################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53442 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK Site1 RNA bound Hexim1 BR-L-AR backbone and sidechain assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53442 1 2 '3D CBCA(CO)NH' . . . 53442 1 3 '3D HNCA' . . . 53442 1 4 '3D HNCACB' . . . 53442 1 5 '3D C(CO)NH' . . . 53442 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 53442 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLN CA C 13 56.118 0.00 . . . . . . . 143 GLN CA . 53442 1 2 . 1 . 1 3 3 GLN CG C 13 33.904 0.00 . . . . . . . 143 GLN CG . 53442 1 3 . 1 . 1 4 4 GLN H H 1 8.438 0.04 . . . . . . . 144 GLN HN . 53442 1 4 . 1 . 1 4 4 GLN CA C 13 56.175 0.09 . . . . . . . 144 GLN CA . 53442 1 5 . 1 . 1 4 4 GLN CB C 13 29.376 0.03 . . . . . . . 144 GLN CB . 53442 1 6 . 1 . 1 4 4 GLN CG C 13 33.891 0.00 . . . . . . . 144 GLN CG . 53442 1 7 . 1 . 1 4 4 GLN N N 15 121.705 0.19 . . . . . . . 144 GLN N . 53442 1 8 . 1 . 1 5 5 GLN H H 1 8.503 0.01 . . . . . . . 145 GLN HN . 53442 1 9 . 1 . 1 5 5 GLN CA C 13 56.151 0.07 . . . . . . . 145 GLN CA . 53442 1 10 . 1 . 1 5 5 GLN CB C 13 29.330 0.00 . . . . . . . 145 GLN CB . 53442 1 11 . 1 . 1 5 5 GLN N N 15 121.568 0.24 . . . . . . . 145 GLN N . 53442 1 12 . 1 . 1 6 6 ARG H H 1 8.367 0.01 . . . . . . . 146 ARG HN . 53442 1 13 . 1 . 1 6 6 ARG CA C 13 56.369 0.00 . . . . . . . 146 ARG CA . 53442 1 14 . 1 . 1 6 6 ARG CB C 13 30.993 0.09 . . . . . . . 146 ARG CB . 53442 1 15 . 1 . 1 6 6 ARG N N 15 122.494 0.16 . . . . . . . 146 ARG N . 53442 1 16 . 1 . 1 7 7 GLN H H 1 8.461 0.02 . . . . . . . 147 GLN HN . 53442 1 17 . 1 . 1 7 7 GLN CA C 13 55.866 0.03 . . . . . . . 147 GLN CA . 53442 1 18 . 1 . 1 7 7 GLN CB C 13 29.274 0.06 . . . . . . . 147 GLN CB . 53442 1 19 . 1 . 1 7 7 GLN CG C 13 33.851 0.00 . . . . . . . 147 GLN CG . 53442 1 20 . 1 . 1 7 7 GLN N N 15 121.813 0.22 . . . . . . . 147 GLN N . 53442 1 21 . 1 . 1 8 8 LEU H H 1 8.296 0.02 . . . . . . . 148 LEU HN . 53442 1 22 . 1 . 1 8 8 LEU CA C 13 55.557 0.10 . . . . . . . 148 LEU CA . 53442 1 23 . 1 . 1 8 8 LEU CB C 13 42.417 0.04 . . . . . . . 148 LEU CB . 53442 1 24 . 1 . 1 8 8 LEU CD1 C 13 24.873 0.00 . . . . . . . 148 LEU CD# . 53442 1 25 . 1 . 1 8 8 LEU CD2 C 13 24.873 0.00 . . . . . . . 148 LEU CD# . 53442 1 26 . 1 . 1 8 8 LEU N N 15 123.739 0.28 . . . . . . . 148 LEU N . 53442 1 27 . 1 . 1 9 9 GLY H H 1 8.415 0.01 . . . . . . . 149 GLY HN . 53442 1 28 . 1 . 1 9 9 GLY CA C 13 45.326 0.08 . . . . . . . 149 GLY CA . 53442 1 29 . 1 . 1 9 9 GLY N N 15 109.859 0.12 . . . . . . . 149 GLY N . 53442 1 30 . 1 . 1 10 10 LYS H H 1 8.080 0.03 . . . . . . . 150 LYS HN . 53442 1 31 . 1 . 1 10 10 LYS CA C 13 56.132 0.00 . . . . . . . 150 LYS CA . 53442 1 32 . 1 . 1 10 10 LYS CB C 13 33.353 0.00 . . . . . . . 150 LYS CB . 53442 1 33 . 1 . 1 10 10 LYS N N 15 121.128 0.14 . . . . . . . 150 LYS N . 53442 1 34 . 1 . 1 11 11 LYS H H 1 8.488 0.00 . . . . . . . 151 LYS HN . 53442 1 35 . 1 . 1 11 11 LYS CB C 13 33.335 0.00 . . . . . . . 151 LYS CB . 53442 1 36 . 1 . 1 11 11 LYS N N 15 120.635 0.00 . . . . . . . 151 LYS N . 53442 1 37 . 1 . 1 12 12 LYS H H 1 8.413 0.02 . . . . . . . 152 LYS HN . 53442 1 38 . 1 . 1 12 12 LYS CA C 13 56.243 0.03 . . . . . . . 152 LYS CA . 53442 1 39 . 1 . 1 12 12 LYS CB C 13 33.275 0.00 . . . . . . . 152 LYS CB . 53442 1 40 . 1 . 1 12 12 LYS N N 15 123.617 0.51 . . . . . . . 152 LYS N . 53442 1 41 . 1 . 1 14 14 ARG H H 1 8.538 0.00 . . . . . . . 154 ARG HN . 53442 1 42 . 1 . 1 14 14 ARG N N 15 123.379 0.00 . . . . . . . 154 ARG N . 53442 1 43 . 1 . 1 15 15 ARG H H 1 8.550 0.00 . . . . . . . 155 ARG HN . 53442 1 44 . 1 . 1 15 15 ARG N N 15 123.295 0.00 . . . . . . . 155 ARG N . 53442 1 45 . 1 . 1 16 16 ARG H H 1 8.521 0.00 . . . . . . . 156 ARG HN . 53442 1 46 . 1 . 1 16 16 ARG N N 15 124.139 0.00 . . . . . . . 156 ARG N . 53442 1 47 . 1 . 1 18 18 SER H H 1 8.522 0.03 . . . . . . . 158 SER HN . 53442 1 48 . 1 . 1 18 18 SER N N 15 117.070 0.24 . . . . . . . 158 SER N . 53442 1 49 . 1 . 1 19 19 LYS H H 1 8.470 0.00 . . . . . . . 159 LYS HN . 53442 1 50 . 1 . 1 19 19 LYS N N 15 123.683 0.00 . . . . . . . 159 LYS N . 53442 1 51 . 1 . 1 20 20 LYS H H 1 8.306 0.00 . . . . . . . 160 LYS HN . 53442 1 52 . 1 . 1 20 20 LYS N N 15 122.942 0.00 . . . . . . . 160 LYS N . 53442 1 53 . 1 . 1 21 21 LYS H H 1 8.291 0.00 . . . . . . . 161 LYS HN . 53442 1 54 . 1 . 1 21 21 LYS N N 15 122.240 0.00 . . . . . . . 161 LYS N . 53442 1 55 . 1 . 