################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25362 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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' . . . 25362 1 2 '3D 1H-15N NOESY' . . . 25362 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 1 $TOPSPIN . . 25362 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 9.52507 0.005 . . . . . . 2 ARG HN . 25362 1 2 . 1 1 2 2 ARG N N 15 124.993 0.02 . . . . . . 2 ARG N . 25362 1 3 . 1 1 3 3 ILE H H 1 8.13268 0.005 . . . . . . 3 ILE HN . 25362 1 4 . 1 1 3 3 ILE N N 15 123.209 0.02 . . . . . . 3 ILE N . 25362 1 5 . 1 1 4 4 ILE H H 1 8.09124 0.005 . . . . . . 4 ILE HN . 25362 1 6 . 1 1 4 4 ILE N N 15 126.952 0.02 . . . . . . 4 ILE N . 25362 1 7 . 1 1 6 6 LEU H H 1 9.50475 0.005 . . . . . . 6 LEU HN . 25362 1 8 . 1 1 6 6 LEU N N 15 126.292 0.02 . . . . . . 6 LEU N . 25362 1 9 . 1 1 7 7 GLY H H 1 9.03662 0.005 . . . . . . 7 GLY HN . 25362 1 10 . 1 1 7 7 GLY N N 15 110.919 0.02 . . . . . . 7 GLY N . 25362 1 11 . 1 1 12 12 GLY H H 1 7.93118 0.005 . . . . . . 12 GLY HN . 25362 1 12 . 1 1 12 12 GLY N N 15 104.651 0.02 . . . . . . 12 GLY N . 25362 1 13 . 1 1 16 16 GLN H H 1 7.483 0.005 . . . . . . 16 GLN HN . 25362 1 14 . 1 1 16 16 GLN N N 15 117.175 0.02 . . . . . . 16 GLN N . 25362 1 15 . 1 1 17 17 ALA H H 1 8.99542 0.005 . . . . . . 17 ALA HN . 25362 1 16 . 1 1 17 17 ALA N N 15 123.619 0.02 . . . . . . 17 ALA N . 25362 1 17 . 1 1 18 18 GLN H H 1 7.08561 0.005 . . . . . . 18 GLN HN . 25362 1 18 . 1 1 18 18 GLN N N 15 113.677 0.02 . . . . . . 18 GLN N . 25362 1 19 . 1 1 24 24 TYR H H 1 8.0572 0.005 . . . . . . 24 TYR HN . 25362 1 20 . 1 1 24 24 TYR N N 15 113.01 0.02 . . . . . . 24 TYR N . 25362 1 21 . 1 1 32 32 GLY H H 1 10.0133 0.005 . . . . . . 32 GLY HN . 25362 1 22 . 1 1 32 32 GLY N N 15 111.693 0.02 . . . . . . 32 GLY N . 25362 1 23 . 1 1 36 36 ARG H H 1 8.62552 0.005 . . . . . . 36 ARG HN . 25362 1 24 . 1 1 36 36 ARG N N 15 119.147 0.02 . . . . . . 36 ARG N . 25362 1 25 . 1 1 40 40 LYS H H 1 7.82453 0.005 . . . . . . 40 LYS HN . 25362 1 26 . 1 1 40 40 LYS N N 15 120.527 0.02 . . . . . . 40 LYS N . 25362 1 27 . 1 1 50 50 LYS H H 1 7.86483 0.005 . . . . . . 50 LYS HN . 25362 1 28 . 1 1 50 50 LYS N N 15 118.069 0.02 . . . . . . 50 LYS N . 25362 1 29 . 1 1 51 51 ASP H H 1 8.12295 0.005 . . . . . . 51 ASP HN . 25362 1 30 . 1 1 51 51 ASP N N 15 116.201 0.02 . . . . . . 51 ASP N . 25362 1 31 . 1 1 55 55 ALA H H 1 7.12466 0.005 . . . . . . 55 ALA HN . 25362 1 32 . 1 1 55 55 ALA N N 15 118.979 0.02 . . . . . . 55 ALA N . 25362 1 33 . 1 1 57 57 LYS H H 1 7.30243 0.005 . . . . . . 57 LYS HN . 25362 1 34 . 1 1 57 57 LYS N N 15 118.631 0.02 . . . . . . 57 LYS N . 25362 1 35 . 1 1 61 61 ASP H H 1 8.82634 0.005 . . . . . . 61 ASP HN . 25362 1 36 . 1 1 61 61 ASP N N 15 126.39 0.02 . . . . . . 61 ASP N . 25362 1 37 . 1 1 64 64 VAL H H 1 7.04884 0.005 . . . . . . 64 VAL HN . 25362 1 38 . 1 1 64 64 VAL N N 15 115.613 0.02 . . . . . . 64 VAL N . 25362 1 39 . 1 1 65 65 ILE H H 1 8.81087 0.005 . . . . . . 65 ILE HN . 25362 1 40 . 