################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6559 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $sample_3 . 6559 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 GLY HA2 H 1 3.893 0.0 . . . . . . . . . . 6559 1 2 . 1 1 2 2 SER H H 1 8.645 0.0 . . . . . . . . . . 6559 1 3 . 1 1 2 2 SER HA H 1 4.457 0.0 . . . . . . . . . . 6559 1 4 . 1 1 2 2 SER HB2 H 1 3.849 0.0 . . . . . . . . . . 6559 1 5 . 1 1 2 2 SER N N 15 115.926 0.0 . . . . . . . . . . 6559 1 6 . 1 1 3 3 ARG H H 1 8.511 0.0 . . . . . . . . . . 6559 1 7 . 1 1 3 3 ARG HA H 1 4.309 0.0 . . . . . . . . . . 6559 1 8 . 1 1 3 3 ARG HB2 H 1 1.832 0.0 . . . . . . . . . . 6559 1 9 . 1 1 3 3 ARG HG2 H 1 1.631 0.0 . . . . . . . . . . 6559 1 10 . 1 1 3 3 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 1 11 . 1 1 3 3 ARG N N 15 123.520 0.0 . . . . . . . . . . 6559 1 12 . 1 1 4 4 ARG H H 1 8.410 0.0 . . . . . . . . . . 6559 1 13 . 1 1 4 4 ARG HA H 1 4.316 0.0 . . . . . . . . . . 6559 1 14 . 1 1 4 4 ARG HB2 H 1 1.827 0.0 . . . . . . . . . . 6559 1 15 . 1 1 4 4 ARG HG2 H 1 1.633 0.0 . . . . . . . . . . 6559 1 16 . 1 1 4 4 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 1 17 . 1 1 4 4 ARG N N 15 123.216 0.0 . . . . . . . . . . 6559 1 18 . 1 1 5 5 ALA H H 1 8.386 0.0 . . . . . . . . . . 6559 1 19 . 1 1 5 5 ALA HA H 1 4.310 0.0 . . . . . . . . . . 6559 1 20 . 1 1 5 5 ALA HB1 H 1 1.388 0.0 . . . . . . . . . . 6559 1 21 . 1 1 5 5 ALA HB2 H 1 1.388 0.0 . . . . . . . . . . 6559 1 22 . 1 1 5 5 ALA HB3 H 1 1.388 0.0 . . . . . . . . . . 6559 1 23 . 1 1 5 5 ALA N N 15 125.950 0.0 . . . . . . . . . . 6559 1 24 . 1 1 6 6 SER H H 1 8.313 0.0 . . . . . . . . . . 6559 1 25 . 1 1 6 6 SER HA H 1 4.453 0.0 . . . . . . . . . . 6559 1 26 . 1 1 6 6 SER HB2 H 1 3.848 0.0 . . . . . . . . . . 6559 1 27 . 1 1 6 6 SER N N 15 115.706 0.0 . . . . . . . . . . 6559 1 28 . 1 1 7 7 VAL H H 1 8.184 0.0 . . . . . . . . . . 6559 1 29 . 1 1 7 7 VAL HA H 1 4.157 0.0 . . . . . . . . . . 6559 1 30 . 1 1 7 7 VAL HB H 1 2.067 0.0 . . . . . . . . . . 6559 1 31 . 1 1 7 7 VAL HG11 H 1 0.944 0.0 . . . . . . . . . . 6559 1 32 . 1 1 7 7 VAL HG12 H 1 0.944 0.0 . . . . . . . . . . 6559 1 33 . 1 1 7 7 VAL HG13 H 1 0.944 0.0 . . . . . . . . . . 6559 1 34 . 1 1 7 7 VAL N N 15 121.740 0.0 . . . . . . . . . . 6559 1 35 . 1 1 8 8 GLY H H 1 8.461 0.0 . . . . . . . . . . 6559 1 36 . 1 1 8 8 GLY HA2 H 1 3.982 0.0 . . . . . . . . . . 6559 1 37 . 1 1 8 8 GLY N N 15 112.472 0.0 . . . . . . . . . . 6559 1 38 . 1 1 9 9 SER H H 1 8.205 0.0 . . . . . . . . . . 6559 1 39 . 1 1 9 9 SER HA H 1 4.504 0.0 . . . . . . . . . . 6559 1 40 . 1 1 9 9 SER HB2 H 1 3.854 0.0 . . . . . . . . . . 6559 1 41 . 1 1 9 9 SER N N 15 115.878 0.0 . . . . . . . . . . 6559 1 42 . 1 1 10 10 ALA H H 1 8.389 0.0 . . . . . . . . . . 6559 1 43 . 1 1 10 10 ALA HA H 1 4.314 0.0 . . . . . . . . . . 6559 1 44 . 1 1 10 10 ALA HB1 H 1 1.387 0.0 . . . . . . . . . . 6559 1 45 . 1 1 10 10 ALA HB2 H 1 1.387 0.0 . . . . . . . . . . 6559 1 46 . 1 1 10 10 ALA HB3 H 1 1.387 0.0 . . . . . . . . . . 6559 1 47 . 1 1 10 10 ALA N N 15 125.953 0.0 . . . . . . . . . . 6559 1 48 . 1 1 11 11 LYS H H 1 8.227 0.0 . . . . . . . . . . 6559 1 49 . 1 1 11 11 LYS HA H 1 4.310 0.0 . . . . . . . . . . 6559 1 50 . 1 1 11 11 LYS HB2 H 1 1.779 0.0 . . . . . . . . . . 6559 1 51 . 1 1 11 11 LYS HG2 H 1 1.447 0.0 . . . . . . . . . . 6559 1 52 . 1 1 11 11 LYS HD2 H 1 1.674 0.0 . . . . . . . . . . 6559 1 53 . 1 1 11 11 LYS N N 15 119.903 0.0 . . . . . . . . . . 6559 1 54 . 1 1 12 12 SER H H 1 8.203 0.0 . . . . . . . . . . 6559 1 55 . 1 1 12 12 SER HA H 1 4.516 0.0 . . . . . . . . . . 6559 1 56 . 1 1 12 12 SER HB2 H 1 4.011 0.0 . . . . . . . . . . 6559 1 57 . 1 1 12 12 SER HB3 H 1 3.848 0.0 . . . . . . . . . . 6559 1 58 . 1 1 12 12 SER N N 15 115.883 0.0 . . . . . . . . . . 6559 1 59 . 1 1 13 13 MET H H 1 8.477 0.0 . . . . . . . . . . 6559 1 60 . 1 1 13 13 MET HA H 1 4.426 0.0 . . . . . . . . . . 6559 1 61 . 1 1 13 13 MET HB2 H 1 1.947 0.0 . . . . . . . . . . 6559 1 62 . 1 1 13 13 MET HB3 H 1 1.821 0.0 . . . . . . . . . . 6559 1 63 . 1 1 13 13 MET HG2 H 1 2.478 0.0 . . . . . . . . . . 6559 1 64 . 1 1 13 13 MET HG3 H 1 2.335 0.0 . . . . . . . . . . 6559 1 65 . 1 1 13 13 MET N N 15 122.831 0.0 . . . . . . . . . . 6559 1 66 . 1 1 14 14 TRP H H 1 8.113 0.0 . . . . . . . . . . 6559 1 67 . 1 1 14 14 TRP HA H 1 5.234 0.0 . . . . . . . . . . 6559 1 68 . 1 1 14 14 TRP HB2 H 1 3.173 0.0 . . . . . . . . . . 6559 1 69 . 1 1 14 14 TRP HB3 H 1 3.068 0.0 . . . . . . . . . . 6559 1 70 . 1 1 14 14 TRP HD1 H 1 7.334 0.0 . . . . . . . . . . 6559 1 71 . 1 1 14 14 TRP HE1 H 1 10.348 0.0 . . . . . . . . . . 6559 1 72 . 1 1 14 14 TRP HE3 H 1 7.395 0.0 . . . . . . . . . . 6559 1 73 . 1 1 14 14 TRP HZ2 H 1 7.505 0.0 . . . . . . . . . . 6559 1 74 . 1 1 14 14 TRP HZ3 H 1 7.003 0.0 . . . . . . . . . . 6559 1 75 . 1 1 14 14 TRP HH2 H 1 7.056 0.0 . . . . . . . . . . 6559 1 76 . 1 1 14 14 TRP N N 15 119.397 0.0 . . . . . . . . . . 6559 1 77 . 1 1 14 14 TRP NE1 N 15 129.756 0.0 . . . . . . . . . . 6559 1 78 . 1 1 15 15 THR H H 1 9.403 0.0 . . . . . . . . . . 6559 1 79 . 1 1 15 15 THR HA H 1 4.843 0.0 . . . . . . . . . . 6559 1 80 . 1 1 15 15 THR HB H 1 4.244 0.0 . . . . . . . . . . 6559 1 81 . 1 1 15 15 THR HG21 H 1 1.320 0.0 . . . . . . . . . . 6559 1 82 . 1 1 15 15 THR HG22 H 1 1.320 0.0 . . . . . . . . . . 