1 22 22 ARG H H 1 8.348 0.00 . . . . . . . 162 ARG HN . 53442 1 56 . 1 . 1 22 22 ARG N N 15 122.753 0.00 . . . . . . . 162 ARG N . 53442 1 57 . 1 . 1 24 24 TRP H H 1 8.240 0.00 . . . . . . . 164 TRP HN . 53442 1 58 . 1 . 1 24 24 TRP N N 15 123.228 0.00 . . . . . . . 164 TRP N . 53442 1 59 . 1 . 1 25 25 LYS H H 1 7.763 0.08 . . . . . . . 165 LYS HN . 53442 1 60 . 1 . 1 25 25 LYS CA C 13 54.121 0.00 . . . . . . . 165 LYS CA . 53442 1 61 . 1 . 1 25 25 LYS N N 15 124.669 0.04 . . . . . . . 165 LYS N . 53442 1 62 . 1 . 1 27 27 TYR H H 1 8.065 0.00 . . . . . . . 167 TYR HN . 53442 1 63 . 1 . 1 27 27 TYR N N 15 120.378 0.00 . . . . . . . 167 TYR N . 53442 1 64 . 1 . 1 28 28 TYR H H 1 7.628 0.00 . . . . . . . 168 TYR HN . 53442 1 65 . 1 . 1 28 28 TYR CA C 13 57.994 0.08 . . . . . . . 168 TYR CA . 53442 1 66 . 1 . 1 28 28 TYR CB C 13 37.729 0.00 . . . . . . . 168 TYR CB . 53442 1 67 . 1 . 1 28 28 TYR N N 15 116.122 0.00 . . . . . . . 168 TYR N . 53442 1 68 . 1 . 1 29 29 LYS H H 1 7.581 0.04 . . . . . . . 169 LYS HN . 53442 1 69 . 1 . 1 29 29 LYS CA C 13 55.858 0.03 . . . . . . . 169 LYS CA . 53442 1 70 . 1 . 1 29 29 LYS CB C 13 33.094 0.00 . . . . . . . 169 LYS CB . 53442 1 71 . 1 . 1 29 29 LYS N N 15 120.850 0.18 . . . . . . . 169 LYS N . 53442 1 72 . 1 . 1 30 30 LEU H H 1 7.507 0.04 . . . . . . . 170 LEU HN . 53442 1 73 . 1 . 1 30 30 LEU CA C 13 54.961 0.02 . . . . . . . 170 LEU CA . 53442 1 74 . 1 . 1 30 30 LEU CB C 13 42.058 0.00 . . . . . . . 170 LEU CB . 53442 1 75 . 1 . 1 30 30 LEU N N 15 121.874 0.12 . . . . . . . 170 LEU N . 53442 1 76 . 1 . 1 31 31 THR H H 1 8.515 0.04 . . . . . . . 171 THR HN . 53442 1 77 . 1 . 1 31 31 THR CA C 13 61.549 0.03 . . . . . . . 171 THR CA . 53442 1 78 . 1 . 1 31 31 THR CB C 13 70.771 0.00 . . . . . . . 171 THR CB . 53442 1 79 . 1 . 1 31 31 THR N N 15 113.712 0.15 . . . . . . . 171 THR N . 53442 1 80 . 1 . 1 32 32 TRP H H 1 8.631 0.03 . . . . . . . 172 TRP HN . 53442 1 81 . 1 . 1 32 32 TRP CA C 13 60.334 0.00 . . . . . . . 172 TRP CA . 53442 1 82 . 1 . 1 32 32 TRP CB C 13 37.923 0.00 . . . . . . . 172 TRP CB . 53442 1 83 . 1 . 1 32 32 TRP N N 15 122.134 0.07 . . . . . . . 172 TRP N . 53442 1 84 . 1 . 1 33 33 GLU H H 1 8.393 0.02 . . . . . . . 173 GLU HN . 53442 1 85 . 1 . 1 33 33 GLU CA C 13 59.137 0.06 . . . . . . . 173 GLU CA . 53442 1 86 . 1 . 1 33 33 GLU CB C 13 29.743 0.00 . . . . . . . 173 GLU CB . 53442 1 87 . 1 . 1 33 33 GLU N N 15 119.043 0.21 . . . . . . . 173 GLU N . 53442 1 88 . 1 . 1 34 34 GLU H H 1 7.702 0.02 . . . . . . . 174 GLU HN . 53442 1 89 . 1 . 1 34 34 GLU CA C 13 58.432 0.11 . . . . . . . 174 GLU CA . 53442 1 90 . 1 . 1 34 34 GLU CB C 13 30.770 0.00 . . . . . . . 174 GLU CB . 53442 1 91 . 1 . 1 34 34 GLU N N 15 120.154 0.11 . . . . . . . 174 GLU N . 53442 1 92 . 1 . 1 35 35 LYS H H 1 8.613 0.00 . . . . . . . 175 LYS HN . 53442 1 93 . 1 . 1 35 35 LYS CA C 13 59.108 0.00 . . . . . . . 175 LYS CA . 53442 1 94 . 1 . 1 35 35 LYS CB C 13 32.554 0.00 . . . . . . . 175 LYS CB . 53442 1 95 . 1 . 1 35 35 LYS N N 15 122.033 0.00 . . . . . . . 175 LYS N . 53442 1 96 . 1 . 1 36 36 LYS H H 1 7.774 0.03 . . . . . . . 176 LYS HN . 53442 1 97 . 1 . 1 36 36 LYS CA C 13 58.512 0.03 . . . . . . . 176 LYS CA . 53442 1 98 . 1 . 1 36 36 LYS CB C 13 32.187 0.07 . . . . . . . 176 LYS CB . 53442 1 99 . 1 . 1 36 36 LYS N N 15 119.332 0.16 . . . . . . . 176 LYS N . 53442 1 100 . 1 . 1 37 37 LYS H H 1 7.575 0.03 . . . . . . . 177 LYS HN . 53442 1 101 . 1 . 1 37 37 LYS CA C 13 58.130 0.04 . . . . . . . 177 LYS CA . 53442 1 102 . 1 . 1 37 37 LYS CB C 13 32.919 0.00 . . . . . . . 177 LYS CB . 53442 1 103 . 1 . 1 37 37 LYS N N 15 119.106 0.13 . . . . . . . 177 LYS N . 53442 1 104 . 1 . 1 38 38 PHE H H 1 8.192 0.01 . . . . . . . 178 PHE HN . 53442 1 105 . 1 . 1 38 38 PHE CA C 13 60.277 0.01 . . . . . . . 178 PHE CA . 53442 1 106 . 1 . 1 38 38 PHE CB C 13 39.499 0.00 . . . . . . . 178 PHE CB . 53442 1 107 . 1 . 1 38 38 PHE N N 15 121.685 0.18 . . . . . . . 178 PHE N . 53442 1 108 . 1 . 1 39 39 ASP H H 1 8.662 0.01 . . . . . . . 179 ASP HN . 53442 1 109 . 1 . 1 39 39 ASP CA C 13 56.151 0.00 . . . . . . . 179 ASP CA . 53442 1 110 . 1 . 1 39 39 ASP CB C 13 40.557 0.00 . . . . . . . 179 ASP CB . 53442 1 111 . 1 . 1 39 39 ASP N N 15 121.404 0.10 . . . . . . . 179 ASP N . 53442 1 112 . 1 . 1 40 40 GLU H H 1 8.176 0.02 . . . . . . . 180 GLU HN . 53442 1 113 . 1 . 1 40 40 GLU CA C 13 58.477 0.08 . . . . . . . 180 GLU CA . 53442 1 114 . 1 . 