################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6281 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 6281 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 4 4 LEU N N 15 118.800 0.15 . 1 . . . . . . . . 6281 1 2 . 1 1 4 4 LEU H H 1 7.810 0.03 . 1 . . . . . . . . 6281 1 3 . 1 1 4 4 LEU CA C 13 58.400 0.12 . 1 . . . . . . . . 6281 1 4 . 1 1 5 5 GLN N N 15 118.100 0.15 . 1 . . . . . . . . 6281 1 5 . 1 1 5 5 GLN H H 1 8.050 0.03 . 1 . . . . . . . . 6281 1 6 . 1 1 5 5 GLN CA C 13 59.200 0.12 . 1 . . . . . . . . 6281 1 7 . 1 1 6 6 GLN N N 15 119.200 0.15 . 1 . . . . . . . . 6281 1 8 . 1 1 6 6 GLN H H 1 8.380 0.03 . 1 . . . . . . . . 6281 1 9 . 1 1 6 6 GLN CA C 13 58.900 0.12 . 1 . . . . . . . . 6281 1 10 . 1 1 7 7 THR N N 15 118.400 0.15 . 1 . . . . . . . . 6281 1 11 . 1 1 7 7 THR H H 1 8.200 0.03 . 1 . . . . . . . . 6281 1 12 . 1 1 7 7 THR CA C 13 66.800 0.12 . 1 . . . . . . . . 6281 1 13 . 1 1 8 8 GLN N N 15 122.000 0.15 . 1 . . . . . . . . 6281 1 14 . 1 1 8 8 GLN H H 1 8.660 0.03 . 1 . . . . . . . . 6281 1 15 . 1 1 8 8 GLN CA C 13 58.800 0.12 . 1 . . . . . . . . 6281 1 16 . 1 1 9 9 ALA N N 15 119.700 0.15 . 1 . . . . . . . . 6281 1 17 . 1 1 9 9 ALA H H 1 7.780 0.03 . 1 . . . . . . . . 6281 1 18 . 1 1 9 9 ALA CA C 13 55.100 0.12 . 1 . . . . . . . . 6281 1 19 . 1 1 10 10 GLN N N 15 117.900 0.15 . 1 . . . . . . . . 6281 1 20 . 1 1 10 10 GLN H H 1 7.970 0.03 . 1 . . . . . . . . 6281 1 21 . 1 1 10 10 GLN CA C 13 58.900 0.12 . 1 . . . . . . . . 6281 1 22 . 1 1 11 11 VAL N N 15 120.800 0.15 . 1 . . . . . . . . 6281 1 23 . 1 1 11 11 VAL H H 1 8.510 0.03 . 1 . . . . . . . . 6281 1 24 . 1 1 11 11 VAL CA C 13 67.200 0.12 . 1 . . . . . . . . 6281 1 25 . 1 1 12 12 ASP N N 15 120.200 0.15 . 1 . . . . . . . . 6281 1 26 . 1 1 12 12 ASP H H 1 8.670 0.03 . 1 . . . . . . . . 6281 1 27 . 1 1 12 12 ASP CA C 13 57.600 0.12 . 1 . . . . . . . . 6281 1 28 . 1 1 13 13 GLU N N 15 118.100 0.15 . 1 . . . . . . . . 6281 1 29 . 1 1 13 13 GLU H H 1 7.610 0.03 . 1 . . . . . . . . 6281 1 30 . 1 1 13 13 GLU CA C 13 59.300 0.12 . 1 . . . . . . . . 6281 1 31 . 1 1 14 14 VAL N N 15 118.300 0.15 . 1 . . . . . . . . 6281 1 32 . 1 1 14 14 VAL H H 1 7.810 0.03 . 1 . . . . . . . . 6281 1 33 . 1 1 14 14 VAL CA C 13 66.600 0.12 . 1 . . . . . . . . 6281 1 34 . 1 1 15 15 VAL N N 15 122.300 0.15 . 1 . . . . . . . . 6281 1 35 . 1 1 15 15 VAL H H 1 8.950 0.03 . 1 . . . . . . . . 6281 1 36 . 1 1 15 15 VAL CA C 13 67.200 0.12 . 1 . . . . . . . . 6281 1 37 . 1 1 16 16 ASP N N 15 118.800 0.15 . 1 . . . . . . . . 6281 1 38 . 1 1 16 16 ASP H H 1 7.710 0.03 . 1 . . . . . . . . 6281 1 39 . 1 1 16 16 ASP CA C 13 57.800 0.12 . 1 . . . . . . . . 6281 1 40 . 1 1 17 17 ILE N N 15 119.900 0.15 . 1 . . . . . . . . 6281 1 41 . 1 1 17 17 ILE H H 1 7.860 0.03 . 1 . . . . . . . . 6281 1 42 . 1 1 17 17 ILE CA C 13 65.200 0.12 . 1 . . . . . . . . 6281 1 43 . 1 1 18 18 MET N N 15 117.000 0.15 . 1 . . . . . . . . 6281 1 44 . 1 1 18 18 MET H H 1 8.830 0.03 . 1 . . . . . . . . 6281 1 45 . 1 1 18 18 MET CA C 13 56.100 0.12 . 1 . . . . . . . . 6281 1 46 . 1 1 19 19 ARG N N 15 122.300 0.15 . 1 . . . . . . . . 6281 1 47 . 1 1 19 19 ARG H H 1 8.830 0.03 . 1 . . . . . . . . 6281 1 48 . 1 1 19 19 ARG CA C 13 60.700 0.12 . 1 . . . . . . . . 6281 1 49 . 1 1 20 20 VAL N N 15 118.700 0.15 . 1 . . . . . . . . 6281 1 50 . 1 1 20 20 VAL H H 1 7.160 0.03 . 1 . . . . . . . . 6281 1 51 . 1 1 20 20 VAL CA C 13 65.800 0.12 . 1 . . . . . . . . 6281 1 52 . 1 1 21 21 ASN N N 15 119.600 0.15 . 1 . . . . . . . . 6281 1 53 . 1 1 21 21 ASN H H 1 8.280 0.03 . 1 . . . . . . . . 6281 1 54 . 1 1 21 21 ASN CA C 13 55.700 0.12 . 1 . . . . . . . . 6281 1 55 . 1 1 22 22 VAL N N 15 121.600 0.15 . 1 . . . . . . . . 6281 1 56 . 1 1 22 22 VAL H H 1 8.700 0.03 . 1 . . . . . . . . 6281 1 57 . 