6559 1 83 . 1 1 15 15 THR HG23 H 1 1.320 0.0 . . . . . . . . . . 6559 1 84 . 1 1 15 15 THR N N 15 114.754 0.0 . . . . . . . . . . 6559 1 85 . 1 1 16 16 GLU H H 1 8.696 0.0 . . . . . . . . . . 6559 1 86 . 1 1 16 16 GLU HA H 1 4.595 0.0 . . . . . . . . . . 6559 1 87 . 1 1 16 16 GLU HB2 H 1 1.781 0.0 . . . . . . . . . . 6559 1 88 . 1 1 16 16 GLU HG2 H 1 2.102 0.0 . . . . . . . . . . 6559 1 89 . 1 1 16 16 GLU N N 15 123.733 0.0 . . . . . . . . . . 6559 1 90 . 1 1 17 17 HIS H H 1 8.544 0.0 . . . . . . . . . . 6559 1 91 . 1 1 17 17 HIS HA H 1 4.447 0.0 . . . . . . . . . . 6559 1 92 . 1 1 17 17 HIS HB2 H 1 2.656 0.0 . . . . . . . . . . 6559 1 93 . 1 1 17 17 HIS HB3 H 1 1.182 0.0 . . . . . . . . . . 6559 1 94 . 1 1 17 17 HIS HD2 H 1 6.675 0.0 . . . . . . . . . . 6559 1 95 . 1 1 17 17 HIS HE1 H 1 8.623 0.0 . . . . . . . . . . 6559 1 96 . 1 1 17 17 HIS N N 15 121.577 0.0 . . . . . . . . . . 6559 1 97 . 1 1 18 18 LYS H H 1 8.410 0.0 . . . . . . . . . . 6559 1 98 . 1 1 18 18 LYS HA H 1 5.153 0.0 . . . . . . . . . . 6559 1 99 . 1 1 18 18 LYS HB2 H 1 1.693 0.0 . . . . . . . . . . 6559 1 100 . 1 1 18 18 LYS HG2 H 1 1.394 0.0 . . . . . . . . . . 6559 1 101 . 1 1 18 18 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 1 102 . 1 1 18 18 LYS HE2 H 1 2.927 0.0 . . . . . . . . . . 6559 1 103 . 1 1 18 18 LYS N N 15 119.326 0.0 . . . . . . . . . . 6559 1 104 . 1 1 19 19 SER H H 1 9.611 0.0 . . . . . . . . . . 6559 1 105 . 1 1 19 19 SER HB2 H 1 4.593 0.0 . . . . . . . . . . 6559 1 106 . 1 1 19 19 SER HB3 H 1 4.168 0.0 . . . . . . . . . . 6559 1 107 . 1 1 19 19 SER N N 15 121.691 0.0 . . . . . . . . . . 6559 1 108 . 1 1 20 20 PRO HA H 1 4.428 0.0 . . . . . . . . . . 6559 1 109 . 1 1 20 20 PRO HB2 H 1 2.438 0.0 . . . . . . . . . . 6559 1 110 . 1 1 20 20 PRO HG2 H 1 2.078 0.0 . . . . . . . . . . 6559 1 111 . 1 1 20 20 PRO HD2 H 1 4.025 0.0 . . . . . . . . . . 6559 1 112 . 1 1 20 20 PRO HD3 H 1 3.930 0.0 . . . . . . . . . . 6559 1 113 . 1 1 21 21 ASP H H 1 7.894 0.0 . . . . . . . . . . 6559 1 114 . 1 1 21 21 ASP HB2 H 1 3.072 0.0 . . . . . . . . . . 6559 1 115 . 1 1 21 21 ASP HB3 H 1 2.817 0.0 . . . . . . . . . . 6559 1 116 . 1 1 21 21 ASP N N 15 112.108 0.0 . . . . . . . . . . 6559 1 117 . 1 1 22 22 GLY H H 1 8.326 0.0 . . . . . . . . . . 6559 1 118 . 1 1 22 22 GLY HA2 H 1 4.332 0.0 . . . . . . . . . . 6559 1 119 . 1 1 22 22 GLY HA3 H 1 3.624 0.0 . . . . . . . . . . 6559 1 120 . 1 1 22 22 GLY N N 15 108.396 0.0 . . . . . . . . . . 6559 1 121 . 1 1 23 23 ARG H H 1 7.791 0.0 . . . . . . . . . . 6559 1 122 . 1 1 23 23 ARG HA H 1 4.503 0.0 . . . . . . . . . . 6559 1 123 . 1 1 23 23 ARG HB2 H 1 1.935 0.0 . . . . . . . . . . 6559 1 124 . 1 1 23 23 ARG HB3 H 1 1.850 0.0 . . . . . . . . . . 6559 1 125 . 1 1 23 23 ARG HG2 H 1 1.627 0.0 . . . . . . . . . . 6559 1 126 . 1 1 23 23 ARG HD2 H 1 2.528 0.0 . . . . . . . . . . 6559 1 127 . 1 1 23 23 ARG N N 15 121.533 0.0 . . . . . . . . . . 6559 1 128 . 1 1 24 24 THR H H 1 8.884 0.0 . . . . . . . . . . 6559 1 129 . 1 1 24 24 THR HA H 1 4.934 0.0 . . . . . . . . . . 6559 1 130 . 1 1 24 24 THR HB H 1 4.031 0.0 . . . . . . . . . . 6559 1 131 . 1 1 24 24 THR HG21 H 1 0.913 0.0 . . . . . . . . . . 6559 1 132 . 1 1 24 24 THR HG22 H 1 0.913 0.0 . . . . . . . . . . 6559 1 133 . 1 1 24 24 THR HG23 H 1 0.913 0.0 . . . . . . . . . . 6559 1 134 . 1 1 24 24 THR N N 15 122.103 0.0 . . . . . . . . . . 6559 1 135 . 1 1 25 25 TYR H H 1 8.886 0.0 . . . . . . . . . . 6559 1 136 . 1 1 25 25 TYR HA H 1 4.987 0.0 . . . . . . . . . . 6559 1 137 . 1 1 25 25 TYR HB2 H 1 2.699 0.0 . . . . . . . . . . 6559 1 138 . 1 1 25 25 TYR HB3 H 1 2.385 0.0 . . . . . . . . . . 6559 1 139 . 1 1 25 25 TYR HD1 H 1 6.841 0.0 . . . . . . . . . . 6559 1 140 . 1 1 25 25 TYR HE1 H 1 6.245 0.0 . . . . . . . . . . 6559 1 141 . 1 1 25 25 TYR N N 15 122.111 0.0 . . . . . . . . . . 6559 1 142 . 1 1 26 26 TYR H H 1 9.013 0.0 . . . . . . . . . . 6559 1 143 . 1 1 26 26 TYR HA H 1 5.376 0.0 . . . . . . . . . . 6559 1 144 . 1 1 26 26 TYR HB2 H 1 2.889 0.0 . . . . . . . . . . 6559 1 145 . 1 1 26 26 TYR HB3 H 1 2.716 0.0 . . . . . . . . . . 6559 1 146 . 1 1 26 26 TYR HD1 H 1 6.837 0.0 . . . . . . . . . . 6559 1 147 . 1 1 26 26 TYR HE1 H 1 6.688 0.0 . . . . . . . . . . 6559 1 148 . 1 1 26 26 TYR N N 15 118.099 0.0 . . . . . . . . . . 6559 1 149 . 1 1 27 27 TYR H H 1 9.454 0.0 . . . . . . . . . . 6559 1 150 . 1 1 27 27 TYR HA H 1 5.724 0.0 . . . . . . . . . . 6559 1 151 . 1 1 27 27 TYR HB2 H 1 2.694 0.0 . . . . . . . . . . 6559 1 152 . 1 1 27 27 TYR HD1 H 1 6.979 0.0 . . . . . . . . . . 6559 1 153 . 1 1 27 27 TYR HE1 H 1 6.581 0.0 . . . . . . . . . . 6559 1 154 . 1 1 27 27 TYR N N 15 123.416 0.0 . . . . . . . . . . 6559 1 155 . 1 1 28 28 ASN H H 1 8.165 0.0 . . . . . . . . . . 6559 1 156 . 1 1 28 28 ASN HA H 1 4.442 0.0 . . . . . . . . . . 6559 1 157 . 1 1 28 28 ASN HB2 H 1 2.300 0.0 . . . . . . . . . . 6559 1 158 . 1 1 28 28 ASN HB3 H 1 0.035 0.0 . . . . . . . . . . 6559 1 159 . 1 1 28 28 ASN HD21 H 1 6.630 0.0 . . . . . . . . . . 6559 1 160 . 1 1 28 28 ASN N N 15 130.682 0.0 . . . . . . . . . . 6559 1 161 . 1 1 28 28 ASN ND2 N 15 111.691 0.0 . . . . . . . . . . 6559 1 162 . 1 1 29 29 THR H H 1 8.316 0.0 . . . . . . . . . . 6559 1 163 . 1 1 29 29 THR HA H 1 3.670 0.0 . . . . . . . . . . 6559 1 164 . 1 1 29 29 THR HB H 1 4.275 0.0 . . . . . . . . . . 