1 40 40 GLU CB C 13 29.872 0.00 . . . . . . . 180 GLU CB . 53442 1 115 . 1 . 1 40 40 GLU N N 15 121.447 0.15 . . . . . . . 180 GLU N . 53442 1 116 . 1 . 1 41 41 LYS H H 1 7.985 0.02 . . . . . . . 181 LYS HN . 53442 1 117 . 1 . 1 41 41 LYS CA C 13 58.289 0.00 . . . . . . . 181 LYS CA . 53442 1 118 . 1 . 1 41 41 LYS CB C 13 31.933 0.09 . . . . . . . 181 LYS CB . 53442 1 119 . 1 . 1 41 41 LYS N N 15 120.305 0.11 . . . . . . . 181 LYS N . 53442 1 120 . 1 . 1 42 42 GLN H H 1 8.170 0.01 . . . . . . . 182 GLN HN . 53442 1 121 . 1 . 1 42 42 GLN CA C 13 57.449 0.01 . . . . . . . 182 GLN CA . 53442 1 122 . 1 . 1 42 42 GLN CB C 13 28.577 0.04 . . . . . . . 182 GLN CB . 53442 1 123 . 1 . 1 42 42 GLN N N 15 119.411 0.16 . . . . . . . 182 GLN N . 53442 1 124 . 1 . 1 43 43 SER H H 1 8.132 0.02 . . . . . . . 183 SER HN . 53442 1 125 . 1 . 1 43 43 SER CA C 13 60.120 0.03 . . . . . . . 183 SER CA . 53442 1 126 . 1 . 1 43 43 SER CB C 13 63.197 0.00 . . . . . . . 183 SER CB . 53442 1 127 . 1 . 1 43 43 SER N N 15 116.140 0.11 . . . . . . . 183 SER N . 53442 1 128 . 1 . 1 44 44 LEU H H 1 8.009 0.01 . . . . . . . 184 LEU HN . 53442 1 129 . 1 . 1 44 44 LEU CA C 13 56.723 0.04 . . . . . . . 184 LEU CA . 53442 1 130 . 1 . 1 44 44 LEU CB C 13 42.047 0.13 . . . . . . . 184 LEU CB . 53442 1 131 . 1 . 1 44 44 LEU N N 15 123.621 0.12 . . . . . . . 184 LEU N . 53442 1 132 . 1 . 1 45 45 ARG H H 1 7.978 0.02 . . . . . . . 185 ARG HN . 53442 1 133 . 1 . 1 45 45 ARG CA C 13 58.110 0.00 . . . . . . . 185 ARG CA . 53442 1 134 . 1 . 1 45 45 ARG N N 15 120.537 0.11 . . . . . . . 185 ARG N . 53442 1 135 . 1 . 1 46 46 ALA H H 1 8.118 0.00 . . . . . . . 186 ALA HN . 53442 1 136 . 1 . 1 46 46 ALA CA C 13 53.538 0.00 . . . . . . . 186 ALA CA . 53442 1 137 . 1 . 1 46 46 ALA CB C 13 18.604 0.00 . . . . . . . 186 ALA CB . 53442 1 138 . 1 . 1 46 46 ALA N N 15 123.053 0.00 . . . . . . . 186 ALA N . 53442 1 139 . 1 . 1 47 47 SER H H 1 8.106 0.01 . . . . . . . 187 SER HN . 53442 1 140 . 1 . 1 47 47 SER CA C 13 59.988 0.06 . . . . . . . 187 SER CA . 53442 1 141 . 1 . 1 47 47 SER CB C 13 62.721 0.00 . . . . . . . 187 SER CB . 53442 1 142 . 1 . 1 47 47 SER N N 15 114.165 0.07 . . . . . . . 187 SER N . 53442 1 143 . 1 . 1 48 48 ARG H H 1 8.074 0.02 . . . . . . . 188 ARG HN . 53442 1 144 . 1 . 1 48 48 ARG CA C 13 57.745 0.04 . . . . . . . 188 ARG CA . 53442 1 145 . 1 . 1 48 48 ARG CB C 13 30.250 0.00 . . . . . . . 188 ARG CB . 53442 1 146 . 1 . 1 48 48 ARG N N 15 123.450 0.14 . . . . . . . 188 ARG N . 53442 1 147 . 1 . 1 49 49 ILE H H 1 8.002 0.01 . . . . . . . 189 ILE HN . 53442 1 148 . 1 . 1 49 49 ILE CA C 13 62.799 0.05 . . . . . . . 189 ILE CA . 53442 1 149 . 1 . 1 49 49 ILE CB C 13 38.400 0.00 . . . . . . . 189 ILE CB . 53442 1 150 . 1 . 1 49 49 ILE N N 15 120.775 0.10 . . . . . . . 189 ILE N . 53442 1 151 . 1 . 1 50 50 ARG H H 1 8.126 0.00 . . . . . . . 190 ARG HN . 53442 1 152 . 1 . 1 50 50 ARG CA C 13 57.922 0.00 . . . . . . . 190 ARG CA . 53442 1 153 . 1 . 1 50 50 ARG CB C 13 30.257 0.00 . . . . . . . 190 ARG CB . 53442 1 154 . 1 . 1 50 50 ARG N N 15 122.523 0.00 . . . . . . . 190 ARG N . 53442 1 155 . 1 . 1 51 51 ALA H H 1 8.123 0.02 . . . . . . . 191 ALA HN . 53442 1 156 . 1 . 1 51 51 ALA CA C 13 54.122 0.07 . . . . . . . 191 ALA CA . 53442 1 157 . 1 . 1 51 51 ALA CB C 13 18.824 0.07 . . . . . . . 191 ALA CB . 53442 1 158 . 1 . 1 51 51 ALA N N 15 122.424 0.15 . . . . . . . 191 ALA N . 53442 1 159 . 1 . 1 52 52 GLU H H 1 8.278 0.01 . . . . . . . 192 GLU HN . 53442 1 160 . 1 . 1 52 52 GLU CA C 13 57.767 0.07 . . . . . . . 192 GLU CA . 53442 1 161 . 1 . 1 52 52 GLU CB C 13 29.822 0.17 . . . . . . . 192 GLU CB . 53442 1 162 . 1 . 1 52 52 GLU N N 15 119.128 0.09 . . . . . . . 192 GLU N . 53442 1 163 . 1 . 1 53 53 MET H H 1 8.100 0.01 . . . . . . . 193 MET HN . 53442 1 164 . 1 . 1 53 53 MET CA C 13 56.838 0.06 . . . . . . . 193 MET CA . 53442 1 165 . 1 . 1 53 53 MET CB C 13 32.332 0.04 . . . . . . . 193 MET CB . 53442 1 166 . 1 . 1 53 53 MET N N 15 119.355 0.10 . . . . . . . 193 MET N . 53442 1 167 . 1 . 1 54 54 PHE H H 1 8.043 0.01 . . . . . . . 194 PHE HN . 53442 1 168 . 1 . 1 54 54 PHE CA C 13 58.408 0.05 . . . . . . . 194 PHE CA . 53442 1 169 . 1 . 1 54 54 PHE CB C 13 39.368 0.05 . . . . . . . 194 PHE CB . 53442 1 170 . 1 . 1 54 54 PHE N N 15 119.747 0.13 . . . . . . . 194 PHE N . 53442 1 171 . 1 . 1 55 55 ALA H H 1 8.035 0.01 . . . . . . . 195 ALA HN . 53442 1 172 . 1 . 1 55 55 ALA CA C 13 53.091 0.03 . . . . . . . 