1 1 22 22 VAL CA C 13 66.300 0.12 . 1 . . . . . . . . 6281 1 58 . 1 1 23 23 ASP N N 15 121.000 0.15 . 1 . . . . . . . . 6281 1 59 . 1 1 23 23 ASP H H 1 7.440 0.03 . 1 . . . . . . . . 6281 1 60 . 1 1 23 23 ASP CA C 13 58.100 0.12 . 1 . . . . . . . . 6281 1 61 . 1 1 24 24 LYS N N 15 117.500 0.15 . 1 . . . . . . . . 6281 1 62 . 1 1 24 24 LYS H H 1 8.560 0.03 . 1 . . . . . . . . 6281 1 63 . 1 1 24 24 LYS CA C 13 60.000 0.12 . 1 . . . . . . . . 6281 1 64 . 1 1 25 25 VAL N N 15 122.400 0.15 . 1 . . . . . . . . 6281 1 65 . 1 1 25 25 VAL H H 1 8.940 0.03 . 1 . . . . . . . . 6281 1 66 . 1 1 25 25 VAL CA C 13 64.400 0.12 . 1 . . . . . . . . 6281 1 67 . 1 1 26 26 LEU N N 15 127.100 0.15 . 1 . . . . . . . . 6281 1 68 . 1 1 26 26 LEU H H 1 8.470 0.03 . 1 . . . . . . . . 6281 1 69 . 1 1 26 26 LEU CA C 13 57.500 0.12 . 1 . . . . . . . . 6281 1 70 . 1 1 27 27 GLU N N 15 123.700 0.15 . 1 . . . . . . . . 6281 1 71 . 1 1 27 27 GLU H H 1 7.960 0.03 . 1 . . . . . . . . 6281 1 72 . 1 1 27 27 GLU CA C 13 59.800 0.12 . 1 . . . . . . . . 6281 1 73 . 1 1 28 28 ARG N N 15 122.000 0.15 . 1 . . . . . . . . 6281 1 74 . 1 1 28 28 ARG H H 1 8.190 0.03 . 1 . . . . . . . . 6281 1 75 . 1 1 28 28 ARG CA C 13 60.100 0.12 . 1 . . . . . . . . 6281 1 76 . 1 1 32 32 LEU N N 15 116.900 0.15 . 1 . . . . . . . . 6281 1 77 . 1 1 32 32 LEU H H 1 8.770 0.03 . 1 . . . . . . . . 6281 1 78 . 1 1 32 32 LEU CA C 13 57.500 0.12 . 1 . . . . . . . . 6281 1 79 . 1 1 33 33 SER N N 15 115.400 0.15 . 1 . . . . . . . . 6281 1 80 . 1 1 33 33 SER H H 1 8.030 0.03 . 1 . . . . . . . . 6281 1 81 . 1 1 33 33 SER CA C 13 61.400 0.12 . 1 . . . . . . . . 6281 1 82 . 1 1 34 34 GLU N N 15 121.800 0.15 . 1 . . . . . . . . 6281 1 83 . 1 1 34 34 GLU H H 1 7.770 0.03 . 1 . . . . . . . . 6281 1 84 . 1 1 34 34 GLU CA C 13 59.400 0.12 . 1 . . . . . . . . 6281 1 85 . 1 1 36 36 ASP N N 15 122.400 0.15 . 1 . . . . . . . . 6281 1 86 . 1 1 36 36 ASP H H 1 8.820 0.03 . 1 . . . . . . . . 6281 1 87 . 1 1 36 36 ASP CA C 13 56.000 0.12 . 1 . . . . . . . . 6281 1 88 . 1 1 37 37 ASP N N 15 118.900 0.15 . 1 . . . . . . . . 6281 1 89 . 1 1 37 37 ASP H H 1 7.050 0.03 . 1 . . . . . . . . 6281 1 90 . 1 1 37 37 ASP CA C 13 56.900 0.12 . 1 . . . . . . . . 6281 1 91 . 1 1 38 38 ARG N N 15 116.500 0.15 . 1 . . . . . . . . 6281 1 92 . 1 1 38 38 ARG H H 1 8.310 0.03 . 1 . . . . . . . . 6281 1 93 . 1 1 38 38 ARG CA C 13 58.900 0.12 . 1 . . . . . . . . 6281 1 94 . 1 1 39 39 ALA N N 15 121.000 0.15 . 1 . . . . . . . . 6281 1 95 . 1 1 39 39 ALA H H 1 9.670 0.03 . 1 . . . . . . . . 6281 1 96 . 1 1 39 39 ALA CA C 13 55.200 0.12 . 1 . . . . . . . . 6281 1 97 . 1 1 40 40 ASP N N 15 120.000 0.15 . 1 . . . . . . . . 6281 1 98 . 1 1 40 40 ASP H H 1 7.750 0.03 . 1 . . . . . . . . 6281 1 99 . 1 1 40 40 ASP CA C 13 57.600 0.12 . 1 . . . . . . . . 6281 1 100 . 1 1 41 41 ALA N N 15 121.500 0.15 . 1 . . . . . . . . 6281 1 101 . 1 1 41 41 ALA H H 1 8.320 0.03 . 1 . . . . . . . . 6281 1 102 . 1 1 41 41 ALA CA C 13 55.200 0.12 . 1 . . . . . . . . 6281 1 103 . 1 1 42 42 LEU N N 15 119.400 0.15 . 1 . . . . . . . . 6281 1 104 . 1 1 42 42 LEU H H 1 8.650 0.03 . 1 . . . . . . . . 6281 1 105 . 1 1 42 42 LEU CA C 13 58.200 0.12 . 1 . . . . . . . . 6281 1 106 . 1 1 43 43 GLN N N 15 117.300 0.15 . 1 . . . . . . . . 6281 1 107 . 1 1 43 43 GLN H H 1 8.060 0.03 . 1 . . . . . . . . 6281 1 108 . 1 1 43 43 GLN CA C 13 59.800 0.12 . 1 . . . . . . . . 6281 1 109 . 1 1 44 44 ALA N N 15 123.700 0.15 . 1 . . . . . . . . 6281 1 110 . 1 1 44 44 ALA H H 1 7.980 0.03 . 1 . . . . . . . . 6281 1 111 . 1 1 44 44 ALA CA C 13 55.100 0.12 . 1 . . . . . . . . 6281 1 112 . 1 1 45 45 GLY N N 15 107.200 0.15 . 1 . . . . . . . . 6281 1 113 . 1 1 45 45 GLY H H 1 8.540 0.03 . 1 . . . . . . . . 6281 1 114 . 1 1 45 45 GLY CA C 13 47.000 0.12 . 1 . . . . . . . . 