6559 1 165 . 1 1 29 29 THR HG21 H 1 1.383 0.0 . . . . . . . . . . 6559 1 166 . 1 1 29 29 THR HG22 H 1 1.383 0.0 . . . . . . . . . . 6559 1 167 . 1 1 29 29 THR HG23 H 1 1.383 0.0 . . . . . . . . . . 6559 1 168 . 1 1 29 29 THR N N 15 116.844 0.0 . . . . . . . . . . 6559 1 169 . 1 1 30 30 GLU H H 1 8.146 0.0 . . . . . . . . . . 6559 1 170 . 1 1 30 30 GLU HA H 1 4.293 0.0 . . . . . . . . . . 6559 1 171 . 1 1 30 30 GLU HB2 H 1 2.070 0.0 . . . . . . . . . . 6559 1 172 . 1 1 30 30 GLU HG2 H 1 2.301 0.0 . . . . . . . . . . 6559 1 173 . 1 1 30 30 GLU N N 15 120.577 0.0 . . . . . . . . . . 6559 1 174 . 1 1 31 31 THR H H 1 7.751 0.0 . . . . . . . . . . 6559 1 175 . 1 1 31 31 THR HA H 1 4.088 0.0 . . . . . . . . . . 6559 1 176 . 1 1 31 31 THR HB H 1 4.249 0.0 . . . . . . . . . . 6559 1 177 . 1 1 31 31 THR HG21 H 1 0.942 0.0 . . . . . . . . . . 6559 1 178 . 1 1 31 31 THR HG22 H 1 0.942 0.0 . . . . . . . . . . 6559 1 179 . 1 1 31 31 THR HG23 H 1 0.942 0.0 . . . . . . . . . . 6559 1 180 . 1 1 31 31 THR N N 15 109.004 0.0 . . . . . . . . . . 6559 1 181 . 1 1 32 32 LYS H H 1 7.909 0.0 . . . . . . . . . . 6559 1 182 . 1 1 32 32 LYS HA H 1 3.630 0.0 . . . . . . . . . . 6559 1 183 . 1 1 32 32 LYS HB2 H 1 2.101 0.0 . . . . . . . . . . 6559 1 184 . 1 1 32 32 LYS HB3 H 1 2.050 0.0 . . . . . . . . . . 6559 1 185 . 1 1 32 32 LYS HG2 H 1 1.192 0.0 . . . . . . . . . . 6559 1 186 . 1 1 32 32 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 1 187 . 1 1 32 32 LYS HE2 H 1 2.966 0.0 . . . . . . . . . . 6559 1 188 . 1 1 32 32 LYS N N 15 116.348 0.0 . . . . . . . . . . 6559 1 189 . 1 1 33 33 GLN H H 1 6.998 0.0 . . . . . . . . . . 6559 1 190 . 1 1 33 33 GLN HA H 1 4.450 0.0 . . . . . . . . . . 6559 1 191 . 1 1 33 33 GLN HB2 H 1 2.030 0.0 . . . . . . . . . . 6559 1 192 . 1 1 33 33 GLN HB3 H 1 1.730 0.0 . . . . . . . . . . 6559 1 193 . 1 1 33 33 GLN HG2 H 1 2.292 0.0 . . . . . . . . . . 6559 1 194 . 1 1 33 33 GLN HE21 H 1 7.575 0.0 . . . . . . . . . . 6559 1 195 . 1 1 33 33 GLN HE22 H 1 6.964 0.0 . . . . . . . . . . 6559 1 196 . 1 1 33 33 GLN N N 15 117.556 0.0 . . . . . . . . . . 6559 1 197 . 1 1 33 33 GLN NE2 N 15 112.755 0.0 . . . . . . . . . . 6559 1 198 . 1 1 34 34 SER H H 1 8.488 0.0 . . . . . . . . . . 6559 1 199 . 1 1 34 34 SER HA H 1 6.105 0.0 . . . . . . . . . . 6559 1 200 . 1 1 34 34 SER HB2 H 1 3.652 0.0 . . . . . . . . . . 6559 1 201 . 1 1 34 34 SER HB3 H 1 3.578 0.0 . . . . . . . . . . 6559 1 202 . 1 1 34 34 SER N N 15 117.466 0.0 . . . . . . . . . . 6559 1 203 . 1 1 35 35 THR H H 1 9.442 0.0 . . . . . . . . . . 6559 1 204 . 1 1 35 35 THR HB H 1 4.216 0.0 . . . . . . . . . . 6559 1 205 . 1 1 35 35 THR HG21 H 1 1.194 0.0 . . . . . . . . . . 6559 1 206 . 1 1 35 35 THR HG22 H 1 1.194 0.0 . . . . . . . . . . 6559 1 207 . 1 1 35 35 THR HG23 H 1 1.194 0.0 . . . . . . . . . . 6559 1 208 . 1 1 35 35 THR N N 15 117.930 0.0 . . . . . . . . . . 6559 1 209 . 1 1 36 36 TRP H H 1 8.648 0.0 . . . . . . . . . . 6559 1 210 . 1 1 36 36 TRP HA H 1 5.143 0.0 . . . . . . . . . . 6559 1 211 . 1 1 36 36 TRP HB2 H 1 3.671 0.0 . . . . . . . . . . 6559 1 212 . 1 1 36 36 TRP HB3 H 1 3.173 0.0 . . . . . . . . . . 6559 1 213 . 1 1 36 36 TRP HD1 H 1 7.361 0.0 . . . . . . . . . . 6559 1 214 . 1 1 36 36 TRP HE1 H 1 9.988 0.0 . . . . . . . . . . 6559 1 215 . 1 1 36 36 TRP HE3 H 1 8.134 0.0 . . . . . . . . . . 6559 1 216 . 1 1 36 36 TRP HZ2 H 1 7.347 0.0 . . . . . . . . . . 6559 1 217 . 1 1 36 36 TRP HZ3 H 1 6.897 0.0 . . . . . . . . . . 6559 1 218 . 1 1 36 36 TRP HH2 H 1 7.077 0.0 . . . . . . . . . . 6559 1 219 . 1 1 36 36 TRP N N 15 125.316 0.0 . . . . . . . . . . 6559 1 220 . 1 1 36 36 TRP NE1 N 15 129.030 0.0 . . . . . . . . . . 6559 1 221 . 1 1 37 37 GLU HA H 1 4.447 0.0 . . . . . . . . . . 6559 1 222 . 1 1 37 37 GLU HB3 H 1 1.855 0.0 . . . . . . . . . . 6559 1 223 . 1 1 37 37 GLU HG2 H 1 2.382 0.0 . . . . . . . . . . 6559 1 224 . 1 1 37 37 GLU H H 1 8.201 0.0 . . . . . . . . . . 6559 1 225 . 1 1 37 37 GLU N N 15 119.356 0.0 . . . . . . . . . . 6559 1 226 . 1 1 38 38 LYS H H 1 8.218 0.0 . . . . . . . . . . 6559 1 227 . 1 1 38 38 LYS HA H 1 2.914 0.0 . . . . . . . . . . 6559 1 228 . 1 1 38 38 LYS HB2 H 1 1.356 0.0 . . . . . . . . . . 6559 1 229 . 1 1 38 38 LYS HB3 H 1 1.271 0.0 . . . . . . . . . . 6559 1 230 . 1 1 38 38 LYS HG2 H 1 1.019 0.0 . . . . . . . . . . 6559 1 231 . 1 1 38 38 LYS HG3 H 1 0.822 0.0 . . . . . . . . . . 6559 1 232 . 1 1 38 38 LYS N N 15 126.629 0.0 . . . . . . . . . . 6559 1 233 . 1 1 39 39 PRO HA H 1 3.930 0.0 . . . . . . . . . . 6559 1 234 . 1 1 39 39 PRO HB2 H 1 1.171 0.0 . . . . . . . . . . 6559 1 235 . 1 1 39 39 PRO HG2 H 1 0.777 0.0 . . . . . . . . . . 6559 1 236 . 1 1 39 39 PRO HG3 H 1 0.385 0.0 . . . . . . . . . . 6559 1 237 . 1 1 39 39 PRO HD2 H 1 2.511 0.0 . . . . . . . . . . 6559 1 238 . 1 1 39 39 PRO HD3 H 1 2.338 0.0 . . . . . . . . . . 6559 1 239 . 1 1 40 40 ASP H H 1 8.266 0.0 . . . . . . . . . . 6559 1 240 . 1 1 40 40 ASP HA H 1 4.570 0.0 . . . . . . . . . . 6559 1 241 . 1 1 40 40 ASP HB2 H 1 2.815 0.0 . . . . . . . . . . 6559 1 242 . 1 1 40 40 ASP HB3 H 1 2.746 0.0 . . . . . . . . . . 6559 1 243 . 1 1 40 40 ASP N N 15 119.715 0.0 . . . . . . . . . . 6559 1 244 . 1 1 41 41 ASP H H 1 7.839 0.0 . . . . . . . . . . 6559 1 245 . 1 1 41 41 ASP N N 15 123.126 0.0 . . . . . . . . . . 