195 ALA CA . 53442 1 173 . 1 . 1 55 55 ALA CB C 13 19.113 0.02 . . . . . . . 195 ALA CB . 53442 1 174 . 1 . 1 55 55 ALA N N 15 123.940 0.17 . . . . . . . 195 ALA N . 53442 1 175 . 1 . 1 56 56 LYS H H 1 8.085 0.01 . . . . . . . 196 LYS HN . 53442 1 176 . 1 . 1 56 56 LYS CA C 13 56.712 0.06 . . . . . . . 196 LYS CA . 53442 1 177 . 1 . 1 56 56 LYS CB C 13 32.829 0.01 . . . . . . . 196 LYS CB . 53442 1 178 . 1 . 1 56 56 LYS N N 15 119.261 0.13 . . . . . . . 196 LYS N . 53442 1 179 . 1 . 1 57 57 GLY H H 1 8.222 0.02 . . . . . . . 197 GLY HN . 53442 1 180 . 1 . 1 57 57 GLY CA C 13 45.270 0.07 . . . . . . . 197 GLY CA . 53442 1 181 . 1 . 1 57 57 GLY N N 15 109.328 0.11 . . . . . . . 197 GLY N . 53442 1 182 . 1 . 1 58 58 GLN H H 1 8.517 0.01 . . . . . . . 198 GLN HN . 53442 1 183 . 1 . 1 58 58 GLN CA C 13 56.177 0.01 . . . . . . . 198 GLN CA . 53442 1 184 . 1 . 1 58 58 GLN CB C 13 29.420 0.00 . . . . . . . 198 GLN CB . 53442 1 185 . 1 . 1 58 58 GLN N N 15 120.303 0.10 . . . . . . . 198 GLN N . 53442 1 186 . 1 . 1 59 59 PRO CA C 13 63.053 0.10 . . . . . . . 199 PRO CA . 53442 1 187 . 1 . 1 59 59 PRO CB C 13 32.024 0.04 . . . . . . . 199 PRO CB . 53442 1 188 . 1 . 1 59 59 PRO CG C 13 27.521 0.00 . . . . . . . 199 PRO CG . 53442 1 189 . 1 . 1 60 60 VAL H H 1 8.145 0.01 . . . . . . . 200 VAL HN . 53442 1 190 . 1 . 1 60 60 VAL CA C 13 61.934 0.03 . . . . . . . 200 VAL CA . 53442 1 191 . 1 . 1 60 60 VAL CB C 13 32.966 0.04 . . . . . . . 200 VAL CB . 53442 1 192 . 1 . 1 60 60 VAL CG1 C 13 21.086 0.00 . . . . . . . 200 VAL CG# . 53442 1 193 . 1 . 1 60 60 VAL CG2 C 13 21.086 0.00 . . . . . . . 200 VAL CG# . 53442 1 194 . 1 . 1 60 60 VAL N N 15 120.410 0.11 . . . . . . . 200 VAL N . 53442 1 195 . 1 . 1 61 61 ALA H H 1 8.283 0.01 . . . . . . . 201 ALA HN . 53442 1 196 . 1 . 1 61 61 ALA CA C 13 50.319 0.06 . . . . . . . 201 ALA CA . 53442 1 197 . 1 . 1 61 61 ALA CB C 13 18.535 0.00 . . . . . . . 201 ALA CB . 53442 1 198 . 1 . 1 61 61 ALA N N 15 129.026 0.10 . . . . . . . 201 ALA N . 53442 1 199 . 1 . 1 62 62 PRO CA C 13 63.169 0.05 . . . . . . . 202 PRO CA . 53442 1 200 . 1 . 1 62 62 PRO CB C 13 31.828 0.05 . . . . . . . 202 PRO CB . 53442 1 201 . 1 . 1 62 62 PRO CG C 13 27.368 0.00 . . . . . . . 202 PRO CG . 53442 1 202 . 1 . 1 63 63 TYR H H 1 7.953 0.01 . . . . . . . 203 TYR HN . 53442 1 203 . 1 . 1 63 63 TYR CA C 13 57.624 0.12 . . . . . . . 203 TYR CA . 53442 1 204 . 1 . 1 63 63 TYR CB C 13 38.622 0.01 . . . . . . . 203 TYR CB . 53442 1 205 . 1 . 1 63 63 TYR N N 15 119.434 0.11 . . . . . . . 203 TYR N . 53442 1 206 . 1 . 1 64 64 ASN H H 1 8.248 0.01 . . . . . . . 204 ASN HN . 53442 1 207 . 1 . 1 64 64 ASN HD21 H 1 7.569 0.00 . . . . . . . 204 ASN HD21 . 53442 1 208 . 1 . 1 64 64 ASN HD22 H 1 6.889 0.00 . . . . . . . 204 ASN HD22 . 53442 1 209 . 1 . 1 64 64 ASN CA C 13 53.162 0.12 . . . . . . . 204 ASN CA . 53442 1 210 . 1 . 1 64 64 ASN CB C 13 39.009 0.03 . . . . . . . 204 ASN CB . 53442 1 211 . 1 . 1 64 64 ASN N N 15 120.427 0.21 . . . . . . . 204 ASN N . 53442 1 212 . 1 . 1 64 64 ASN ND2 N 15 112.405 0.03 . . . . . . . 204 ASN ND2 . 53442 1 213 . 1 . 1 65 65 THR H H 1 8.085 0.00 . . . . . . . 205 THR HN . 53442 1 214 . 1 . 1 65 65 THR CA C 13 62.254 0.07 . . . . . . . 205 THR CA . 53442 1 215 . 1 . 1 65 65 THR CB C 13 69.502 0.11 . . . . . . . 205 THR CB . 53442 1 216 . 1 . 1 65 65 THR CG2 C 13 21.660 0.00 . . . . . . . 205 THR CG2 . 53442 1 217 . 1 . 1 65 65 THR N N 15 114.155 0.11 . . . . . . . 205 THR N . 53442 1 218 . 1 . 1 66 66 THR H H 1 8.110 0.01 . . . . . . . 206 THR HN . 53442 1 219 . 1 . 1 66 66 THR CA C 13 62.499 0.04 . . . . . . . 206 THR CA . 53442 1 220 . 1 . 1 66 66 THR CB C 13 69.512 0.02 . . . . . . . 206 THR CB . 53442 1 221 . 1 . 1 66 66 THR N N 15 115.846 0.14 . . . . . . . 206 THR N . 53442 1 222 . 1 . 1 67 67 GLN H H 1 8.182 0.00 . . . . . . . 207 GLN HN . 53442 1 223 . 1 . 1 67 67 GLN CA C 13 56.171 0.04 . . . . . . . 207 GLN CA . 53442 1 224 . 1 . 1 67 67 GLN CB C 13 29.459 0.04 . . . . . . . 207 GLN CB . 53442 1 225 . 1 . 1 67 67 GLN CG C 13 33.652 0.00 . . . . . . . 207 GLN CG . 53442 1 226 . 1 . 1 67 67 GLN N N 15 122.318 0.12 . . . . . . . 207 GLN N . 53442 1 227 . 1 . 1 68 68 PHE H H 1 8.105 0.01 . . . . . . . 208 PHE HN . 53442 1 228 . 1 . 1 68 68 PHE CA C 13 57.704 0.04 . . . . . . . 208 PHE CA . 53442 1 229 . 1 . 1 68 68 PHE CB C 13 39.480 0.02 . . . . . . . 208 PHE CB . 53442 1 230 . 1 . 1 68 68 PHE N N 15 120.819 0.15 . . . . . . . 208 PHE N . 