################################### # 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 51145 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'K63-linked diubiquitin (15N-labeled proximal ubiquitin)' _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' . . . 51145 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 $software_1 . . 51145 1 2 $software_2 . . 51145 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 78 78 GLN H H 1 8.884 . . 1 . . . . . 2 GLN H . 51145 1 2 . 1 . 1 78 78 GLN N N 15 123.021 . . 1 . . . . . 2 GLN N . 51145 1 3 . 1 . 1 79 79 ILE H H 1 8.256 . . 1 . . . . . 3 ILE H . 51145 1 4 . 1 . 1 79 79 ILE N N 15 115.132 . . 1 . . . . . 3 ILE N . 51145 1 5 . 1 . 1 80 80 PHE H H 1 8.573 . . 1 . . . . . 4 PHE H . 51145 1 6 . 1 . 1 80 80 PHE N N 15 118.684 . . 1 . . . . . 4 PHE N . 51145 1 7 . 1 . 1 81 81 VAL H H 1 9.255 . . 1 . . . . . 5 VAL H . 51145 1 8 . 1 . 1 81 81 VAL N N 15 121.364 . . 1 . . . . . 5 VAL N . 51145 1 9 . 1 . 1 82 82 LYS H H 1 8.947 . . 1 . . . . . 6 LYS H . 51145 1 10 . 1 . 1 82 82 LYS N N 15 128.156 . . 1 . . . . . 6 LYS N . 51145 1 11 . 1 . 1 83 83 THR H H 1 8.700 . . 1 . . . . . 7 THR H . 51145 1 12 . 1 . 1 83 83 THR N N 15 115.553 . . 1 . . . . . 7 THR N . 51145 1 13 . 1 . 1 84 84 LEU H H 1 9.096 . . 1 . . . . . 8 LEU H . 51145 1 14 . 1 . 1 84 84 LEU N N 15 121.44 . . 1 . . . . . 8 LEU N . 51145 1 15 . 1 . 1 85 85 THR H H 1 7.608 . . 1 . . . . . 9 THR H . 51145 1 16 . 1 . 1 85 85 THR N N 15 106.011 . . 1 . . . . . 9 THR N . 51145 1 17 . 1 . 1 86 86 GLY H H 1 7.798 . . 1 . . . . . 10 GLY H . 51145 1 18 . 1 . 1 86 86 GLY N N 15 109.412 . . 1 . . . . . 10 GLY N . 51145 1 19 . 1 . 1 87 87 LYS H H 1 7.241 . . 1 . . . . . 11 LYS H . 51145 1 20 . 1 . 1 87 87 LYS N N 15 122.041 . . 1 . . . . . 11 LYS N . 51145 1 21 . 1 . 1 88 88 THR H H 1 8.607 . . 1 . . . . . 12 THR H . 51145 1 22 . 1 . 1 88 88 THR N N 15 120.736 . . 1 . . . . . 12 THR N . 51145 1 23 . 1 . 1 89 89 ILE H H 1 9.530 . . 1 . . . . . 13 ILE H . 51145 1 24 . 1 . 1 89 89 ILE N N 15 127.835 . . 1 . . . . . 13 ILE N . 51145 1 25 . 1 . 1 90 90 THR H H 1 8.707 . . 1 . . . . . 14 THR H . 51145 1 26 . 1 . 1 90 90 THR N N 15 121.753 . . 1 . . . . . 14 THR N . 51145 1 27 . 1 . 1 91 91 LEU H H 1 8.700 . . 1 . . . . . 15 LEU H . 51145 1 28 . 1 . 1 91 91 LEU N N 15 125.223 . . 1 . . . . . 15 LEU N . 51145 1 29 . 1 . 1 92 92 GLU H H 1 8.100 . . 1 . . . . . 16 GLU H . 51145 1 30 . 1 . 1 92 92 GLU N N 15 122.727 . . 1 . . . . . 16 GLU N . 51145 1 31 . 1 . 1 93 93 VAL H H 1 8.891 . . 1 . . . . . 17 VAL H . 51145 1 32 . 1 . 1 93 93 VAL N N 15 117.652 . . 1 . . . . . 17 VAL N . 51145 1 33 . 1 . 1 94 94 GLU H H 1 8.629 . . 1 . . . . . 18 GLU H . 51145 1 34 . 1 . 1 94 94 GLU N N 15 119.412 . . 1 . . . . . 18 GLU N . 51145 1 35 . 1 . 1 96 96 SER H H 1 6.993 . . 1 . . . . . 20 SER H . 51145 1 36 . 1 . 1 96 96 SER N N 15 103.511 . . 1 . . . . . 20 SER N . 51145 1 37 . 1 . 1 97 97 ASP H H 1 8.019 . . 1 . . . . . 21 ASP H . 51145 1 38 . 1 . 1 97 97 ASP N N 15 124.047 . . 1 . . . . . 21 ASP N . 51145 1 39 . 1 . 1 98 98 THR H H 1 7.836 . . 1 . . . . . 22 THR H . 51145 1 40 . 1 . 1 98 98 THR N N 15 109.081 . . 1 . . . . . 22 THR N . 51145 1 41 . 1 . 1 99 99 ILE H H 1 8.488 . . 1 . . . . . 23 ILE H . 51145 1 42 . 1 . 1 99 99 ILE N N 15 121.411 . . 