6559 1 stop_ save_ ################################### # 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6559 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $sample_3 . 6559 2 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 . 2 2 1 1 ALA HA H 1 4.545 0.0 . . . . . . . . . . 6559 2 2 . 2 2 1 1 ALA HB1 H 1 1.300 0.0 . . . . . . . . . . 6559 2 3 . 2 2 1 1 ALA HB2 H 1 1.300 0.0 . . . . . . . . . . 6559 2 4 . 2 2 1 1 ALA HB3 H 1 1.300 0.0 . . . . . . . . . . 6559 2 5 . 2 2 2 2 PRO HA H 1 4.678 0.0 . . . . . . . . . . 6559 2 6 . 2 2 2 2 PRO HB2 H 1 2.286 0.0 . . . . . . . . . . 6559 2 7 . 2 2 2 2 PRO HB3 H 1 1.990 0.0 . . . . . . . . . . 6559 2 8 . 2 2 2 2 PRO HG2 H 1 1.880 0.0 . . . . . . . . . . 6559 2 9 . 2 2 2 2 PRO HD2 H 1 3.793 0.0 . . . . . . . . . . 6559 2 10 . 2 2 2 2 PRO HD3 H 1 3.580 0.0 . . . . . . . . . . 6559 2 11 . 2 2 3 3 PRO HA H 1 4.427 0.0 . . . . . . . . . . 6559 2 12 . 2 2 3 3 PRO HB2 H 1 2.222 0.0 . . . . . . . . . . 6559 2 13 . 2 2 3 3 PRO HB3 H 1 1.962 0.0 . . . . . . . . . . 6559 2 14 . 2 2 3 3 PRO HG2 H 1 1.849 0.0 . . . . . . . . . . 6559 2 15 . 2 2 3 3 PRO HD2 H 1 3.757 0.0 . . . . . . . . . . 6559 2 16 . 2 2 3 3 PRO HD3 H 1 3.589 0.0 . . . . . . . . . . 6559 2 17 . 2 2 4 4 THR HA H 1 4.502 0.0 . . . . . . . . . . 6559 2 18 . 2 2 4 4 THR HB H 1 4.038 0.0 . . . . . . . . . . 6559 2 19 . 2 2 4 4 THR HG21 H 1 1.209 0.0 . . . . . . . . . . 6559 2 20 . 2 2 4 4 THR HG22 H 1 1.209 0.0 . . . . . . . . . . 6559 2 21 . 2 2 4 4 THR HG23 H 1 1.209 0.0 . . . . . . . . . . 6559 2 22 . 2 2 5 5 PRO HA H 1 4.608 0.0 . . . . . . . . . . 6559 2 23 . 2 2 5 5 PRO HB2 H 1 2.292 0.0 . . . . . . . . . . 6559 2 24 . 2 2 5 5 PRO HG2 H 1 1.914 0.0 . . . . . . . . . . 6559 2 25 . 2 2 5 5 PRO HD2 H 1 3.816 0.0 . . . . . . . . . . 6559 2 26 . 2 2 6 6 PRO HA H 1 4.631 0.0 . . . . . . . . . . 6559 2 27 . 2 2 6 6 PRO HB2 H 1 2.121 0.0 . . . . . . . . . . 6559 2 28 . 2 2 6 6 PRO HB3 H 1 1.883 0.0 . . . . . . . . . . 6559 2 29 . 2 2 6 6 PRO HG2 H 1 1.814 0.0 . . . . . . . . . . 6559 2 30 . 2 2 6 6 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 2 31 . 2 2 6 6 PRO HD3 H 1 3.490 0.0 . . . . . . . . . . 6559 2 32 . 2 2 7 7 PRO HA H 1 4.386 0.0 . . . . . . . . . . 6559 2 33 . 2 2 7 7 PRO HB2 H 1 2.213 0.0 . . . . . . . . . . 6559 2 34 . 2 2 7 7 PRO HB3 H 1 1.957 0.0 . . . . . . . . . . 6559 2 35 . 2 2 7 7 PRO HG2 H 1 1.847 0.0 . . . . . . . . . . 6559 2 36 . 2 2 7 7 PRO HD2 H 1 3.727 0.0 . . . . . . . . . . 6559 2 37 . 2 2 7 7 PRO HD3 H 1 3.540 0.0 . . . . . . . . . . 6559 2 38 . 2 2 8 8 LEU H H 1 8.177 0.0 . . . . . . . . . . 6559 2 39 . 2 2 8 8 LEU HA H 1 4.470 0.0 . . . . . . . . . . 6559 2 40 . 2 2 8 8 LEU HB2 H 1 1.674 0.0 . . . . . . . . . . 6559 2 41 . 2 2 8 8 LEU HB3 H 1 1.524 0.0 . . . . . . . . . . 6559 2 42 . 2 2 8 8 LEU HG H 1 1.494 0.0 . . . . . . . . . . 6559 2 43 . 2 2 8 8 LEU HD11 H 1 0.923 0.0 . . . . . . . . . . 6559 2 44 . 2 2 8 8 LEU HD12 H 1 0.923 0.0 . . . . . . . . . . 6559 2 45 . 2 2 8 8 LEU HD13 H 1 0.923 0.0 . . . . . . . . . . 6559 2 46 . 2 2 8 8 LEU HD21 H 1 0.871 0.0 . . . . . . . . . . 6559 2 47 . 2 2 8 8 LEU HD22 H 1 0.871 0.0 . . . . . . . . . . 6559 2 48 . 2 2 8 8 LEU HD23 H 1 0.871 0.0 . . . . . . . . . . 6559 2 49 . 2 2 9 9 PRO HA H 1 4.630 0.0 . . . . . . . . . . 6559 2 50 . 2 2 9 9 PRO HB2 H 1 2.115 0.0 . . . . . . . . . . 6559 2 51 . 2 2 9 9 PRO HB3 H 1 1.886 0.0 . . . . . . . . . . 6559 2 52 . 2 2 9 9 PRO HG2 H 1 1.832 0.0 . . . . . . . . . . 6559 2 53 . 2 2 9 9 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 2 54 . 2 2 9 9 PRO HD3 H 1 3.474 0.0 . . . . . . . . . . 6559 2 55 . 2 2 10 10 PRO HA H 1 4.367 0.0 . . . . . . . . . . 6559 2 56 . 2 2 10 10 PRO HB2 H 1 2.267 0.0 . . . . . . . . . . 6559 2 57 . 2 2 10 10 PRO HB3 H 1 2.002 0.0 . . . . . . . . . . 6559 2 58 . 2 2 10 10 PRO HG2 H 1 1.913 0.0 . . . . . . . . . . 6559 2 59 . 2 2 10 10 PRO HD2 H 1 3.787 0.0 . . . . . . . . . . 6559 2 60 . 2 2 10 10 PRO HD3 H 1 3.620 0.0 . . . . . . . . . . 6559 2 stop_ save_ ################################### # 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_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 6559 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6559 3 . . 2 $sample_2 . 6559 3 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 GLY HA2 H 1 3.893 0.0 . . . . . . . . . . 6559 3 2 . 1 1 1 1 GLY CA C 13 43.374 0.0 . . . . . . . . . . 6559 3 3 . 1 1 2 2 SER HA H 1 4.457 0.0 . . . . . . . . . . 6559 3 4 . 1 1 2 2 SER HB2 H 1 3.849 0.0 . . . . . . . . . . 6559 3 5 . 1 1 2 2 SER CA C 13 58.331 0.0 . . . . . . . . . . 6559 3 6 . 1 1 2 2 SER CB C 13 64.103 0.0 . . . . . . . . . . 6559 3 7 . 1 1 3 3 ARG HA H 1 4.309 0.0 . . . . . . . . . . 6559 3 8 . 1 1 3 3 ARG HB2 H 1 1.832 0.0 . . . . . . . . . . 6559 3 9 . 1 1 3 3 ARG HG2 H 1 1.631 0.0 . . . . . . . . . . 6559 3 10 . 1 1 3 3 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 3 11 . 1 1 3 3 ARG CA C 13 56.392 0.0 . . . . . . . . . . 6559 3 12 . 1 1 3 3 ARG CB C 13 30.802 0.0 . . . . . . . . . . 6559 3 13 . 1 1 3 3 ARG CG C 13 27.291 0.0 . . . . . . . . . . 6559 3 14 . 1 1 3 3 ARG CD C 13 43.463 0.0 . . . . . . . . . . 6559 3 15 . 1 1 4 4 ARG HA H 1 4.316 0.0 . . . . . . . . . . 6559 3 16 . 1 1 4 4 ARG HB2 H 1 1.827 0.0 . . . . . . . . . . 6559 3 17 . 1 1 4 4 ARG HG2 H 1 1.633 0.0 . . . . . . . . . . 6559 3 18 . 1 1 4 4 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6559 3 19 . 