53442 1 231 . 1 . 1 69 69 LEU H H 1 8.096 0.01 . . . . . . . 209 LEU HN . 53442 1 232 . 1 . 1 69 69 LEU CA C 13 55.174 0.08 . . . . . . . 209 LEU CA . 53442 1 233 . 1 . 1 69 69 LEU CB C 13 42.499 0.03 . . . . . . . 209 LEU CB . 53442 1 234 . 1 . 1 69 69 LEU CD2 C 13 23.589 0.00 . . . . . . . 209 LEU CD2 . 53442 1 235 . 1 . 1 69 69 LEU N N 15 123.322 0.14 . . . . . . . 209 LEU N . 53442 1 236 . 1 . 1 70 70 MET H H 1 8.243 0.01 . . . . . . . 210 MET HN . 53442 1 237 . 1 . 1 70 70 MET CA C 13 55.530 0.03 . . . . . . . 210 MET CA . 53442 1 238 . 1 . 1 70 70 MET CB C 13 33.043 0.04 . . . . . . . 210 MET CB . 53442 1 239 . 1 . 1 70 70 MET CG C 13 32.144 0.00 . . . . . . . 210 MET CG . 53442 1 240 . 1 . 1 70 70 MET N N 15 121.020 0.11 . . . . . . . 210 MET N . 53442 1 241 . 1 . 1 71 71 ASP H H 1 8.279 0.01 . . . . . . . 211 ASP HN . 53442 1 242 . 1 . 1 71 71 ASP CA C 13 54.256 0.02 . . . . . . . 211 ASP CA . 53442 1 243 . 1 . 1 71 71 ASP CB C 13 41.389 0.00 . . . . . . . 211 ASP CB . 53442 1 244 . 1 . 1 71 71 ASP N N 15 121.643 0.12 . . . . . . . 211 ASP N . 53442 1 245 . 1 . 1 72 72 ASP H H 1 8.257 0.01 . . . . . . . 212 ASP HN . 53442 1 246 . 1 . 1 72 72 ASP CA C 13 54.317 0.07 . . . . . . . 212 ASP CA . 53442 1 247 . 1 . 1 72 72 ASP CB C 13 41.017 0.01 . . . . . . . 212 ASP CB . 53442 1 248 . 1 . 1 72 72 ASP N N 15 120.891 0.12 . . . . . . . 212 ASP N . 53442 1 249 . 1 . 1 73 73 HIS H H 1 8.380 0.01 . . . . . . . 213 HIS HN . 53442 1 250 . 1 . 1 73 73 HIS CA C 13 55.831 0.04 . . . . . . . 213 HIS CA . 53442 1 251 . 1 . 1 73 73 HIS CB C 13 29.119 0.06 . . . . . . . 213 HIS CB . 53442 1 252 . 1 . 1 73 73 HIS N N 15 118.649 0.12 . . . . . . . 213 HIS N . 53442 1 253 . 1 . 1 74 74 ASP H H 1 8.428 0.01 . . . . . . . 214 ASP HN . 53442 1 254 . 1 . 1 74 74 ASP CA C 13 54.653 0.15 . . . . . . . 214 ASP CA . 53442 1 255 . 1 . 1 74 74 ASP CB C 13 41.113 0.04 . . . . . . . 214 ASP CB . 53442 1 256 . 1 . 1 74 74 ASP N N 15 121.272 0.13 . . . . . . . 214 ASP N . 53442 1 257 . 1 . 1 75 75 GLN H H 1 8.268 0.01 . . . . . . . 215 GLN HN . 53442 1 258 . 1 . 1 75 75 GLN CA C 13 55.802 0.09 . . . . . . . 215 GLN CA . 53442 1 259 . 1 . 1 75 75 GLN CB C 13 29.618 0.09 . . . . . . . 215 GLN CB . 53442 1 260 . 1 . 1 75 75 GLN CG C 13 33.855 0.00 . . . . . . . 215 GLN CG . 53442 1 261 . 1 . 1 75 75 GLN N N 15 120.028 0.12 . . . . . . . 215 GLN N . 53442 1 262 . 1 . 1 76 76 GLU H H 1 8.351 0.00 . . . . . . . 216 GLU HN . 53442 1 263 . 1 . 1 76 76 GLU CA C 13 56.418 0.07 . . . . . . . 216 GLU CA . 53442 1 264 . 1 . 1 76 76 GLU CB C 13 30.541 0.05 . . . . . . . 216 GLU CB . 53442 1 265 . 1 . 1 76 76 GLU CG C 13 36.276 0.00 . . . . . . . 216 GLU CG . 53442 1 266 . 1 . 1 76 76 GLU N N 15 122.006 0.16 . . . . . . . 216 GLU N . 53442 1 267 . 1 . 1 77 77 GLU H H 1 8.414 0.00 . . . . . . . 217 GLU HN . 53442 1 268 . 1 . 1 77 77 GLU CB C 13 29.921 0.00 . . . . . . . 217 GLU CB . 53442 1 269 . 1 . 1 77 77 GLU N N 15 123.235 0.14 . . . . . . . 217 GLU N . 53442 1 270 . 1 . 1 78 78 PRO CA C 13 63.346 0.06 . . . . . . . 218 PRO CA . 53442 1 271 . 1 . 1 78 78 PRO CB C 13 32.080 0.07 . . . . . . . 218 PRO CB . 53442 1 272 . 1 . 1 78 78 PRO CG C 13 27.277 0.00 . . . . . . . 218 PRO CG . 53442 1 273 . 1 . 1 79 79 ASP H H 1 8.400 0.00 . . . . . . . 219 ASP HN . 53442 1 274 . 1 . 1 79 79 ASP CA C 13 54.276 0.03 . . . . . . . 219 ASP CA . 53442 1 275 . 1 . 1 79 79 ASP CB C 13 41.071 0.08 . . . . . . . 219 ASP CB . 53442 1 276 . 1 . 1 79 79 ASP N N 15 119.993 0.12 . . . . . . . 219 ASP N . 53442 1 277 . 1 . 1 80 80 LEU H H 1 8.161 0.01 . . . . . . . 220 LEU HN . 53442 1 278 . 1 . 1 80 80 LEU CA C 13 55.684 0.07 . . . . . . . 220 LEU CA . 53442 1 279 . 1 . 1 80 80 LEU CB C 13 42.182 0.03 . . . . . . . 220 LEU CB . 53442 1 280 . 1 . 1 80 80 LEU CG C 13 26.987 0.00 . . . . . . . 220 LEU CG . 53442 1 281 . 1 . 1 80 80 LEU CD1 C 13 25.011 0.00 . . . . . . . 220 LEU CD1 . 53442 1 282 . 1 . 1 80 80 LEU CD2 C 13 23.498 0.00 . . . . . . . 220 LEU CD2 . 53442 1 283 . 1 . 1 80 80 LEU N N 15 123.292 0.08 . . . . . . . 220 LEU N . 53442 1 284 . 1 . 1 81 81 LYS H H 1 8.338 0.01 . . . . . . . 221 LYS HN . 53442 1 285 . 1 . 1 81 81 LYS CA C 13 56.985 0.03 . . . . . . . 221 LYS CA . 53442 1 286 . 1 . 1 81 81 LYS CB C 13 32.561 0.03 . . . . . . . 221 LYS CB . 53442 1 287 . 1 . 1 81 81 LYS CG C 13 24.967 0.00 . . . . . . . 221 LYS CG . 53442 1 288 . 1 . 1 81 81 LYS CD C 13 29.328 0.00 . . . . . . . 221 LYS CD . 53442 1 289 . 1 . 