6281 1 115 . 1 1 46 46 ALA N N 15 125.500 0.15 . 1 . . . . . . . . 6281 1 116 . 1 1 46 46 ALA H H 1 8.970 0.03 . 1 . . . . . . . . 6281 1 117 . 1 1 46 46 ALA CA C 13 55.300 0.12 . 1 . . . . . . . . 6281 1 118 . 1 1 47 47 SER N N 15 114.300 0.15 . 1 . . . . . . . . 6281 1 119 . 1 1 47 47 SER H H 1 8.410 0.03 . 1 . . . . . . . . 6281 1 120 . 1 1 47 47 SER CA C 13 60.700 0.12 . 1 . . . . . . . . 6281 1 121 . 1 1 48 48 GLN N N 15 120.800 0.15 . 1 . . . . . . . . 6281 1 122 . 1 1 48 48 GLN H H 1 7.580 0.03 . 1 . . . . . . . . 6281 1 123 . 1 1 48 48 GLN CA C 13 58.700 0.12 . 1 . . . . . . . . 6281 1 124 . 1 1 49 49 PHE N N 15 121.300 0.15 . 1 . . . . . . . . 6281 1 125 . 1 1 49 49 PHE H H 1 8.200 0.03 . 1 . . . . . . . . 6281 1 126 . 1 1 49 49 PHE CA C 13 59.200 0.12 . 1 . . . . . . . . 6281 1 127 . 1 1 50 50 GLU N N 15 120.400 0.15 . 1 . . . . . . . . 6281 1 128 . 1 1 50 50 GLU H H 1 8.450 0.03 . 1 . . . . . . . . 6281 1 129 . 1 1 50 50 GLU CA C 13 60.600 0.12 . 1 . . . . . . . . 6281 1 130 . 1 1 51 51 THR N N 15 115.500 0.15 . 1 . . . . . . . . 6281 1 131 . 1 1 51 51 THR H H 1 7.930 0.03 . 1 . . . . . . . . 6281 1 132 . 1 1 51 51 THR CA C 13 66.700 0.12 . 1 . . . . . . . . 6281 1 133 . 1 1 52 52 SER N N 15 119.500 0.15 . 1 . . . . . . . . 6281 1 134 . 1 1 52 52 SER H H 1 8.530 0.03 . 1 . . . . . . . . 6281 1 135 . 1 1 52 52 SER CA C 13 62.200 0.12 . 1 . . . . . . . . 6281 1 136 . 1 1 53 53 ALA N N 15 124.700 0.15 . 1 . . . . . . . . 6281 1 137 . 1 1 53 53 ALA H H 1 9.050 0.03 . 1 . . . . . . . . 6281 1 138 . 1 1 53 53 ALA CA C 13 55.300 0.12 . 1 . . . . . . . . 6281 1 139 . 1 1 54 54 ALA N N 15 119.600 0.15 . 1 . . . . . . . . 6281 1 140 . 1 1 54 54 ALA H H 1 8.030 0.03 . 1 . . . . . . . . 6281 1 141 . 1 1 54 54 ALA CA C 13 55.200 0.12 . 1 . . . . . . . . 6281 1 142 . 1 1 55 55 LYS N N 15 117.800 0.15 . 1 . . . . . . . . 6281 1 143 . 1 1 55 55 LYS H H 1 7.680 0.03 . 1 . . . . . . . . 6281 1 144 . 1 1 55 55 LYS CA C 13 59.400 0.12 . 1 . . . . . . . . 6281 1 145 . 1 1 56 56 LEU N N 15 121.800 0.15 . 1 . . . . . . . . 6281 1 146 . 1 1 56 56 LEU H H 1 8.280 0.03 . 1 . . . . . . . . 6281 1 147 . 1 1 56 56 LEU CA C 13 57.800 0.12 . 1 . . . . . . . . 6281 1 148 . 1 1 57 57 LYS N N 15 119.200 0.15 . 1 . . . . . . . . 6281 1 149 . 1 1 57 57 LYS H H 1 8.080 0.03 . 1 . . . . . . . . 6281 1 150 . 1 1 57 57 LYS CA C 13 59.100 0.12 . 1 . . . . . . . . 6281 1 151 . 1 1 58 58 ARG N N 15 116.000 0.15 . 1 . . . . . . . . 6281 1 152 . 1 1 58 58 ARG H H 1 7.420 0.03 . 1 . . . . . . . . 6281 1 153 . 1 1 58 58 ARG CA C 13 58.200 0.12 . 1 . . . . . . . . 6281 1 154 . 1 1 59 59 LYS N N 15 118.800 0.15 . 1 . . . . . . . . 6281 1 155 . 1 1 59 59 LYS H H 1 7.810 0.03 . 1 . . . . . . . . 6281 1 156 . 1 1 59 59 LYS CA C 13 58.400 0.12 . 1 . . . . . . . . 6281 1 157 . 1 1 61 61 TRP N N 15 119.500 0.15 . 1 . . . . . . . . 6281 1 158 . 1 1 61 61 TRP H H 1 7.820 0.03 . 1 . . . . . . . . 6281 1 159 . 1 1 61 61 TRP CA C 13 58.100 0.12 . 1 . . . . . . . . 6281 1 160 . 1 1 62 62 TRP N N 15 119.900 0.15 . 1 . . . . . . . . 6281 1 161 . 1 1 62 62 TRP H H 1 7.450 0.03 . 1 . . . . . . . . 6281 1 162 . 1 1 62 62 TRP CA C 13 57.600 0.12 . 1 . . . . . . . . 6281 1 163 . 1 1 63 63 LYS N N 15 120.700 0.15 . 1 . . . . . . . . 6281 1 164 . 1 1 63 63 LYS H H 1 7.520 0.03 . 1 . . . . . . . . 6281 1 165 . 1 1 63 63 LYS CA C 13 56.500 0.12 . 1 . . . . . . . . 6281 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 6281 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . . 2 $sample_2 . 6281 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 5 5 ILE N N 15 121.790 0.15 . 1 . . . . . . . . 6281 2 2 . 2 2 5 5 ILE H H 1 7.930 0.03 . 1 . . . . . . . . 6281 2 3 . 2 2 5 5 ILE CA C 13 64.100 0.12 . 1 . . . . . . . . 6281 2 4 . 2 2 6 6 GLU N N 15 122.750 0.15 . 