1 1 4 4 ARG CA C 13 56.458 0.0 . . . . . . . . . . 6559 3 20 . 1 1 4 4 ARG CB C 13 30.813 0.0 . . . . . . . . . . 6559 3 21 . 1 1 4 4 ARG CG C 13 27.296 0.0 . . . . . . . . . . 6559 3 22 . 1 1 4 4 ARG CD C 13 43.487 0.0 . . . . . . . . . . 6559 3 23 . 1 1 5 5 ALA HA H 1 4.310 0.0 . . . . . . . . . . 6559 3 24 . 1 1 5 5 ALA HB1 H 1 1.388 0.0 . . . . . . . . . . 6559 3 25 . 1 1 5 5 ALA HB2 H 1 1.388 0.0 . . . . . . . . . . 6559 3 26 . 1 1 5 5 ALA HB3 H 1 1.388 0.0 . . . . . . . . . . 6559 3 27 . 1 1 5 5 ALA CA C 13 52.873 0.0 . . . . . . . . . . 6559 3 28 . 1 1 5 5 ALA CB C 13 19.334 0.0 . . . . . . . . . . 6559 3 29 . 1 1 6 6 SER HA H 1 4.453 0.0 . . . . . . . . . . 6559 3 30 . 1 1 6 6 SER HB2 H 1 3.848 0.0 . . . . . . . . . . 6559 3 31 . 1 1 6 6 SER CA C 13 58.354 0.0 . . . . . . . . . . 6559 3 32 . 1 1 6 6 SER CB C 13 64.131 0.0 . . . . . . . . . . 6559 3 33 . 1 1 7 7 VAL HA H 1 4.157 0.0 . . . . . . . . . . 6559 3 34 . 1 1 7 7 VAL HB H 1 2.067 0.0 . . . . . . . . . . 6559 3 35 . 1 1 7 7 VAL HG11 H 1 0.944 0.0 . . . . . . . . . . 6559 3 36 . 1 1 7 7 VAL HG12 H 1 0.944 0.0 . . . . . . . . . . 6559 3 37 . 1 1 7 7 VAL HG13 H 1 0.944 0.0 . . . . . . . . . . 6559 3 38 . 1 1 7 7 VAL CA C 13 62.755 0.0 . . . . . . . . . . 6559 3 39 . 1 1 7 7 VAL CB C 13 32.617 0.0 . . . . . . . . . . 6559 3 40 . 1 1 7 7 VAL CG1 C 13 20.972 0.0 . . . . . . . . . . 6559 3 41 . 1 1 8 8 GLY HA2 H 1 3.982 0.0 . . . . . . . . . . 6559 3 42 . 1 1 8 8 GLY CA C 13 45.407 0.0 . . . . . . . . . . 6559 3 43 . 1 1 9 9 SER HA H 1 4.504 0.0 . . . . . . . . . . 6559 3 44 . 1 1 9 9 SER HB2 H 1 3.854 0.0 . . . . . . . . . . 6559 3 45 . 1 1 9 9 SER CA C 13 58.381 0.0 . . . . . . . . . . 6559 3 46 . 1 1 9 9 SER CB C 13 64.131 0.0 . . . . . . . . . . 6559 3 47 . 1 1 10 10 ALA HA H 1 4.314 0.0 . . . . . . . . . . 6559 3 48 . 1 1 10 10 ALA HB1 H 1 1.387 0.0 . . . . . . . . . . 6559 3 49 . 1 1 10 10 ALA HB2 H 1 1.387 0.0 . . . . . . . . . . 6559 3 50 . 1 1 10 10 ALA HB3 H 1 1.387 0.0 . . . . . . . . . . 6559 3 51 . 1 1 10 10 ALA CA C 13 52.863 0.0 . . . . . . . . . . 6559 3 52 . 1 1 10 10 ALA CB C 13 19.349 0.0 . . . . . . . . . . 6559 3 53 . 1 1 11 11 LYS HA H 1 4.310 0.0 . . . . . . . . . . 6559 3 54 . 1 1 11 11 LYS HB2 H 1 1.779 0.0 . . . . . . . . . . 6559 3 55 . 1 1 11 11 LYS HG2 H 1 1.447 0.0 . . . . . . . . . . 6559 3 56 . 1 1 11 11 LYS HD2 H 1 1.674 0.0 . . . . . . . . . . 6559 3 57 . 1 1 11 11 LYS CA C 13 56.413 0.0 . . . . . . . . . . 6559 3 58 . 1 1 11 11 LYS CB C 13 33.079 0.0 . . . . . . . . . . 6559 3 59 . 1 1 11 11 LYS CG C 13 24.950 0.0 . . . . . . . . . . 6559 3 60 . 1 1 11 11 LYS CD C 13 29.216 0.0 . . . . . . . . . . 6559 3 61 . 1 1 12 12 SER HA H 1 4.516 0.0 . . . . . . . . . . 6559 3 62 . 1 1 12 12 SER HB2 H 1 4.011 0.0 . . . . . . . . . . 6559 3 63 . 1 1 12 12 SER HB3 H 1 3.848 0.0 . . . . . . . . . . 6559 3 64 . 1 1 12 12 SER CA C 13 58.034 0.0 . . . . . . . . . . 6559 3 65 . 1 1 12 12 SER CB C 13 64.084 0.0 . . . . . . . . . . 6559 3 66 . 1 1 13 13 MET HA H 1 4.426 0.0 . . . . . . . . . . 6559 3 67 . 1 1 13 13 MET HB2 H 1 1.947 0.0 . . . . . . . . . . 6559 3 68 . 1 1 13 13 MET HB3 H 1 1.821 0.0 . . . . . . . . . . 6559 3 69 . 1 1 13 13 MET HG2 H 1 2.478 0.0 . . . . . . . . . . 6559 3 70 . 1 1 13 13 MET HG3 H 1 2.335 0.0 . . . . . . . . . . 6559 3 71 . 1 1 13 13 MET CA C 13 55.405 0.0 . . . . . . . . . . 6559 3 72 . 1 1 13 13 MET CB C 13 32.160 0.0 . . . . . . . . . . 6559 3 73 . 1 1 13 13 MET CG C 13 32.307 0.0 . . . . . . . . . . 6559 3 74 . 1 1 14 14 TRP HA H 1 5.234 0.0 . . . . . . . . . . 6559 3 75 . 1 1 14 14 TRP HB2 H 1 3.173 0.0 . . . . . . . . . . 6559 3 76 . 1 1 14 14 TRP HB3 H 1 3.068 0.0 . . . . . . . . . . 6559 3 77 . 1 1 14 14 TRP HD1 H 1 7.334 0.0 . . . . . . . . . . 6559 3 78 . 1 1 14 14 TRP HE3 H 1 7.395 0.0 . . . . . . . . . . 6559 3 79 . 1 1 14 14 TRP HZ2 H 1 7.505 0.0 . . . . . . . . . . 6559 3 80 . 1 1 14 14 TRP HZ3 H 1 7.003 0.0 . . . . . . . . . . 6559 3 81 . 1 1 14 14 TRP HH2 H 1 7.056 0.0 . . . . . . . . . . 6559 3 82 . 1 1 14 14 TRP CA C 13 56.865 0.0 . . . . . . . . . . 6559 3 83 . 1 1 14 14 TRP CB C 13 31.309 0.0 . . . . . . . . . . 6559 3 84 . 1 1 14 14 TRP CD1 C 13 128.467 0.0 . . . . . . . . . . 6559 3 85 . 1 1 14 14 TRP CE3 C 13 120.693 0.0 . . . . . . . . . . 6559 3 86 . 1 1 14 14 TRP CZ2 C 13 81.812 0.0 . . . . . . . . . . 6559 3 87 . 1 1 14 14 TRP CZ3 C 13 123.741 0.0 . . . . . . . . . . 6559 3 88 . 1 1 14 14 TRP CH2 C 13 91.616 0.0 . . . . . . . . . . 6559 3 89 . 1 1 15 15 THR HA H 1 4.843 0.0 . . . . . . . . . . 6559 3 90 . 1 1 15 15 THR HB H 1 4.244 0.0 . . . . . . . . . . 6559 3 91 . 1 1 15 15 THR HG21 H 1 1.320 0.0 . . . . . . . . . . 6559 3 92 . 1 1 15 15 THR HG22 H 1 1.320 0.0 . . . . . . . . . . 6559 3 93 . 1 1 15 15 THR HG23 H 1 1.320 0.0 . . . . . . . . . . 6559 3 94 . 1 1 15 15 THR CA C 13 59.836 0.0 . . . . . . . . . . 6559 3 95 . 1 1 15 15 THR CB C 13 72.397 0.0 . . . . . . . . . . 6559 3 96 . 1 1 15 15 THR CG2 C 13 22.439 0.0 . . . . . . . . . . 6559 3 97 . 1 1 16 16 GLU HA H 1 4.595 0.0 . . . . . . . . . . 6559 3 98 . 1 1 16 16 GLU HB2 H 1 1.781 0.0 . . . . . . . . . . 6559 3 99 . 1 1 16 16 GLU HG2 H 1 2.102 0.0 . . . . . . . . . . 6559 3 100 . 1 1 16 16 GLU CA C 13 55.385 0.0 . . . . . . . . . . 6559 3 101 . 1 1 16 16 GLU CB C 13 30.014 0.0 . . . . . . . . . . 