1 81 81 LYS N N 15 120.617 0.16 . . . . . . . 221 LYS N . 53442 1 290 . 1 . 1 82 82 THR H H 1 7.979 0.00 . . . . . . . 222 THR HN . 53442 1 291 . 1 . 1 82 82 THR CA C 13 62.294 0.06 . . . . . . . 222 THR CA . 53442 1 292 . 1 . 1 82 82 THR CB C 13 69.691 0.17 . . . . . . . 222 THR CB . 53442 1 293 . 1 . 1 82 82 THR CG2 C 13 21.627 0.00 . . . . . . . 222 THR CG2 . 53442 1 294 . 1 . 1 82 82 THR N N 15 112.905 0.18 . . . . . . . 222 THR N . 53442 1 295 . 1 . 1 83 83 GLY H H 1 8.319 0.00 . . . . . . . 223 GLY HN . 53442 1 296 . 1 . 1 83 83 GLY CA C 13 45.605 0.04 . . . . . . . 223 GLY CA . 53442 1 297 . 1 . 1 83 83 GLY N N 15 110.706 0.15 . . . . . . . 223 GLY N . 53442 1 298 . 1 . 1 84 84 LEU H H 1 7.969 0.01 . . . . . . . 224 LEU HN . 53442 1 299 . 1 . 1 84 84 LEU CA C 13 55.550 0.08 . . . . . . . 224 LEU CA . 53442 1 300 . 1 . 1 84 84 LEU CB C 13 42.434 0.03 . . . . . . . 224 LEU CB . 53442 1 301 . 1 . 1 84 84 LEU CD1 C 13 24.766 0.00 . . . . . . . 224 LEU CD# . 53442 1 302 . 1 . 1 84 84 LEU CD2 C 13 24.766 0.00 . . . . . . . 224 LEU CD# . 53442 1 303 . 1 . 1 84 84 LEU N N 15 121.624 0.11 . . . . . . . 224 LEU N . 53442 1 304 . 1 . 1 85 85 TYR H H 1 8.161 0.01 . . . . . . . 225 TYR HN . 53442 1 305 . 1 . 1 85 85 TYR CA C 13 57.923 0.05 . . . . . . . 225 TYR CA . 53442 1 306 . 1 . 1 85 85 TYR CB C 13 38.555 0.02 . . . . . . . 225 TYR CB . 53442 1 307 . 1 . 1 85 85 TYR N N 15 119.890 0.08 . . . . . . . 225 TYR N . 53442 1 308 . 1 . 1 86 86 SER H H 1 8.061 0.01 . . . . . . . 226 SER HN . 53442 1 309 . 1 . 1 86 86 SER CA C 13 58.472 0.05 . . . . . . . 226 SER CA . 53442 1 310 . 1 . 1 86 86 SER CB C 13 63.755 0.11 . . . . . . . 226 SER CB . 53442 1 311 . 1 . 1 86 86 SER N N 15 116.977 0.11 . . . . . . . 226 SER N . 53442 1 312 . 1 . 1 87 87 LYS H H 1 8.249 0.01 . . . . . . . 227 LYS HN . 53442 1 313 . 1 . 1 87 87 LYS CA C 13 56.656 0.01 . . . . . . . 227 LYS CA . 53442 1 314 . 1 . 1 87 87 LYS CB C 13 33.007 0.07 . . . . . . . 227 LYS CB . 53442 1 315 . 1 . 1 87 87 LYS CG C 13 24.932 0.00 . . . . . . . 227 LYS CG . 53442 1 316 . 1 . 1 87 87 LYS CD C 13 29.265 0.00 . . . . . . . 227 LYS CD . 53442 1 317 . 1 . 1 87 87 LYS N N 15 123.449 0.12 . . . . . . . 227 LYS N . 53442 1 318 . 1 . 1 88 88 ARG H H 1 8.242 0.01 . . . . . . . 228 ARG HN . 53442 1 319 . 1 . 1 88 88 ARG CA C 13 56.304 0.04 . . . . . . . 228 ARG CA . 53442 1 320 . 1 . 1 88 88 ARG CB C 13 30.859 0.04 . . . . . . . 228 ARG CB . 53442 1 321 . 1 . 1 88 88 ARG CG C 13 27.141 0.00 . . . . . . . 228 ARG CG . 53442 1 322 . 1 . 1 88 88 ARG CD C 13 43.401 0.00 . . . . . . . 228 ARG CD . 53442 1 323 . 1 . 1 88 88 ARG N N 15 122.209 0.10 . . . . . . . 228 ARG N . 53442 1 324 . 1 . 1 89 89 ALA H H 1 8.282 0.01 . . . . . . . 229 ALA HN . 53442 1 325 . 1 . 1 89 89 ALA CA C 13 52.589 0.20 . . . . . . . 229 ALA CA . 53442 1 326 . 1 . 1 89 89 ALA CB C 13 19.293 0.03 . . . . . . . 229 ALA CB . 53442 1 327 . 1 . 1 89 89 ALA N N 15 125.518 0.11 . . . . . . . 229 ALA N . 53442 1 328 . 1 . 1 90 90 ALA H H 1 8.174 0.00 . . . . . . . 230 ALA HN . 53442 1 329 . 1 . 1 90 90 ALA CA C 13 52.204 0.19 . . . . . . . 230 ALA CA . 53442 1 330 . 1 . 1 90 90 ALA CB C 13 19.392 0.00 . . . . . . . 230 ALA CB . 53442 1 331 . 1 . 1 90 90 ALA N N 15 123.391 0.14 . . . . . . . 230 ALA N . 53442 1 332 . 1 . 1 91 91 ALA H H 1 8.180 0.00 . . . . . . . 231 ALA HN . 53442 1 333 . 1 . 1 91 91 ALA CA C 13 52.228 0.17 . . . . . . . 231 ALA CA . 53442 1 334 . 1 . 1 91 91 ALA CB C 13 19.432 0.01 . . . . . . . 231 ALA CB . 53442 1 335 . 1 . 1 91 91 ALA N N 15 123.257 0.00 . . . . . . . 231 ALA N . 53442 1 336 . 1 . 1 92 92 LYS H H 1 8.278 0.01 . . . . . . . 232 LYS HN . 53442 1 337 . 1 . 1 92 92 LYS CA C 13 56.248 0.07 . . . . . . . 232 LYS CA . 53442 1 338 . 1 . 1 92 92 LYS CB C 13 33.178 0.02 . . . . . . . 232 LYS CB . 53442 1 339 . 1 . 1 92 92 LYS CG C 13 24.669 0.00 . . . . . . . 232 LYS CG . 53442 1 340 . 1 . 1 92 92 LYS CD C 13 29.004 0.00 . . . . . . . 232 LYS CD . 53442 1 341 . 1 . 1 92 92 LYS N N 15 120.991 0.12 . . . . . . . 232 LYS N . 53442 1 342 . 1 . 1 93 93 SER H H 1 8.390 0.01 . . . . . . . 233 SER HN . 53442 1 343 . 1 . 1 93 93 SER CA C 13 58.376 0.03 . . . . . . . 233 SER CA . 53442 1 344 . 1 . 1 93 93 SER CB C 13 63.846 0.08 . . . . . . . 233 SER CB . 53442 1 345 . 1 . 1 93 93 SER N N 15 117.410 0.14 . . . . . . . 233 SER N . 53442 1 346 . 1 . 1 94 94 ASP H H 1 8.373 0.00 . . . . . . . 234 ASP HN . 53442 1 347 . 1 . 1 94 94 ASP CA C 13 54.314 0.09 . . . . . . . 