1 1 65 65 ILE N N 15 120.276 0.02 . . . . . . 65 ILE N . 25362 1 41 . 1 1 68 68 VAL H H 1 7.82739 0.005 . . . . . . 68 VAL HN . 25362 1 42 . 1 1 68 68 VAL N N 15 119.219 0.02 . . . . . . 68 VAL N . 25362 1 43 . 1 1 70 70 GLU H H 1 7.31342 0.005 . . . . . . 70 GLU HN . 25362 1 44 . 1 1 70 70 GLU N N 15 116.431 0.02 . . . . . . 70 GLU N . 25362 1 45 . 1 1 83 83 LEU H H 1 9.57141 0.005 . . . . . . 83 LEU HN . 25362 1 46 . 1 1 83 83 LEU N N 15 127.37 0.02 . . . . . . 83 LEU N . 25362 1 47 . 1 1 89 89 THR H H 1 6.91013 0.005 . . . . . . 89 THR HN . 25362 1 48 . 1 1 89 89 THR N N 15 106.996 0.02 . . . . . . 89 THR N . 25362 1 49 . 1 1 90 90 ILE H H 1 9.59169 0.005 . . . . . . 90 ILE HN . 25362 1 50 . 1 1 90 90 ILE N N 15 123.559 0.02 . . . . . . 90 ILE N . 25362 1 51 . 1 1 97 97 LYS H H 1 7.59137 0.005 . . . . . . 97 LYS HN . 25362 1 52 . 1 1 97 97 LYS N N 15 120.89 0.02 . . . . . . 97 LYS N . 25362 1 53 . 1 1 105 105 TYR H H 1 7.43193 0.005 . . . . . . 105 TYR HN . 25362 1 54 . 1 1 105 105 TYR N N 15 114.777 0.02 . . . . . . 105 TYR N . 25362 1 55 . 1 1 107 107 LEU H H 1 8.51553 0.005 . . . . . . 107 LEU HN . 25362 1 56 . 1 1 107 107 LEU N N 15 125.06 0.02 . . . . . . 107 LEU N . 25362 1 57 . 1 1 109 109 PHE H H 1 9.14435 0.005 . . . . . . 109 PHE HN . 25362 1 58 . 1 1 109 109 PHE N N 15 128.143 0.02 . . . . . . 109 PHE N . 25362 1 59 . 1 1 110 110 ASP H H 1 8.74777 0.005 . . . . . . 110 ASP HN . 25362 1 60 . 1 1 110 110 ASP N N 15 125.374 0.02 . . . . . . 110 ASP N . 25362 1 61 . 1 1 111 111 VAL H H 1 7.36771 0.005 . . . . . . 111 VAL HN . 25362 1 62 . 1 1 111 111 VAL N N 15 124.171 0.02 . . . . . . 111 VAL N . 25362 1 63 . 1 1 114 114 GLU H H 1 9.00097 0.005 . . . . . . 114 GLU HN . 25362 1 64 . 1 1 114 114 GLU N N 15 115.085 0.02 . . . . . . 114 GLU N . 25362 1 65 . 1 1 117 117 VAL H H 1 7.91783 0.005 . . . . . . 117 VAL HN . 25362 1 66 . 1 1 117 117 VAL N N 15 118.189 0.02 . . . . . . 117 VAL N . 25362 1 67 . 1 1 119 119 ARG H H 1 7.98256 0.005 . . . . . . 119 ARG HN . 25362 1 68 . 1 1 119 119 ARG N N 15 119.224 0.02 . . . . . . 119 ARG N . 25362 1 69 . 1 1 120 120 ILE H H 1 8.02931 0.005 . . . . . . 120 ILE HN . 25362 1 70 . 1 1 120 120 ILE N N 15 116.994 0.02 . . . . . . 120 ILE N . 25362 1 71 . 1 1 121 121 VAL H H 1 8.29237 0.005 . . . . . . 121 VAL HN . 25362 1 72 . 1 1 121 121 VAL N N 15 116.501 0.02 . . . . . . 121 VAL N . 25362 1 73 . 1 1 123 123 ARG H H 1 7.63082 0.005 . . . . . . 123 ARG HN . 25362 1 74 . 1 1 123 123 ARG N N 15 122.006 0.02 . . . . . . 123 ARG N . 25362 1 75 . 1 1 133 133 TYR H H 1 9.2071 0.005 . . . . . . 133 TYR HN . 25362 1 76 . 1 1 133 133 TYR N N 15 124.984 0.02 . . . . . . 133 TYR N . 25362 1 77 . 1 1 135 135 VAL H H 1 7.89732 0.005 . . . . . . 135 VAL HN . 25362 1 78 . 1 1 135 135 VAL N N 15 120.118 0.02 . . . . . . 135 VAL N . 25362 1 79 . 1 1 137 137 PHE H H 1 9.03482 0.005 . . . . . . 137 PHE HN . 25362 1 80 . 1 1 137 137 PHE N N 15 118.062 0.02 . . . . . . 137 PHE N . 25362 1 81 . 1 1 138 138 ASN H H 1 7.99134 0.005 . . . . . . 138 ASN HN . 