1 . . . . . . . . 6281 2 5 . 2 2 6 6 GLU H H 1 8.720 0.03 . 1 . . . . . . . . 6281 2 6 . 2 2 6 6 GLU CA C 13 60.000 0.12 . 1 . . . . . . . . 6281 2 7 . 2 2 7 7 THR N N 15 117.900 0.15 . 1 . . . . . . . . 6281 2 8 . 2 2 7 7 THR H H 1 8.260 0.03 . 1 . . . . . . . . 6281 2 9 . 2 2 7 7 THR CA C 13 66.500 0.12 . 1 . . . . . . . . 6281 2 10 . 2 2 8 8 ARG N N 15 123.210 0.15 . 1 . . . . . . . . 6281 2 11 . 2 2 8 8 ARG H H 1 8.080 0.03 . 1 . . . . . . . . 6281 2 12 . 2 2 8 8 ARG CA C 13 59.400 0.12 . 1 . . . . . . . . 6281 2 13 . 2 2 9 9 HIS N N 15 119.330 0.15 . 1 . . . . . . . . 6281 2 14 . 2 2 9 9 HIS H H 1 8.400 0.03 . 1 . . . . . . . . 6281 2 15 . 2 2 9 9 HIS CA C 13 60.400 0.12 . 1 . . . . . . . . 6281 2 16 . 2 2 10 10 SER N N 15 113.740 0.15 . 1 . . . . . . . . 6281 2 17 . 2 2 10 10 SER H H 1 8.020 0.03 . 1 . . . . . . . . 6281 2 18 . 2 2 10 10 SER CA C 13 61.900 0.12 . 1 . . . . . . . . 6281 2 19 . 2 2 11 11 GLU N N 15 122.280 0.15 . 1 . . . . . . . . 6281 2 20 . 2 2 11 11 GLU H H 1 7.910 0.03 . 1 . . . . . . . . 6281 2 21 . 2 2 11 11 GLU CA C 13 59.600 0.12 . 1 . . . . . . . . 6281 2 22 . 2 2 12 12 ILE N N 15 125.220 0.15 . 1 . . . . . . . . 6281 2 23 . 2 2 12 12 ILE H H 1 8.540 0.03 . 1 . . . . . . . . 6281 2 24 . 2 2 12 12 ILE CA C 13 65.400 0.12 . 1 . . . . . . . . 6281 2 25 . 2 2 13 13 ILE N N 15 120.550 0.15 . 1 . . . . . . . . 6281 2 26 . 2 2 13 13 ILE H H 1 8.250 0.03 . 1 . . . . . . . . 6281 2 27 . 2 2 13 13 ILE CA C 13 62.700 0.12 . 1 . . . . . . . . 6281 2 28 . 2 2 14 14 LYS N N 15 121.590 0.15 . 1 . . . . . . . . 6281 2 29 . 2 2 14 14 LYS H H 1 7.650 0.03 . 1 . . . . . . . . 6281 2 30 . 2 2 14 14 LYS CA C 13 59.900 0.12 . 1 . . . . . . . . 6281 2 31 . 2 2 15 15 LEU N N 15 123.740 0.15 . 1 . . . . . . . . 6281 2 32 . 2 2 15 15 LEU H H 1 7.850 0.03 . 1 . . . . . . . . 6281 2 33 . 2 2 15 15 LEU CA C 13 57.900 0.12 . 1 . . . . . . . . 6281 2 34 . 2 2 16 16 GLU N N 15 122.980 0.15 . 1 . . . . . . . . 6281 2 35 . 2 2 16 16 GLU H H 1 9.000 0.03 . 1 . . . . . . . . 6281 2 36 . 2 2 16 16 GLU CA C 13 60.500 0.12 . 1 . . . . . . . . 6281 2 37 . 2 2 17 17 ASN N N 15 118.260 0.15 . 1 . . . . . . . . 6281 2 38 . 2 2 17 17 ASN H H 1 8.620 0.03 . 1 . . . . . . . . 6281 2 39 . 2 2 17 17 ASN CA C 13 56.700 0.12 . 1 . . . . . . . . 6281 2 40 . 2 2 18 18 SER N N 15 119.550 0.15 . 1 . . . . . . . . 6281 2 41 . 2 2 18 18 SER H H 1 8.290 0.03 . 1 . . . . . . . . 6281 2 42 . 2 2 18 18 SER CA C 13 62.700 0.12 . 1 . . . . . . . . 6281 2 43 . 2 2 19 19 ILE N N 15 124.390 0.15 . 1 . . . . . . . . 6281 2 44 . 2 2 19 19 ILE H H 1 8.650 0.03 . 1 . . . . . . . . 6281 2 45 . 2 2 19 19 ILE CA C 13 65.300 0.12 . 1 . . . . . . . . 6281 2 46 . 2 2 20 20 ARG N N 15 124.050 0.15 . 1 . . . . . . . . 6281 2 47 . 2 2 20 20 ARG H H 1 9.120 0.03 . 1 . . . . . . . . 6281 2 48 . 2 2 20 20 ARG CA C 13 60.600 0.12 . 1 . . . . . . . . 6281 2 49 . 2 2 22 22 LEU N N 15 119.880 0.15 . 1 . . . . . . . . 6281 2 50 . 2 2 22 22 LEU H H 1 8.060 0.03 . 1 . . . . . . . . 6281 2 51 . 2 2 22 22 LEU CA C 13 58.200 0.12 . 1 . . . . . . . . 6281 2 52 . 2 2 23 23 HIS N N 15 119.290 0.15 . 1 . . . . . . . . 6281 2 53 . 2 2 23 23 HIS H H 1 9.090 0.03 . 1 . . . . . . . . 6281 2 54 . 2 2 23 23 HIS CA C 13 58.400 0.12 . 1 . . . . . . . . 6281 2 55 . 2 2 24 24 ASP N N 15 123.560 0.15 . 1 . . . . . . . . 6281 2 56 . 2 2 24 24 ASP H H 1 8.800 0.03 . 1 . . . . . . . . 6281 2 57 . 2 2 24 24 ASP CA C 13 58.000 0.12 . 1 . . . . . . . . 6281 2 58 . 2 2 25 25 MET N N 15 119.960 0.15 . 1 . . . . . . . . 6281 2 59 . 2 2 25 25 MET H H 1 8.200 0.03 . 1 . . . . . . . . 6281 2 60 . 2 2 25 25 MET CA C 13 60.900 0.12 . 1 . . . . . . . . 6281 2 61 . 2 2 26 26 PHE N N 15 118.260 0.15 . 1 . . . . . . . . 6281 2 62 . 2 2 26 26 PHE H H 1 8.320 0.03 . 1 . . . . . . . . 6281 2 63 . 