234 ASP CA . 53442 1 348 . 1 . 1 94 94 ASP CB C 13 41.341 0.23 . . . . . . . 234 ASP CB . 53442 1 349 . 1 . 1 94 94 ASP N N 15 122.208 0.14 . . . . . . . 234 ASP N . 53442 1 350 . 1 . 1 95 95 ASP H H 1 8.260 0.01 . . . . . . . 235 ASP HN . 53442 1 351 . 1 . 1 95 95 ASP CA C 13 54.366 0.05 . . . . . . . 235 ASP CA . 53442 1 352 . 1 . 1 95 95 ASP CB C 13 41.142 0.05 . . . . . . . 235 ASP CB . 53442 1 353 . 1 . 1 95 95 ASP N N 15 120.539 0.06 . . . . . . . 235 ASP N . 53442 1 354 . 1 . 1 96 96 THR H H 1 8.120 0.01 . . . . . . . 236 THR HN . 53442 1 355 . 1 . 1 96 96 THR CA C 13 61.865 0.05 . . . . . . . 236 THR CA . 53442 1 356 . 1 . 1 96 96 THR CB C 13 69.685 0.18 . . . . . . . 236 THR CB . 53442 1 357 . 1 . 1 96 96 THR CG2 C 13 21.544 0.00 . . . . . . . 236 THR CG2 . 53442 1 358 . 1 . 1 96 96 THR N N 15 114.072 0.11 . . . . . . . 236 THR N . 53442 1 359 . 1 . 1 97 97 SER H H 1 8.380 0.01 . . . . . . . 237 SER HN . 53442 1 360 . 1 . 1 97 97 SER CA C 13 58.498 0.01 . . . . . . . 237 SER CA . 53442 1 361 . 1 . 1 97 97 SER CB C 13 64.010 0.15 . . . . . . . 237 SER CB . 53442 1 362 . 1 . 1 97 97 SER N N 15 118.414 0.11 . . . . . . . 237 SER N . 53442 1 363 . 1 . 1 98 98 ASP H H 1 8.409 0.00 . . . . . . . 238 ASP HN . 53442 1 364 . 1 . 1 98 98 ASP CA C 13 54.495 0.02 . . . . . . . 238 ASP CA . 53442 1 365 . 1 . 1 98 98 ASP CB C 13 41.261 0.00 . . . . . . . 238 ASP CB . 53442 1 366 . 1 . 1 98 98 ASP N N 15 122.886 0.16 . . . . . . . 238 ASP N . 53442 1 367 . 1 . 1 99 99 ASP H H 1 8.190 0.01 . . . . . . . 239 ASP HN . 53442 1 368 . 1 . 1 99 99 ASP CA C 13 54.574 0.05 . . . . . . . 239 ASP CA . 53442 1 369 . 1 . 1 99 99 ASP CB C 13 41.234 0.01 . . . . . . . 239 ASP CB . 53442 1 370 . 1 . 1 99 99 ASP N N 15 120.435 0.13 . . . . . . . 239 ASP N . 53442 1 371 . 1 . 1 100 100 ASP H H 1 8.201 0.01 . . . . . . . 240 ASP HN . 53442 1 372 . 1 . 1 100 100 ASP CA C 13 54.397 0.03 . . . . . . . 240 ASP CA . 53442 1 373 . 1 . 1 100 100 ASP CB C 13 41.073 0.04 . . . . . . . 240 ASP CB . 53442 1 374 . 1 . 1 100 100 ASP N N 15 120.489 0.13 . . . . . . . 240 ASP N . 53442 1 375 . 1 . 1 101 101 PHE H H 1 8.063 0.00 . . . . . . . 241 PHE HN . 53442 1 376 . 1 . 1 101 101 PHE CA C 13 57.837 0.15 . . . . . . . 241 PHE CA . 53442 1 377 . 1 . 1 101 101 PHE CB C 13 39.423 0.04 . . . . . . . 241 PHE CB . 53442 1 378 . 1 . 1 101 101 PHE N N 15 120.431 0.19 . . . . . . . 241 PHE N . 53442 1 379 . 1 . 1 102 102 MET H H 1 8.089 0.01 . . . . . . . 242 MET HN . 53442 1 380 . 1 . 1 102 102 MET CA C 13 55.197 0.05 . . . . . . . 242 MET CA . 53442 1 381 . 1 . 1 102 102 MET CB C 13 33.228 0.04 . . . . . . . 242 MET CB . 53442 1 382 . 1 . 1 102 102 MET CG C 13 31.843 0.00 . . . . . . . 242 MET CG . 53442 1 383 . 1 . 1 102 102 MET N N 15 122.903 0.37 . . . . . . . 242 MET N . 53442 1 384 . 1 . 1 103 103 GLU H H 1 8.319 0.01 . . . . . . . 243 GLU HN . 53442 1 385 . 1 . 1 103 103 GLU CA C 13 56.487 0.04 . . . . . . . 243 GLU CA . 53442 1 386 . 1 . 1 103 103 GLU CB C 13 30.339 0.03 . . . . . . . 243 GLU CB . 53442 1 387 . 1 . 1 103 103 GLU CG C 13 36.075 0.00 . . . . . . . 243 GLU CG . 53442 1 388 . 1 . 1 103 103 GLU N N 15 122.920 0.10 . . . . . . . 243 GLU N . 53442 1 389 . 1 . 1 104 104 GLU H H 1 8.498 0.00 . . . . . . . 244 GLU HN . 53442 1 390 . 1 . 1 104 104 GLU CA C 13 56.651 0.04 . . . . . . . 244 GLU CA . 53442 1 391 . 1 . 1 104 104 GLU CB C 13 30.456 0.02 . . . . . . . 244 GLU CB . 53442 1 392 . 1 . 1 104 104 GLU CG C 13 36.165 0.00 . . . . . . . 244 GLU CG . 53442 1 393 . 1 . 1 104 104 GLU N N 15 122.699 0.16 . . . . . . . 244 GLU N . 53442 1 394 . 1 . 1 105 105 GLY H H 1 8.522 0.00 . . . . . . . 245 GLY HN . 53442 1 395 . 1 . 1 105 105 GLY CA C 13 45.430 0.01 . . . . . . . 245 GLY CA . 53442 1 396 . 1 . 1 105 105 GLY N N 15 110.576 0.14 . . . . . . . 245 GLY N . 53442 1 397 . 1 . 1 106 106 GLY H H 1 8.318 0.01 . . . . . . . 246 GLY HN . 53442 1 398 . 1 . 1 106 106 GLY CA C 13 45.205 0.06 . . . . . . . 246 GLY CA . 53442 1 399 . 1 . 1 106 106 GLY N N 15 109.012 0.12 . . . . . . . 246 GLY N . 53442 1 400 . 1 . 1 107 107 GLU H H 1 8.454 0.01 . . . . . . . 247 GLU HN . 53442 1 401 . 1 . 1 107 107 GLU CA C 13 56.640 0.03 . . . . . . . 247 GLU CA . 53442 1 402 . 1 . 1 107 107 GLU CB C 13 30.387 0.07 . . . . . . . 247 GLU CB . 53442 1 403 . 1 . 1 107 107 GLU CG C 13 36.089 0.00 . . . . . . . 247 GLU CG . 53442 1 404 . 1 . 1 107 107 GLU N N 15 120.695 0.11 . . . . . . . 247 GLU N . 53442 1 405 . 