6559 3 102 . 1 1 16 16 GLU CG C 13 33.181 0.0 . . . . . . . . . . 6559 3 103 . 1 1 17 17 HIS HA H 1 4.447 0.0 . . . . . . . . . . 6559 3 104 . 1 1 17 17 HIS HB2 H 1 2.656 0.0 . . . . . . . . . . 6559 3 105 . 1 1 17 17 HIS HB3 H 1 1.182 0.0 . . . . . . . . . . 6559 3 106 . 1 1 17 17 HIS HD2 H 1 6.675 0.0 . . . . . . . . . . 6559 3 107 . 1 1 17 17 HIS HE1 H 1 8.623 0.0 . . . . . . . . . . 6559 3 108 . 1 1 17 17 HIS CA C 13 53.946 0.0 . . . . . . . . . . 6559 3 109 . 1 1 17 17 HIS CB C 13 32.350 0.0 . . . . . . . . . . 6559 3 110 . 1 1 17 17 HIS CD2 C 13 119.512 0.0 . . . . . . . . . . 6559 3 111 . 1 1 17 17 HIS CE1 C 13 137.228 0.0 . . . . . . . . . . 6559 3 112 . 1 1 18 18 LYS HA H 1 5.153 0.0 . . . . . . . . . . 6559 3 113 . 1 1 18 18 LYS HB2 H 1 1.693 0.0 . . . . . . . . . . 6559 3 114 . 1 1 18 18 LYS HG2 H 1 1.394 0.0 . . . . . . . . . . 6559 3 115 . 1 1 18 18 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 3 116 . 1 1 18 18 LYS HE2 H 1 2.927 0.0 . . . . . . . . . . 6559 3 117 . 1 1 18 18 LYS CA C 13 54.833 0.0 . . . . . . . . . . 6559 3 118 . 1 1 18 18 LYS CB C 13 34.975 0.0 . . . . . . . . . . 6559 3 119 . 1 1 18 18 LYS CG C 13 24.856 0.0 . . . . . . . . . . 6559 3 120 . 1 1 18 18 LYS CD C 13 29.244 0.0 . . . . . . . . . . 6559 3 121 . 1 1 18 18 LYS CE C 13 42.155 0.0 . . . . . . . . . . 6559 3 122 . 1 1 19 19 SER HB2 H 1 4.593 0.0 . . . . . . . . . . 6559 3 123 . 1 1 19 19 SER HB3 H 1 4.168 0.0 . . . . . . . . . . 6559 3 124 . 1 1 19 19 SER CB C 13 63.186 0.0 . . . . . . . . . . 6559 3 125 . 1 1 20 20 PRO HA H 1 4.428 0.0 . . . . . . . . . . 6559 3 126 . 1 1 20 20 PRO HB2 H 1 2.438 0.0 . . . . . . . . . . 6559 3 127 . 1 1 20 20 PRO HG2 H 1 2.078 0.0 . . . . . . . . . . 6559 3 128 . 1 1 20 20 PRO HD2 H 1 4.025 0.0 . . . . . . . . . . 6559 3 129 . 1 1 20 20 PRO HD3 H 1 3.930 0.0 . . . . . . . . . . 6559 3 130 . 1 1 20 20 PRO CA C 13 66.096 0.0 . . . . . . . . . . 6559 3 131 . 1 1 20 20 PRO CB C 13 32.023 0.0 . . . . . . . . . . 6559 3 132 . 1 1 20 20 PRO CG C 13 28.073 0.0 . . . . . . . . . . 6559 3 133 . 1 1 20 20 PRO CD C 13 51.240 0.0 . . . . . . . . . . 6559 3 134 . 1 1 21 21 ASP HB2 H 1 3.072 0.0 . . . . . . . . . . 6559 3 135 . 1 1 21 21 ASP HB3 H 1 2.817 0.0 . . . . . . . . . . 6559 3 136 . 1 1 21 21 ASP CB C 13 38.856 0.0 . . . . . . . . . . 6559 3 137 . 1 1 22 22 GLY HA2 H 1 4.332 0.0 . . . . . . . . . . 6559 3 138 . 1 1 22 22 GLY HA3 H 1 3.624 0.0 . . . . . . . . . . 6559 3 139 . 1 1 22 22 GLY CA C 13 45.703 0.0 . . . . . . . . . . 6559 3 140 . 1 1 23 23 ARG HA H 1 4.503 0.0 . . . . . . . . . . 6559 3 141 . 1 1 23 23 ARG HB2 H 1 1.935 0.0 . . . . . . . . . . 6559 3 142 . 1 1 23 23 ARG HB3 H 1 1.850 0.0 . . . . . . . . . . 6559 3 143 . 1 1 23 23 ARG HG2 H 1 1.627 0.0 . . . . . . . . . . 6559 3 144 . 1 1 23 23 ARG HD2 H 1 2.528 0.0 . . . . . . . . . . 6559 3 145 . 1 1 23 23 ARG CA C 13 56.242 0.0 . . . . . . . . . . 6559 3 146 . 1 1 23 23 ARG CB C 13 29.534 0.0 . . . . . . . . . . 6559 3 147 . 1 1 23 23 ARG CG C 13 27.319 0.0 . . . . . . . . . . 6559 3 148 . 1 1 23 23 ARG CD C 13 43.517 0.0 . . . . . . . . . . 6559 3 149 . 1 1 24 24 THR HA H 1 4.934 0.0 . . . . . . . . . . 6559 3 150 . 1 1 24 24 THR HB H 1 4.031 0.0 . . . . . . . . . . 6559 3 151 . 1 1 24 24 THR HG21 H 1 0.913 0.0 . . . . . . . . . . 6559 3 152 . 1 1 24 24 THR HG22 H 1 0.913 0.0 . . . . . . . . . . 6559 3 153 . 1 1 24 24 THR HG23 H 1 0.913 0.0 . . . . . . . . . . 6559 3 154 . 1 1 24 24 THR CA C 13 63.587 0.0 . . . . . . . . . . 6559 3 155 . 1 1 24 24 THR CB C 13 70.266 0.0 . . . . . . . . . . 6559 3 156 . 1 1 24 24 THR CG2 C 13 22.455 0.0 . . . . . . . . . . 6559 3 157 . 1 1 25 25 TYR HA H 1 4.987 0.0 . . . . . . . . . . 6559 3 158 . 1 1 25 25 TYR HB2 H 1 2.699 0.0 . . . . . . . . . . 6559 3 159 . 1 1 25 25 TYR HB3 H 1 2.385 0.0 . . . . . . . . . . 6559 3 160 . 1 1 25 25 TYR HD1 H 1 6.841 0.0 . . . . . . . . . . 6559 3 161 . 1 1 25 25 TYR HE1 H 1 6.245 0.0 . . . . . . . . . . 6559 3 162 . 1 1 25 25 TYR CA C 13 55.558 0.0 . . . . . . . . . . 6559 3 163 . 1 1 25 25 TYR CB C 13 40.415 0.0 . . . . . . . . . . 6559 3 164 . 1 1 25 25 TYR CD1 C 13 133.906 0.0 . . . . . . . . . . 6559 3 165 . 1 1 25 25 TYR CE1 C 13 118.222 0.0 . . . . . . . . . . 6559 3 166 . 1 1 26 26 TYR HA H 1 5.376 0.0 . . . . . . . . . . 6559 3 167 . 1 1 26 26 TYR HB2 H 1 2.889 0.0 . . . . . . . . . . 6559 3 168 . 1 1 26 26 TYR HB3 H 1 2.716 0.0 . . . . . . . . . . 6559 3 169 . 1 1 26 26 TYR HD1 H 1 6.837 0.0 . . . . . . . . . . 6559 3 170 . 1 1 26 26 TYR HE1 H 1 6.688 0.0 . . . . . . . . . . 6559 3 171 . 1 1 26 26 TYR CA C 13 56.773 0.0 . . . . . . . . . . 6559 3 172 . 1 1 26 26 TYR CB C 13 41.438 0.0 . . . . . . . . . . 6559 3 173 . 1 1 26 26 TYR CD1 C 13 133.928 0.0 . . . . . . . . . . 6559 3 174 . 1 1 26 26 TYR CE1 C 13 117.671 0.0 . . . . . . . . . . 6559 3 175 . 1 1 27 27 TYR HA H 1 5.724 0.0 . . . . . . . . . . 6559 3 176 . 1 1 27 27 TYR HB2 H 1 2.694 0.0 . . . . . . . . . . 6559 3 177 . 1 1 27 27 TYR HD1 H 1 6.979 0.0 . . . . . . . . . . 6559 3 178 . 1 1 27 27 TYR HE1 H 1 6.581 0.0 . . . . . . . . . . 6559 3 179 . 1 1 27 27 TYR CA C 13 56.191 0.0 . . . . . . . . . . 6559 3 180 . 1 1 27 27 TYR CB C 13 43.329 0.0 . . . . . . . . . . 6559 3 181 . 1 1 27 27 TYR CD1 C 13 133.642 0.0 . . . . . . . . . . 6559 3 182 . 1 1 27 27 TYR CE1 C 13 117.888 0.0 . . . . . . . . . . 