2 2 26 26 PHE CA C 13 63.300 0.12 . 1 . . . . . . . . 6281 2 64 . 2 2 27 27 MET N N 15 119.130 0.15 . 1 . . . . . . . . 6281 2 65 . 2 2 27 27 MET H H 1 8.580 0.03 . 1 . . . . . . . . 6281 2 66 . 2 2 27 27 MET CA C 13 57.000 0.12 . 1 . . . . . . . . 6281 2 67 . 2 2 28 28 ASP N N 15 122.210 0.15 . 1 . . . . . . . . 6281 2 68 . 2 2 28 28 ASP H H 1 8.610 0.03 . 1 . . . . . . . . 6281 2 69 . 2 2 28 28 ASP CA C 13 57.300 0.12 . 1 . . . . . . . . 6281 2 70 . 2 2 29 29 MET N N 15 120.160 0.15 . 1 . . . . . . . . 6281 2 71 . 2 2 29 29 MET H H 1 8.490 0.03 . 1 . . . . . . . . 6281 2 72 . 2 2 29 29 MET CA C 13 57.700 0.12 . 1 . . . . . . . . 6281 2 73 . 2 2 30 30 ALA N N 15 120.900 0.15 . 1 . . . . . . . . 6281 2 74 . 2 2 30 30 ALA H H 1 7.530 0.03 . 1 . . . . . . . . 6281 2 75 . 2 2 30 30 ALA CA C 13 55.400 0.12 . 1 . . . . . . . . 6281 2 76 . 2 2 31 31 MET N N 15 119.850 0.15 . 1 . . . . . . . . 6281 2 77 . 2 2 31 31 MET H H 1 7.910 0.03 . 1 . . . . . . . . 6281 2 78 . 2 2 31 31 MET CA C 13 58.900 0.12 . 1 . . . . . . . . 6281 2 79 . 2 2 32 32 LEU N N 15 123.860 0.15 . 1 . . . . . . . . 6281 2 80 . 2 2 32 32 LEU H H 1 8.850 0.03 . 1 . . . . . . . . 6281 2 81 . 2 2 32 32 LEU CA C 13 58.500 0.12 . 1 . . . . . . . . 6281 2 82 . 2 2 33 33 VAL N N 15 120.840 0.15 . 1 . . . . . . . . 6281 2 83 . 2 2 33 33 VAL H H 1 8.610 0.03 . 1 . . . . . . . . 6281 2 84 . 2 2 33 33 VAL CA C 13 67.700 0.12 . 1 . . . . . . . . 6281 2 85 . 2 2 37 37 GLY N N 15 109.260 0.15 . 1 . . . . . . . . 6281 2 86 . 2 2 37 37 GLY H H 1 8.120 0.03 . 1 . . . . . . . . 6281 2 87 . 2 2 37 37 GLY CA C 13 47.600 0.12 . 1 . . . . . . . . 6281 2 88 . 2 2 38 38 GLU N N 15 120.790 0.15 . 1 . . . . . . . . 6281 2 89 . 2 2 38 38 GLU H H 1 7.390 0.03 . 1 . . . . . . . . 6281 2 90 . 2 2 38 38 GLU CA C 13 59.400 0.12 . 1 . . . . . . . . 6281 2 91 . 2 2 39 39 MET N N 15 116.660 0.15 . 1 . . . . . . . . 6281 2 92 . 2 2 39 39 MET H H 1 6.980 0.03 . 1 . . . . . . . . 6281 2 93 . 2 2 39 39 MET CA C 13 59.600 0.12 . 1 . . . . . . . . 6281 2 94 . 2 2 41 41 ASP N N 15 120.440 0.15 . 1 . . . . . . . . 6281 2 95 . 2 2 41 41 ASP H H 1 8.500 0.03 . 1 . . . . . . . . 6281 2 96 . 2 2 41 41 ASP CA C 13 57.900 0.12 . 1 . . . . . . . . 6281 2 97 . 2 2 42 42 ARG N N 15 121.660 0.15 . 1 . . . . . . . . 6281 2 98 . 2 2 42 42 ARG H H 1 7.190 0.03 . 1 . . . . . . . . 6281 2 99 . 2 2 42 42 ARG CA C 13 59.900 0.12 . 1 . . . . . . . . 6281 2 100 . 2 2 43 43 ILE N N 15 122.040 0.15 . 1 . . . . . . . . 6281 2 101 . 2 2 43 43 ILE H H 1 8.730 0.03 . 1 . . . . . . . . 6281 2 102 . 2 2 43 43 ILE CA C 13 65.100 0.12 . 1 . . . . . . . . 6281 2 103 . 2 2 44 44 GLU N N 15 119.920 0.15 . 1 . . . . . . . . 6281 2 104 . 2 2 44 44 GLU H H 1 9.060 0.03 . 1 . . . . . . . . 6281 2 105 . 2 2 44 44 GLU CA C 13 60.000 0.12 . 1 . . . . . . . . 6281 2 106 . 2 2 45 45 TYR N N 15 120.420 0.15 . 1 . . . . . . . . 6281 2 107 . 2 2 45 45 TYR H H 1 7.930 0.03 . 1 . . . . . . . . 6281 2 108 . 2 2 45 45 TYR CA C 13 60.900 0.12 . 1 . . . . . . . . 6281 2 109 . 2 2 46 46 ASN N N 15 121.260 0.15 . 1 . . . . . . . . 6281 2 110 . 2 2 46 46 ASN H H 1 9.000 0.03 . 1 . . . . . . . . 6281 2 111 . 2 2 46 46 ASN CA C 13 56.400 0.12 . 1 . . . . . . . . 6281 2 112 . 2 2 47 47 VAL N N 15 123.080 0.15 . 1 . . . . . . . . 6281 2 113 . 2 2 47 47 VAL H H 1 9.200 0.03 . 1 . . . . . . . . 6281 2 114 . 2 2 47 47 VAL CA C 13 67.800 0.12 . 1 . . . . . . . . 6281 2 115 . 2 2 48 48 GLU N N 15 120.670 0.15 . 1 . . . . . . . . 6281 2 116 . 2 2 48 48 GLU H H 1 8.570 0.03 . 1 . . . . . . . . 6281 2 117 . 2 2 48 48 GLU CA C 13 60.100 0.12 . 1 . . . . . . . . 6281 2 118 . 2 2 49 49 HIS N N 15 116.490 0.15 . 1 . . . . . . . . 6281 2 119 . 2 2 49 49 HIS H H 1 7.820 0.03 . 1 . . . . . . . . 6281 2 120 . 2 2 49 49 HIS CA C 13 59.300 0.12 . 1 . . . . . . . . 