1 . 1 108 108 GLU H H 1 8.564 0.01 . . . . . . . 248 GLU HN . 53442 1 406 . 1 . 1 108 108 GLU CA C 13 56.612 0.07 . . . . . . . 248 GLU CA . 53442 1 407 . 1 . 1 108 108 GLU CB C 13 30.235 0.09 . . . . . . . 248 GLU CB . 53442 1 408 . 1 . 1 108 108 GLU CG C 13 36.081 0.00 . . . . . . . 248 GLU CG . 53442 1 409 . 1 . 1 108 108 GLU N N 15 122.069 0.14 . . . . . . . 248 GLU N . 53442 1 410 . 1 . 1 109 109 ASP H H 1 8.400 0.01 . . . . . . . 249 ASP HN . 53442 1 411 . 1 . 1 109 109 ASP CA C 13 54.347 0.04 . . . . . . . 249 ASP CA . 53442 1 412 . 1 . 1 109 109 ASP CB C 13 41.269 0.11 . . . . . . . 249 ASP CB . 53442 1 413 . 1 . 1 109 109 ASP N N 15 121.934 0.17 . . . . . . . 249 ASP N . 53442 1 414 . 1 . 1 110 110 GLY H H 1 8.403 0.01 . . . . . . . 250 GLY HN . 53442 1 415 . 1 . 1 110 110 GLY CA C 13 45.544 0.03 . . . . . . . 250 GLY CA . 53442 1 416 . 1 . 1 110 110 GLY N N 15 110.049 0.12 . . . . . . . 250 GLY N . 53442 1 417 . 1 . 1 111 111 GLY H H 1 8.334 0.01 . . . . . . . 251 GLY HN . 53442 1 418 . 1 . 1 111 111 GLY CA C 13 45.345 0.07 . . . . . . . 251 GLY CA . 53442 1 419 . 1 . 1 111 111 GLY N N 15 109.126 0.10 . . . . . . . 251 GLY N . 53442 1 420 . 1 . 1 112 112 SER H H 1 8.259 0.01 . . . . . . . 252 SER HN . 53442 1 421 . 1 . 1 112 112 SER CA C 13 58.121 0.04 . . . . . . . 252 SER CA . 53442 1 422 . 1 . 1 112 112 SER CB C 13 64.292 0.07 . . . . . . . 252 SER CB . 53442 1 423 . 1 . 1 112 112 SER N N 15 115.792 0.10 . . . . . . . 252 SER N . 53442 1 424 . 1 . 1 113 113 ASP H H 1 8.072 0.01 . . . . . . . 253 ASP HN . 53442 1 425 . 1 . 1 113 113 ASP CA C 13 55.977 0.05 . . . . . . . 253 ASP CA . 53442 1 426 . 1 . 1 113 113 ASP CB C 13 42.218 0.00 . . . . . . . 253 ASP CB . 53442 1 427 . 1 . 1 113 113 ASP N N 15 127.777 0.12 . . . . . . . 253 ASP N . 53442 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_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53442 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '7SK Site1 RNA bound Hexim1 BR-L-AR backbone and sidechain assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details "Minor species (1): G197' -- Q198' -- P199' -- V200' -- A201'." _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53442 2 2 '3D CBCA(CO)NH' . . . 53442 2 3 '3D HNCA' . . . 53442 2 4 '3D HNCACB' . . . 53442 2 5 '3D C(CO)NH' . . . 53442 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 53442 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 57 57 GLY CA C 13 45.297 0.07 . . . . . . . 197 GLY CA . 53442 2 2 . 1 . 1 58 58 GLN H H 1 8.033 0.00 . . . . . . . 198 GLN HN . 53442 2 3 . 1 . 1 58 58 GLN CA C 13 53.482 0.01 . . . . . . . 198 GLN CA . 53442 2 4 . 1 . 1 58 58 GLN CB C 13 29.083 0.00 . . . . . . . 198 GLN CB . 53442 2 5 . 1 . 1 58 58 GLN N N 15 120.640 0.07 . . . . . . . 198 GLN N . 53442 2 6 . 1 . 1 59 59 PRO CA C 13 63.127 0.00 . . . . . . . 199 PRO CA . 53442 2 7 . 1 . 1 59 59 PRO CB C 13 32.043 0.00 . . . . . . . 199 PRO CB . 53442 2 8 . 1 . 1 60 60 VAL H H 1 8.046 0.00 . . . . . . . 200 VAL HN . 53442 2 9 . 1 . 1 60 60 VAL CA C 13 60.831 0.10 . . . . . . . 200 VAL CA . 53442 2 10 . 1 . 1 60 60 VAL CB C 13 33.739 0.00 . . . . . . . 200 VAL CB . 53442 2 11 . 1 . 1 60 60 VAL N N 15 119.360 0.07 . . . . . . . 200 VAL N . 53442 2 12 . 1 . 1 61 61 ALA H H 1 8.202 0.00 . . . . . . . 201 ALA HN . 53442 2 13 . 1 . 1 61 61 ALA CA C 13 50.924 0.02 . . . . . . . 201 ALA CA . 53442 2 14 . 1 . 1 61 61 ALA CB C 13 18.077 0.00 . . . . . . . 201 ALA CB . 53442 2 15 . 1 . 1 61 61 ALA N N 15 127.192 0.04 . . . . . . . 201 ALA N . 53442 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_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53442 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name '7SK Site1 RNA bound Hexim1 BR-L-AR backbone and sidechain assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details "Minor species (2): Q198''." _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53442 3 2 '3D CBCA(CO)NH' . . . 53442 3 3 '3D HNCA' . . . 53442 3 4 '3D HNCACB' . . . 53442 3 5 '3D C(CO)NH' . . . 53442 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 53442 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 58 58 GLN H H 1 7.806 0.0 . . . . . . . 198 GLN HN . 53442 3 2 . 1 . 1 58 58 GLN CA C 13 53.163 0.04 . . . . . . . 198 GLN CA . 53442 3 3 . 1 . 1 58 58 GLN CB C 13 29.853 0.0 . . . . . . . 198 GLN CB . 53442 3 4 . 1 . 1 58 58 GLN N N 15 118.386 0.01 . . . . . . . 198 GLN N . 53442 3 stop_ save_