25362 1 82 . 1 1 138 138 ASN N N 15 113.355 0.02 . . . . . . 138 ASN N . 25362 1 83 . 1 1 155 155 THR H H 1 8.22742 0.005 . . . . . . 155 THR HN . 25362 1 84 . 1 1 155 155 THR N N 15 112.679 0.02 . . . . . . 155 THR N . 25362 1 85 . 1 1 156 156 ARG H H 1 9.68585 0.005 . . . . . . 156 ARG HN . 25362 1 86 . 1 1 156 156 ARG N N 15 126.424 0.02 . . . . . . 156 ARG N . 25362 1 87 . 1 1 160 160 GLN H H 1 6.92434 0.005 . . . . . . 160 GLN HN . 25362 1 88 . 1 1 160 160 GLN N N 15 118.363 0.02 . . . . . . 160 GLN N . 25362 1 89 . 1 1 163 163 THR H H 1 7.256 0.005 . . . . . . 163 THR HN . 25362 1 90 . 1 1 163 163 THR N N 15 116.047 0.02 . . . . . . 163 THR N . 25362 1 91 . 1 1 164 164 VAL H H 1 8.53982 0.005 . . . . . . 164 VAL HN . 25362 1 92 . 1 1 164 164 VAL N N 15 123.96 0.02 . . . . . . 164 VAL N . 25362 1 93 . 1 1 165 165 ARG H H 1 8.04457 0.005 . . . . . . 165 ARG HN . 25362 1 94 . 1 1 165 165 ARG N N 15 117.7 0.02 . . . . . . 165 ARG N . 25362 1 95 . 1 1 166 166 LYS H H 1 7.41651 0.005 . . . . . . 166 LYS HN . 25362 1 96 . 1 1 166 166 LYS N N 15 119.233 0.02 . . . . . . 166 LYS N . 25362 1 97 . 1 1 167 167 ARG H H 1 8.34357 0.005 . . . . . . 167 ARG HN . 25362 1 98 . 1 1 167 167 ARG N N 15 120.091 0.02 . . . . . . 167 ARG N . 25362 1 99 . 1 1 171 171 TRP H H 1 7.97679 0.005 . . . . . . 171 TRP HN . 25362 1 100 . 1 1 171 171 TRP N N 15 120.621 0.02 . . . . . . 171 TRP N . 25362 1 101 . 1 1 172 172 HIS H H 1 8.1839 0.005 . . . . . . 172 HIS HN . 25362 1 102 . 1 1 172 172 HIS N N 15 118.108 0.02 . . . . . . 172 HIS N . 25362 1 103 . 1 1 173 173 GLN H H 1 8.37361 0.005 . . . . . . 173 GLN HN . 25362 1 104 . 1 1 173 173 GLN N N 15 114.546 0.02 . . . . . . 173 GLN N . 25362 1 105 . 1 1 176 176 ALA H H 1 7.25944 0.005 . . . . . . 176 ALA HN . 25362 1 106 . 1 1 176 176 ALA N N 15 124.744 0.02 . . . . . . 176 ALA N . 25362 1 107 . 1 1 178 178 LEU H H 1 8.81674 0.005 . . . . . . 178 LEU HN . 25362 1 108 . 1 1 178 178 LEU N N 15 117.515 0.02 . . . . . . 178 LEU N . 25362 1 109 . 1 1 179 179 ILE H H 1 8.10385 0.005 . . . . . . 179 ILE HN . 25362 1 110 . 1 1 179 179 ILE N N 15 122.742 0.02 . . . . . . 179 ILE N . 25362 1 111 . 1 1 180 180 GLY H H 1 7.59524 0.005 . . . . . . 180 GLY HN . 25362 1 112 . 1 1 180 180 GLY N N 15 109.036 0.02 . . . . . . 180 GLY N . 25362 1 113 . 1 1 181 181 TYR H H 1 7.5838 0.005 . . . . . . 181 TYR HN . 25362 1 114 . 1 1 181 181 TYR N N 15 122.869 0.02 . . . . . . 181 TYR N . 25362 1 115 . 1 1 182 182 TYR H H 1 8.93837 0.005 . . . . . . 182 TYR HN . 25362 1 116 . 1 1 182 182 TYR N N 15 116.567 0.02 . . . . . . 182 TYR N . 25362 1 117 . 1 1 186 186 ALA H H 1 8.05721 0.005 . . . . . . 186 ALA HN . 25362 1 118 . 1 1 186 186 ALA N N 15 122.511 0.02 . . . . . . 186 ALA N . 25362 1 119 . 1 1 196 196 VAL H H 1 9.23112 0.005 . . . . . . 196 VAL HN . 25362 1 120 . 1 1 196 196 VAL N N 15 125.342 0.02 . . . . . . 196 VAL N . 25362 1 121 . 1 1 200 200 LYS H H 1 6.35978 0.005 . . . . . . 200 LYS HN . 25362 1 122 . 1 1 200 200 LYS N N 15 122.517 0.02 . . . . . . 200 LYS N . 25362 1 stop_ save_