6281 2 121 . 2 2 50 50 ALA N N 15 121.980 0.15 . 1 . . . . . . . . 6281 2 122 . 2 2 50 50 ALA H H 1 8.450 0.03 . 1 . . . . . . . . 6281 2 123 . 2 2 50 50 ALA CA C 13 56.100 0.12 . 1 . . . . . . . . 6281 2 124 . 2 2 51 51 VAL N N 15 118.160 0.15 . 1 . . . . . . . . 6281 2 125 . 2 2 51 51 VAL H H 1 8.680 0.03 . 1 . . . . . . . . 6281 2 126 . 2 2 51 51 VAL CA C 13 65.900 0.12 . 1 . . . . . . . . 6281 2 127 . 2 2 52 52 ASP N N 15 119.720 0.15 . 1 . . . . . . . . 6281 2 128 . 2 2 52 52 ASP H H 1 7.210 0.03 . 1 . . . . . . . . 6281 2 129 . 2 2 52 52 ASP CA C 13 57.300 0.12 . 1 . . . . . . . . 6281 2 130 . 2 2 53 53 TYR N N 15 118.460 0.15 . 1 . . . . . . . . 6281 2 131 . 2 2 53 53 TYR H H 1 8.430 0.03 . 1 . . . . . . . . 6281 2 132 . 2 2 53 53 TYR CA C 13 60.100 0.12 . 1 . . . . . . . . 6281 2 133 . 2 2 56 56 ARG N N 15 119.960 0.15 . 1 . . . . . . . . 6281 2 134 . 2 2 56 56 ARG H H 1 8.180 0.03 . 1 . . . . . . . . 6281 2 135 . 2 2 56 56 ARG CA C 13 59.800 0.12 . 1 . . . . . . . . 6281 2 136 . 2 2 57 57 ALA N N 15 123.370 0.15 . 1 . . . . . . . . 6281 2 137 . 2 2 57 57 ALA H H 1 8.240 0.03 . 1 . . . . . . . . 6281 2 138 . 2 2 57 57 ALA CA C 13 54.700 0.12 . 1 . . . . . . . . 6281 2 139 . 2 2 63 63 LYS N N 15 112.360 0.15 . 1 . . . . . . . . 6281 2 140 . 2 2 63 63 LYS H H 1 7.850 0.03 . 1 . . . . . . . . 6281 2 141 . 2 2 63 63 LYS CA C 13 58.000 0.12 . 1 . . . . . . . . 6281 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_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 6281 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 6281 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 . 5 5 2 2 ASP N N 15 118.900 0.15 . 1 . . . . . . . . 6281 3 2 . 5 5 2 2 ASP H H 1 8.310 0.03 . 1 . . . . . . . . 6281 3 3 . 5 5 2 2 ASP CA C 13 55.200 0.12 . 1 . . . . . . . . 6281 3 4 . 5 5 3 3 ALA N N 15 123.400 0.15 . 1 . . . . . . . . 6281 3 5 . 5 5 3 3 ALA H H 1 7.940 0.03 . 1 . . . . . . . . 6281 3 6 . 5 5 3 3 ALA CA C 13 54.400 0.12 . 1 . . . . . . . . 6281 3 7 . 5 5 4 4 ALA N N 15 121.000 0.15 . 1 . . . . . . . . 6281 3 8 . 5 5 4 4 ALA H H 1 8.230 0.03 . 1 . . . . . . . . 6281 3 9 . 5 5 4 4 ALA CA C 13 54.200 0.12 . 1 . . . . . . . . 6281 3 10 . 5 5 5 5 LYS N N 15 119.900 0.15 . 1 . . . . . . . . 6281 3 11 . 5 5 5 5 LYS H H 1 7.890 0.03 . 1 . . . . . . . . 6281 3 12 . 5 5 5 5 LYS CA C 13 57.900 0.12 . 1 . . . . . . . . 6281 3 13 . 5 5 6 6 LYS N N 15 119.400 0.15 . 1 . . . . . . . . 6281 3 14 . 5 5 6 6 LYS H H 1 8.010 0.03 . 1 . . . . . . . . 6281 3 15 . 5 5 6 6 LYS CA C 13 58.200 0.12 . 1 . . . . . . . . 6281 3 16 . 5 5 10 10 ARG N N 15 121.800 0.15 . 1 . . . . . . . . 6281 3 17 . 5 5 10 10 ARG H H 1 8.140 0.03 . 1 . . . . . . . . 6281 3 18 . 5 5 10 10 ARG CA C 13 58.900 0.12 . 1 . . . . . . . . 6281 3 19 . 5 5 11 11 GLN N N 15 118.100 0.15 . 1 . . . . . . . . 6281 3 20 . 5 5 11 11 GLN H H 1 8.390 0.03 . 1 . . . . . . . . 6281 3 21 . 5 5 11 11 GLN CA C 13 58.500 0.12 . 1 . . . . . . . . 6281 3 22 . 5 5 12 12 GLU CA C 13 58.600 0.12 . 1 . . . . . . . . 6281 3 23 . 5 5 13 13 ALA N N 15 122.400 0.15 . 1 . . . . . . . . 6281 3 24 . 5 5 13 13 ALA H H 1 8.010 0.03 . 1 . . . . . . . . 6281 3 25 . 5 5 13 13 ALA CA C 13 54.800 0.12 . 1 . . . . . . . . 6281 3 26 . 5 5 14 14 LEU N N 15 120.200 0.15 . 1 . . . . . . . . 6281 3 27 . 5 5 14 14 LEU H H 1 8.070 0.03 . 1 . . . . . . . . 6281 3 28 . 5 5 14 14 LEU CA C 13 57.700 0.12 . 1 . . . . . . . . 6281 3 29 . 5 5 15 15 ARG N N 15 121.200 0.15 . 1 . . . . . . . . 6281 3 30 . 5 5 15 15 ARG H H 1 8.100 0.03 . 1 . . . . . . . . 6281 3 31 . 5 5 15 15 ARG CA C 13 58.400 0.12 . 1 . . . . . . . . 6281 3 32 . 5 5 16 16 GLN N N 15 119.400 0.15 . 1 . . . . . . . . 6281 3 33 . 5 5 16 16 GLN H H 1 8.380 0.03 . 1 . . . . . . . . 6281 3 34 . 5 5 16 16 GLN CA C 13 58.800 0.12 . 1 . . . . . . . . 