . 1 1 76 76 ILE N N 15 124.51 0.10 . 1 . . . . 76 ILE N . 25390 1 143 . 1 1 77 77 LEU H H 1 7.69 0.01 . 1 . . . . 77 LEU H . 25390 1 144 . 1 1 77 77 LEU N N 15 114.57 0.10 . 1 . . . . 77 LEU N . 25390 1 145 . 1 1 78 78 SER H H 1 7.74 0.01 . 1 . . . . 78 SER H . 25390 1 146 . 1 1 78 78 SER N N 15 116.40 0.10 . 1 . . . . 78 SER N . 25390 1 147 . 1 1 79 79 ILE H H 1 7.13 0.01 . 1 . . . . 79 ILE H . 25390 1 148 . 1 1 79 79 ILE N N 15 126.01 0.10 . 1 . . . . 79 ILE N . 25390 1 149 . 1 1 80 80 LYS H H 1 7.71 0.01 . 1 . . . . 80 LYS H . 25390 1 150 . 1 1 80 80 LYS N N 15 132.75 0.10 . 1 . . . . 80 LYS N . 25390 1 stop_ save_