6559 3 183 . 1 1 28 28 ASN HA H 1 4.442 0.0 . . . . . . . . . . 6559 3 184 . 1 1 28 28 ASN HB2 H 1 2.300 0.0 . . . . . . . . . . 6559 3 185 . 1 1 28 28 ASN HB3 H 1 0.035 0.0 . . . . . . . . . . 6559 3 186 . 1 1 28 28 ASN CA C 13 51.575 0.0 . . . . . . . . . . 6559 3 187 . 1 1 28 28 ASN CB C 13 38.310 0.0 . . . . . . . . . . 6559 3 188 . 1 1 29 29 THR HA H 1 3.670 0.0 . . . . . . . . . . 6559 3 189 . 1 1 29 29 THR HB H 1 4.275 0.0 . . . . . . . . . . 6559 3 190 . 1 1 29 29 THR HG21 H 1 1.383 0.0 . . . . . . . . . . 6559 3 191 . 1 1 29 29 THR HG22 H 1 1.383 0.0 . . . . . . . . . . 6559 3 192 . 1 1 29 29 THR HG23 H 1 1.383 0.0 . . . . . . . . . . 6559 3 193 . 1 1 29 29 THR CA C 13 64.379 0.0 . . . . . . . . . . 6559 3 194 . 1 1 29 29 THR CB C 13 69.058 0.0 . . . . . . . . . . 6559 3 195 . 1 1 29 29 THR CG2 C 13 22.435 0.0 . . . . . . . . . . 6559 3 196 . 1 1 30 30 GLU HA H 1 4.293 0.0 . . . . . . . . . . 6559 3 197 . 1 1 30 30 GLU HB2 H 1 2.070 0.0 . . . . . . . . . . 6559 3 198 . 1 1 30 30 GLU HG2 H 1 2.301 0.0 . . . . . . . . . . 6559 3 199 . 1 1 30 30 GLU CA C 13 57.851 0.0 . . . . . . . . . . 6559 3 200 . 1 1 30 30 GLU CB C 13 28.945 0.0 . . . . . . . . . . 6559 3 201 . 1 1 30 30 GLU CG C 13 33.302 0.0 . . . . . . . . . . 6559 3 202 . 1 1 31 31 THR HA H 1 4.088 0.0 . . . . . . . . . . 6559 3 203 . 1 1 31 31 THR HB H 1 4.249 0.0 . . . . . . . . . . 6559 3 204 . 1 1 31 31 THR HG21 H 1 0.942 0.0 . . . . . . . . . . 6559 3 205 . 1 1 31 31 THR HG22 H 1 0.942 0.0 . . . . . . . . . . 6559 3 206 . 1 1 31 31 THR HG23 H 1 0.942 0.0 . . . . . . . . . . 6559 3 207 . 1 1 31 31 THR CA C 13 61.838 0.0 . . . . . . . . . . 6559 3 208 . 1 1 31 31 THR CB C 13 70.238 0.0 . . . . . . . . . . 6559 3 209 . 1 1 31 31 THR CG2 C 13 21.176 0.0 . . . . . . . . . . 6559 3 210 . 1 1 32 32 LYS HA H 1 3.630 0.0 . . . . . . . . . . 6559 3 211 . 1 1 32 32 LYS HB2 H 1 2.101 0.0 . . . . . . . . . . 6559 3 212 . 1 1 32 32 LYS HB3 H 1 2.050 0.0 . . . . . . . . . . 6559 3 213 . 1 1 32 32 LYS HG2 H 1 1.192 0.0 . . . . . . . . . . 6559 3 214 . 1 1 32 32 LYS HD2 H 1 1.610 0.0 . . . . . . . . . . 6559 3 215 . 1 1 32 32 LYS HE2 H 1 2.966 0.0 . . . . . . . . . . 6559 3 216 . 1 1 32 32 LYS CA C 13 57.506 0.0 . . . . . . . . . . 6559 3 217 . 1 1 32 32 LYS CB C 13 28.632 0.0 . . . . . . . . . . 6559 3 218 . 1 1 32 32 LYS CG C 13 25.261 0.0 . . . . . . . . . . 6559 3 219 . 1 1 32 32 LYS CD C 13 29.123 0.0 . . . . . . . . . . 6559 3 220 . 1 1 32 32 LYS CE C 13 42.324 0.0 . . . . . . . . . . 6559 3 221 . 1 1 33 33 GLN HA H 1 4.450 0.0 . . . . . . . . . . 6559 3 222 . 1 1 33 33 GLN HB2 H 1 2.030 0.0 . . . . . . . . . . 6559 3 223 . 1 1 33 33 GLN HB3 H 1 1.730 0.0 . . . . . . . . . . 6559 3 224 . 1 1 33 33 GLN HG2 H 1 2.292 0.0 . . . . . . . . . . 6559 3 225 . 1 1 33 33 GLN CA C 13 55.000 0.0 . . . . . . . . . . 6559 3 226 . 1 1 33 33 GLN CB C 13 31.566 0.0 . . . . . . . . . . 6559 3 227 . 1 1 33 33 GLN CG C 13 33.690 0.0 . . . . . . . . . . 6559 3 228 . 1 1 34 34 SER HA H 1 6.105 0.0 . . . . . . . . . . 6559 3 229 . 1 1 34 34 SER HB2 H 1 3.652 0.0 . . . . . . . . . . 6559 3 230 . 1 1 34 34 SER HB3 H 1 3.578 0.0 . . . . . . . . . . 6559 3 231 . 1 1 34 34 SER CA C 13 56.796 0.0 . . . . . . . . . . 6559 3 232 . 1 1 34 34 SER CB C 13 66.351 0.0 . . . . . . . . . . 6559 3 233 . 1 1 35 35 THR HB H 1 4.216 0.0 . . . . . . . . . . 6559 3 234 . 1 1 35 35 THR HG21 H 1 1.194 0.0 . . . . . . . . . . 6559 3 235 . 1 1 35 35 THR HG22 H 1 1.194 0.0 . . . . . . . . . . 6559 3 236 . 1 1 35 35 THR HG23 H 1 1.194 0.0 . . . . . . . . . . 6559 3 237 . 1 1 35 35 THR CB C 13 69.862 0.0 . . . . . . . . . . 6559 3 238 . 1 1 35 35 THR CG2 C 13 20.559 0.0 . . . . . . . . . . 6559 3 239 . 1 1 36 36 TRP HA H 1 5.143 0.0 . . . . . . . . . . 6559 3 240 . 1 1 36 36 TRP HB2 H 1 3.671 0.0 . . . . . . . . . . 6559 3 241 . 1 1 36 36 TRP HB3 H 1 3.173 0.0 . . . . . . . . . . 6559 3 242 . 1 1 36 36 TRP HD1 H 1 7.361 0.0 . . . . . . . . . . 6559 3 243 . 1 1 36 36 TRP HE3 H 1 8.134 0.0 . . . . . . . . . . 6559 3 244 . 1 1 36 36 TRP HZ2 H 1 7.347 0.0 . . . . . . . . . . 6559 3 245 . 1 1 36 36 TRP HZ3 H 1 6.897 0.0 . . . . . . . . . . 6559 3 246 . 1 1 36 36 TRP HH2 H 1 7.077 0.0 . . . . . . . . . . 6559 3 247 . 1 1 36 36 TRP CA C 13 58.162 0.0 . . . . . . . . . . 6559 3 248 . 1 1 36 36 TRP CB C 13 31.024 0.0 . . . . . . . . . . 6559 3 249 . 1 1 36 36 TRP CD1 C 13 128.289 0.0 . . . . . . . . . . 6559 3 250 . 1 1 36 36 TRP CE3 C 13 121.995 0.0 . . . . . . . . . . 6559 3 251 . 1 1 36 36 TRP CZ2 C 13 114.894 0.0 . . . . . . . . . . 6559 3 252 . 1 1 36 36 TRP CZ3 C 13 122.596 0.0 . . . . . . . . . . 6559 3 253 . 1 1 36 36 TRP CH2 C 13 124.559 0.0 . . . . . . . . . . 6559 3 254 . 1 1 37 37 GLU HA H 1 4.447 0.0 . . . . . . . . . . 6559 3 255 . 1 1 37 37 GLU HB2 H 1 1.855 0.0 . . . . . . . . . . 6559 3 256 . 1 1 37 37 GLU HG2 H 1 2.382 0.0 . . . . . . . . . . 6559 3 257 . 1 1 37 37 GLU CA C 13 54.517 0.0 . . . . . . . . . . 6559 3 258 . 1 1 37 37 GLU CB C 13 29.420 0.0 . . . . . . . . . . 6559 3 259 . 1 1 37 37 GLU CG C 13 33.071 0.0 . . . . . . . . . . 6559 3 260 . 1 1 38 38 LYS HA H 1 2.914 0.0 . . . . . . . . . . 6559 3 261 . 1 1 38 38 LYS HB2 H 1 1.356 0.0 . . . . . . . . . . 6559 3 262 . 1 1 38 38 LYS HB3 H 1 1.271 0.0 . . . . . . . . . . 6559 3 263 . 1 1 38 38 LYS HG2 H 1 1.019 0.0 . . . . . . . . . . 6559 3 264 . 