6281 3 35 . 5 5 17 17 ALA N N 15 121.600 0.15 . 1 . . . . . . . . 6281 3 36 . 5 5 17 17 ALA H H 1 8.070 0.03 . 1 . . . . . . . . 6281 3 37 . 5 5 17 17 ALA CA C 13 54.800 0.12 . 1 . . . . . . . . 6281 3 38 . 5 5 18 18 GLU N N 15 120.400 0.15 . 1 . . . . . . . . 6281 3 39 . 5 5 18 18 GLU H H 1 7.950 0.03 . 1 . . . . . . . . 6281 3 40 . 5 5 18 18 GLU CA C 13 59.400 0.12 . 1 . . . . . . . . 6281 3 41 . 5 5 19 19 GLU N N 15 119.100 0.15 . 1 . . . . . . . . 6281 3 42 . 5 5 19 19 GLU H H 1 7.770 0.03 . 1 . . . . . . . . 6281 3 43 . 5 5 19 19 GLU CA C 13 59.200 0.12 . 1 . . . . . . . . 6281 3 44 . 5 5 20 20 GLU N N 15 121.300 0.15 . 1 . . . . . . . . 6281 3 45 . 5 5 20 20 GLU H H 1 8.670 0.03 . 1 . . . . . . . . 6281 3 46 . 5 5 20 20 GLU CA C 13 57.800 0.12 . 1 . . . . . . . . 6281 3 47 . 5 5 22 22 LYS CA C 13 58.000 0.12 . 1 . . . . . . . . 6281 3 48 . 5 5 23 23 ALA N N 15 121.500 0.15 . 1 . . . . . . . . 6281 3 49 . 5 5 23 23 ALA H H 1 8.010 0.03 . 1 . . . . . . . . 6281 3 50 . 5 5 23 23 ALA CA C 13 55.000 0.12 . 1 . . . . . . . . 6281 3 51 . 5 5 24 24 LYS N N 15 119.600 0.15 . 1 . . . . . . . . 6281 3 52 . 5 5 24 24 LYS H H 1 7.800 0.03 . 1 . . . . . . . . 6281 3 53 . 5 5 24 24 LYS CA C 13 59.300 0.12 . 1 . . . . . . . . 6281 3 54 . 5 5 25 25 TYR N N 15 118.700 0.15 . 1 . . . . . . . . 6281 3 55 . 5 5 25 25 TYR H H 1 7.930 0.03 . 1 . . . . . . . . 6281 3 56 . 5 5 25 25 TYR CA C 13 63.100 0.12 . 1 . . . . . . . . 6281 3 57 . 5 5 26 26 ALA N N 15 123.200 0.15 . 1 . . . . . . . . 6281 3 58 . 5 5 26 26 ALA H H 1 8.600 0.03 . 1 . . . . . . . . 6281 3 59 . 5 5 26 26 ALA CA C 13 55.100 0.12 . 1 . . . . . . . . 6281 3 60 . 5 5 27 27 LYS N N 15 119.600 0.15 . 1 . . . . . . . . 6281 3 61 . 5 5 27 27 LYS H H 1 7.800 0.03 . 1 . . . . . . . . 6281 3 62 . 5 5 27 27 LYS CA C 13 59.300 0.12 . 1 . . . . . . . . 6281 3 63 . 5 5 28 28 MET N N 15 122.900 0.15 . 1 . . . . . . . . 6281 3 64 . 5 5 28 28 MET H H 1 8.160 0.03 . 1 . . . . . . . . 6281 3 65 . 5 5 28 28 MET CA C 13 59.700 0.12 . 1 . . . . . . . . 6281 3 66 . 5 5 29 29 GLU N N 15 118.400 0.15 . 1 . . . . . . . . 6281 3 67 . 5 5 29 29 GLU H H 1 8.550 0.03 . 1 . . . . . . . . 6281 3 68 . 5 5 29 29 GLU CA C 13 59.500 0.12 . 1 . . . . . . . . 6281 3 69 . 5 5 30 30 ALA N N 15 121.600 0.15 . 1 . . . . . . . . 6281 3 70 . 5 5 30 30 ALA H H 1 8.010 0.03 . 1 . . . . . . . . 6281 3 71 . 5 5 30 30 ALA CA C 13 54.800 0.12 . 1 . . . . . . . . 6281 3 72 . 5 5 31 31 GLU N N 15 117.300 0.15 . 1 . . . . . . . . 6281 3 73 . 5 5 31 31 GLU H H 1 7.800 0.03 . 1 . . . . . . . . 6281 3 74 . 5 5 31 31 GLU CA C 13 59.200 0.12 . 1 . . . . . . . . 6281 3 75 . 5 5 32 32 ARG N N 15 120.500 0.15 . 1 . . . . . . . . 6281 3 76 . 5 5 32 32 ARG H H 1 8.370 0.03 . 1 . . . . . . . . 6281 3 77 . 5 5 32 32 ARG CA C 13 60.100 0.12 . 1 . . . . . . . . 6281 3 78 . 5 5 33 33 GLU N N 15 120.300 0.15 . 1 . . . . . . . . 6281 3 79 . 5 5 33 33 GLU H H 1 8.940 0.03 . 1 . . . . . . . . 6281 3 80 . 5 5 33 33 GLU CA C 13 58.900 0.12 . 1 . . . . . . . . 6281 3 81 . 5 5 34 34 VAL N N 15 119.500 0.15 . 1 . . . . . . . . 6281 3 82 . 5 5 34 34 VAL H H 1 7.440 0.03 . 1 . . . . . . . . 6281 3 83 . 5 5 34 34 VAL CA C 13 66.500 0.12 . 1 . . . . . . . . 6281 3 84 . 5 5 35 35 MET N N 15 121.700 0.15 . 1 . . . . . . . . 6281 3 85 . 5 5 35 35 MET H H 1 7.180 0.03 . 1 . . . . . . . . 6281 3 86 . 5 5 35 35 MET CA C 13 58.700 0.12 . 1 . . . . . . . . 6281 3 87 . 5 5 36 36 ARG N N 15 119.600 0.15 . 1 . . . . . . . . 6281 3 88 . 5 5 36 36 ARG H H 1 9.020 0.03 . 1 . . . . . . . . 6281 3 89 . 5 5 36 36 ARG CA C 13 59.800 0.12 . 1 . . . . . . . . 6281 3 90 . 5 5 37 37 GLN N N 15 118.600 0.15 . 1 . . . . . . . . 6281 3 91 . 5 5 37 37 GLN H H 1 8.850 0.03 . 1 . . . . . . . . 6281 3 92 . 5 5 37 37 GLN CA C 13 58.100 0.12 . 1 . . . . . . . . 6281 3 93 . 5 5 38 38 GLY N N 15 106.200 0.15 . 1 . . . . . . . . 6281 3 94 . 5 5 38 38 GLY H H 1 7.930 0.03 . 1 . . . . . . . . 6281 3 95 . 5 5 38 38 GLY CA C 13 47.200 0.12 . 1 . . . . . . . . 6281 3 96 . 5 5 39 39 ILE N N 15 122.800 0.15 . 1 . . . . . . . . 6281 3 97 . 5 5 39 39 ILE H H 1 7.510 0.03 . 1 . . . . . . . . 6281 3 98 . 5 5 39 39 ILE CA C 13 62.600 0.12 . 1 . . . . . . . . 6281 3 99 . 5 5 40 40 ARG N N 15 118.400 0.15 . 1 . . . . . . . . 6281 3 100 . 5 5 40 40 ARG H H 1 8.440 0.03 . 1 . . . . . . . . 6281 3 101 . 5 5 40 40 ARG CA C 13 61.200 0.12 . 1 . . . . . . . . 6281 3 102 . 5 5 41 41 ASP N N 15 117.400 0.15 . 1 . . . . . . . . 6281 3 103 . 5 5 41 41 ASP H H 1 8.710 0.03 . 1 . . . . . . . . 6281 3 104 . 5 5 41 41 ASP CA C 13 56.800 0.12 . 1 . . . . . . . . 6281 3 105 . 5 5 42 42 LYS N N 15 121.000 0.15 . 1 . . . . . . . . 6281 3 106 . 5 5 42 42 LYS H H 1 7.630 0.03 . 1 . . . . . . . . 6281 3 107 . 5 5 42 42 LYS CA C 13 59.300 0.12 . 1 . . . . . . . . 6281 3 108 . 5 5 43 43 TYR N N 15 112.300 0.15 . 1 . . . . . . . . 6281 3 109 . 5 5 43 43 TYR H H 1 7.060 0.03 . 1 . . . . . . . . 6281 3 110 . 5 5 43 43 TYR CA C 13 57.100 0.12 . 1 . . . . . . . . 6281 3 111 . 5 5 44 44 GLY N N 15 110.600 0.15 . 1 . . . . . . . . 6281 3 112 . 5 5 44 44 GLY H H 1 7.850 0.03 . 1 . . . . . . . . 6281 3 113 . 5 5 44 44 GLY CA C 13 47.200 0.12 . 1 . . . . . . . . 6281 3 114 . 5 5 45 45 ILE N N 15 120.700 0.15 . 1 . . . . . . . . 6281 3 115 . 5 5 45 45 ILE H H 1 8.370 0.03 . 1 . . . . . . . . 6281 3 116 . 5 5 45 45 ILE CA C 13 60.700 0.12 . 1 . . . . . . . . 6281 3 117 . 5 5 46 46 LYS N N 15 127.100 0.15 . 1 . . . . . . . . 6281 3 118 . 5 5 46 46 LYS H H 1 8.470 0.03 . 1 . . . . . . . . 6281 3 119 . 5 5 46 46 LYS CA C 13 55.500 0.12 . 1 . . . . . . . . 6281 3 120 . 5 5 47 47 LYS N N 15 123.900 0.15 . 1 . . . . . . . . 6281 3 121 . 5 5 47 47 LYS H H 1 8.640 0.03 . 1 . . . . . . . . 6281 3 122 . 5 5 47 47 LYS CA C 13 56.600 0.12 . 1 . . . . . . . . 6281 3 123 . 5 5 48 48 LYS N N 15 125.200 0.15 . 1 . . . . . . . . 6281 3 124 . 5 5 48 48 LYS H H 1 8.760 0.03 . 1 . . . . . . . . 6281 3 125 . 5 5 48 48 LYS CA C 13 57.500 0.12 . 1 . . . . . . . . 6281 3 126 . 5 5 49 49 GLU N N 15 121.300 0.15 . 1 . . . . . . . . 6281 3 127 . 5 5 49 49 GLU H H 1 8.680 0.03 . 1 . . . . . . . . 6281 3 128 . 5 5 49 49 GLU CA C 13 56.800 0.12 . 1 . . . . . . . . 6281 3 129 . 5 5 50 50 GLU N N 15 121.600 0.15 . 1 . . . . . . . . 6281 3 130 . 5 5 50 50 GLU H H 1 8.270 0.03 . 1 . . . . . . . . 6281 3 131 . 5 5 50 50 GLU CA C 13 56.500 0.12 . 1 . . . . . . . . 6281 3 132 . 5 5 51 51 ARG N N 15 121.300 0.15 . 1 . . . . . . . . 6281 3 133 . 5 5 51 51 ARG H H 1 8.230 0.03 . 1 . . . . . . . . 6281 3 134 . 5 5 51 51 ARG CA C 13 56.300 0.12 . 1 . . . . . . . . 6281 3 135 . 5 5 52 52 GLU N N 15 121.600 0.15 . 1 . . . . . . . . 6281 3 136 . 5 5 52 52 GLU H H 1 8.430 0.03 . 1 . . . . . . . . 6281 3 137 . 5 5 52 52 GLU CA C 13 56.600 0.12 . 1 . . . . . . . . 6281 3 138 . 5 5 53 53 ALA N N 15 124.400 0.15 . 1 . . . . . . . . 6281 3 139 . 5 5 53 53 ALA H H 1 8.240 0.03 . 1 . . . . . . . . 6281 3 140 . 5 5 53 53 ALA CA C 13 52.600 0.12 . 1 . . . . . . . . 6281 3 141 . 5 5 54 54 GLU N N 15 119.600 0.15 . 1 . . . . . . . . 6281 3 142 . 5 5 54 54 GLU H H 1 8.270 0.03 . 1 . . . . . . . . 6281 3 143 . 5 5 54 54 GLU CA C 13 56.400 0.12 . 1 . . . . . . . . 6281 3 144 . 5 5 55 55 ALA N N 15 125.300 0.15 . 1 . . . . . . . . 6281 3 145 . 5 5 55 55 ALA H H 1 8.200 0.03 . 1 . . . . . . . . 6281 3 146 . 5 5 55 55 ALA CA C 13 52.400 0.12 . 1 . . . . . . . . 6281 3 147 . 5 5 56 56 GLN N N 15 124.800 0.15 . 1 . . . . . . . . 6281 3 148 . 5 5 56 56 GLN H H 1 7.920 0.03 . 1 . . . . . . . . 6281 3 149 . 5 5 56 56 GLN CA C 13 57.200 0.12 . 1 . . . . . . . . 6281 3 stop_ save_