1 1 38 38 LYS HG3 H 1 0.822 0.0 . . . . . . . . . . 6559 3 265 . 1 1 38 38 LYS CA C 13 54.600 0.0 . . . . . . . . . . 6559 3 266 . 1 1 38 38 LYS CB C 13 32.454 0.0 . . . . . . . . . . 6559 3 267 . 1 1 38 38 LYS CG C 13 24.062 0.0 . . . . . . . . . . 6559 3 268 . 1 1 39 39 PRO HA H 1 3.930 0.0 . . . . . . . . . . 6559 3 269 . 1 1 39 39 PRO HB2 H 1 1.171 0.0 . . . . . . . . . . 6559 3 270 . 1 1 39 39 PRO HG2 H 1 0.777 0.0 . . . . . . . . . . 6559 3 271 . 1 1 39 39 PRO HG3 H 1 0.385 0.0 . . . . . . . . . . 6559 3 272 . 1 1 39 39 PRO HD2 H 1 2.511 0.0 . . . . . . . . . . 6559 3 273 . 1 1 39 39 PRO HD3 H 1 2.338 0.0 . . . . . . . . . . 6559 3 274 . 1 1 39 39 PRO CA C 13 62.608 0.0 . . . . . . . . . . 6559 3 275 . 1 1 39 39 PRO CB C 13 31.879 0.0 . . . . . . . . . . 6559 3 276 . 1 1 39 39 PRO CG C 13 26.108 0.0 . . . . . . . . . . 6559 3 277 . 1 1 39 39 PRO CD C 13 50.469 0.0 . . . . . . . . . . 6559 3 278 . 1 1 40 40 ASP HA H 1 4.570 0.0 . . . . . . . . . . 6559 3 279 . 1 1 40 40 ASP HB2 H 1 2.815 0.0 . . . . . . . . . . 6559 3 280 . 1 1 40 40 ASP HB3 H 1 2.746 0.0 . . . . . . . . . . 6559 3 281 . 1 1 40 40 ASP CA C 13 52.986 0.0 . . . . . . . . . . 6559 3 282 . 1 1 40 40 ASP CB C 13 38.401 0.0 . . . . . . . . . . 6559 3 stop_ save_ ################################### # 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_chemical_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4 _Assigned_chem_shift_list.Entry_ID 6559 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6559 4 . . 2 $sample_2 . 6559 4 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 . 2 2 1 1 ALA HA H 1 4.545 0.0 . . . . . . . . . . 6559 4 2 . 2 2 1 1 ALA HB1 H 1 1.300 0.0 . . . . . . . . . . 6559 4 3 . 2 2 1 1 ALA HB2 H 1 1.300 0.0 . . . . . . . . . . 6559 4 4 . 2 2 1 1 ALA HB3 H 1 1.300 0.0 . . . . . . . . . . 6559 4 5 . 2 2 2 2 PRO HA H 1 4.678 0.0 . . . . . . . . . . 6559 4 6 . 2 2 2 2 PRO HB2 H 1 2.286 0.0 . . . . . . . . . . 6559 4 7 . 2 2 2 2 PRO HB3 H 1 1.990 0.0 . . . . . . . . . . 6559 4 8 . 2 2 2 2 PRO HG2 H 1 1.880 0.0 . . . . . . . . . . 6559 4 9 . 2 2 2 2 PRO HD2 H 1 3.793 0.0 . . . . . . . . . . 6559 4 10 . 2 2 2 2 PRO HD3 H 1 3.580 0.0 . . . . . . . . . . 6559 4 11 . 2 2 3 3 PRO HA H 1 4.427 0.0 . . . . . . . . . . 6559 4 12 . 2 2 3 3 PRO HB2 H 1 2.222 0.0 . . . . . . . . . . 6559 4 13 . 2 2 3 3 PRO HB3 H 1 1.962 0.0 . . . . . . . . . . 6559 4 14 . 2 2 3 3 PRO HG2 H 1 1.849 0.0 . . . . . . . . . . 6559 4 15 . 2 2 3 3 PRO HD2 H 1 3.757 0.0 . . . . . . . . . . 6559 4 16 . 2 2 3 3 PRO HD3 H 1 3.589 0.0 . . . . . . . . . . 6559 4 17 . 2 2 4 4 THR HA H 1 4.502 0.0 . . . . . . . . . . 6559 4 18 . 2 2 4 4 THR HB H 1 4.038 0.0 . . . . . . . . . . 6559 4 19 . 2 2 4 4 THR HG21 H 1 1.209 0.0 . . . . . . . . . . 6559 4 20 . 2 2 4 4 THR HG22 H 1 1.209 0.0 . . . . . . . . . . 6559 4 21 . 2 2 4 4 THR HG23 H 1 1.209 0.0 . . . . . . . . . . 6559 4 22 . 2 2 5 5 PRO HA H 1 4.608 0.0 . . . . . . . . . . 6559 4 23 . 2 2 5 5 PRO HB2 H 1 2.292 0.0 . . . . . . . . . . 6559 4 24 . 2 2 5 5 PRO HG2 H 1 1.914 0.0 . . . . . . . . . . 6559 4 25 . 2 2 5 5 PRO HD2 H 1 3.816 0.0 . . . . . . . . . . 6559 4 26 . 2 2 6 6 PRO HA H 1 4.631 0.0 . . . . . . . . . . 6559 4 27 . 2 2 6 6 PRO HB2 H 1 2.121 0.0 . . . . . . . . . . 6559 4 28 . 2 2 6 6 PRO HB3 H 1 1.883 0.0 . . . . . . . . . . 6559 4 29 . 2 2 6 6 PRO HG2 H 1 1.814 0.0 . . . . . . . . . . 6559 4 30 . 2 2 6 6 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 4 31 . 2 2 6 6 PRO HD3 H 1 3.490 0.0 . . . . . . . . . . 6559 4 32 . 2 2 7 7 PRO HA H 1 4.386 0.0 . . . . . . . . . . 6559 4 33 . 2 2 7 7 PRO HB2 H 1 2.213 0.0 . . . . . . . . . . 6559 4 34 . 2 2 7 7 PRO HB3 H 1 1.957 0.0 . . . . . . . . . . 6559 4 35 . 2 2 7 7 PRO HG2 H 1 1.847 0.0 . . . . . . . . . . 6559 4 36 . 2 2 7 7 PRO HD2 H 1 3.727 0.0 . . . . . . . . . . 6559 4 37 . 2 2 7 7 PRO HD3 H 1 3.540 0.0 . . . . . . . . . . 6559 4 38 . 2 2 8 8 LEU H H 1 8.177 0.0 . . . . . . . . . . 6559 4 39 . 2 2 8 8 LEU HA H 1 4.470 0.0 . . . . . . . . . . 6559 4 40 . 2 2 8 8 LEU HB2 H 1 1.674 0.0 . . . . . . . . . . 6559 4 41 . 2 2 8 8 LEU HB3 H 1 1.524 0.0 . . . . . . . . . . 6559 4 42 . 2 2 8 8 LEU HG H 1 1.494 0.0 . . . . . . . . . . 6559 4 43 . 2 2 8 8 LEU HD11 H 1 0.923 0.0 . . . . . . . . . . 6559 4 44 . 2 2 8 8 LEU HD12 H 1 0.923 0.0 . . . . . . . . . . 6559 4 45 . 2 2 8 8 LEU HD13 H 1 0.923 0.0 . . . . . . . . . . 6559 4 46 . 2 2 8 8 LEU HD21 H 1 0.871 0.0 . . . . . . . . . . 6559 4 47 . 2 2 8 8 LEU HD22 H 1 0.871 0.0 . . . . . . . . . . 6559 4 48 . 2 2 8 8 LEU HD23 H 1 0.871 0.0 . . . . . . . . . . 6559 4 49 . 2 2 9 9 PRO HA H 1 4.630 0.0 . . . . . . . . . . 6559 4 50 . 2 2 9 9 PRO HB2 H 1 2.115 0.0 . . . . . . . . . . 6559 4 51 . 2 2 9 9 PRO HB3 H 1 1.886 0.0 . . . . . . . . . . 6559 4 52 . 2 2 9 9 PRO HG2 H 1 1.832 0.0 . . . . . . . . . . 6559 4 53 . 2 2 9 9 PRO HD2 H 1 3.713 0.0 . . . . . . . . . . 6559 4 54 . 2 2 9 9 PRO HD3 H 1 3.474 0.0 . . . . . . . . . . 6559 4 55 . 2 2 10 10 PRO HA H 1 4.367 0.0 . . . . . . . . . . 6559 4 56 . 2 2 10 10 PRO HB2 H 1 2.267 0.0 . . . . . . . . . . 6559 4 57 . 2 2 10 10 PRO HB3 H 1 2.002 0.0 . . . . . . . . . . 6559 4 58 . 2 2 10 10 PRO HG2 H 1 1.913 0.0 . . . . . . . . . . 6559 4 59 . 2 2 10 10 PRO HD2 H 1 3.787 0.0 . . . . . . . . . . 6559 4 60 . 2 2 10 10 PRO HD3 H 1 3.620 0.0 . . . . . . . . . . 6559 4 stop_ save_