1 . . . . . 23 ILE N . 51145 1 43 . 1 . 1 101 101 ASN H H 1 7.893 . . 1 . . . . . 25 ASN H . 51145 1 44 . 1 . 1 101 101 ASN N N 15 121.463 . . 1 . . . . . 25 ASN N . 51145 1 45 . 1 . 1 102 102 VAL H H 1 8.076 . . 1 . . . . . 26 VAL H . 51145 1 46 . 1 . 1 102 102 VAL N N 15 122.358 . . 1 . . . . . 26 VAL N . 51145 1 47 . 1 . 1 103 103 LYS H H 1 8.519 . . 1 . . . . . 27 LYS H . 51145 1 48 . 1 . 1 103 103 LYS N N 15 119.10 . . 1 . . . . . 27 LYS N . 51145 1 49 . 1 . 1 104 104 ALA H H 1 7.931 . . 1 . . . . . 28 ALA H . 51145 1 50 . 1 . 1 104 104 ALA N N 15 123.536 . . 1 . . . . . 28 ALA N . 51145 1 51 . 1 . 1 105 105 LYS H H 1 7.825 . . 1 . . . . . 29 LYS H . 51145 1 52 . 1 . 1 105 105 LYS N N 15 120.401 . . 1 . . . . . 29 LYS N . 51145 1 53 . 1 . 1 106 106 ILE H H 1 8.251 . . 1 . . . . . 30 ILE H . 51145 1 54 . 1 . 1 106 106 ILE N N 15 121.524 . . 1 . . . . . 30 ILE N . 51145 1 55 . 1 . 1 107 107 GLN H H 1 8.514 . . 1 . . . . . 31 GLN H . 51145 1 56 . 1 . 1 107 107 GLN N N 15 123.630 . . 1 . . . . . 31 GLN N . 51145 1 57 . 1 . 1 108 108 ASP H H 1 8.002 . . 1 . . . . . 32 ASP H . 51145 1 58 . 1 . 1 108 108 ASP N N 15 119.942 . . 1 . . . . . 32 ASP N . 51145 1 59 . 1 . 1 109 109 LYS H H 1 7.411 . . 1 . . . . . 33 LYS H . 51145 1 60 . 1 . 1 109 109 LYS N N 15 115.698 . . 1 . . . . . 33 LYS N . 51145 1 61 . 1 . 1 110 110 GLU H H 1 8.688 . . 1 . . . . . 34 GLU H . 51145 1 62 . 1 . 1 110 110 GLU N N 15 114.405 . . 1 . . . . . 34 GLU N . 51145 1 63 . 1 . 1 111 111 GLY H H 1 8.455 . . 1 . . . . . 35 GLY H . 51145 1 64 . 1 . 1 111 111 GLY N N 15 109.017 . . 1 . . . . . 35 GLY N . 51145 1 65 . 1 . 1 115 115 ASP H H 1 8.498 . . 1 . . . . . 39 ASP H . 51145 1 66 . 1 . 1 115 115 ASP N N 15 113.737 . . 1 . . . . . 39 ASP N . 51145 1 67 . 1 . 1 116 116 GLN H H 1 7.776 . . 1 . . . . . 40 GLN H . 51145 1 68 . 1 . 1 116 116 GLN N N 15 116.951 . . 1 . . . . . 40 GLN N . 51145 1 69 . 1 . 1 117 117 GLN H H 1 7.445 . . 1 . . . . . 41 GLN H . 51145 1 70 . 1 . 1 117 117 GLN N N 15 118.151 . . 1 . . . . . 41 GLN N . 51145 1 71 . 1 . 1 118 118 ARG H H 1 8.471 . . 1 . . . . . 42 ARG H . 51145 1 72 . 1 . 1 118 118 ARG N N 15 123.273 . . 1 . . . . . 42 ARG N . 51145 1 73 . 1 . 1 119 119 LEU H H 1 8.759 . . 1 . . . . . 43 LEU H . 51145 1 74 . 1 . 1 119 119 LEU N N 15 124.550 . . 1 . . . . . 43 LEU N . 51145 1 75 . 1 . 1 120 120 ILE H H 1 9.105 . . 1 . . . . . 44 ILE H . 51145 1 76 . 1 . 1 120 120 ILE N N 15 122.531 . . 1 . . . . . 44 ILE N . 51145 1 77 . 1 . 1 121 121 PHE H H 1 8.791 . . 1 . . . . . 45 PHE H . 51145 1 78 . 1 . 1 121 121 PHE N N 15 124.905 . . 1 . . . . . 45 PHE N . 51145 1 79 . 1 . 1 122 122 ALA H H 1 8.966 . . 1 . . . . . 46 ALA H . 51145 1 80 . 1 . 1 122 122 ALA N N 15 133.13 . . 1 . . . . . 46 ALA N . 51145 1 81 . 1 . 1 123 123 GLY H H 1 8.062 . . 1 . . . . . 47 GLY H . 51145 1 82 . 1 . 1 123 123 GLY N N 15 102.53 . . 1 . . . . . 47 GLY N . 51145 1 83 . 1 . 1 124 124 LYS H H 1 7.924 . . 1 . . . . . 48 LYS H . 51145 1 84 . 1 . 1 124 124 LYS N N 15 122.155 . . 1 . . . . . 48 LYS N . 51145 1 85 . 1 . 1 125 125 GLN H H 1 8.616 . . 1 . . . . . 49 GLN H . 51145 1 86 . 1 . 1 125 125 GLN N N 15 123.299 . . 1 . . . . . 49 GLN N . 51145 1 87 . 1 . 1 126 126 LEU H H 1 8.536 . . 1 . . . . . 50 LEU H . 51145 1 88 . 1 . 1 126 126 LEU N N 15 125.793 . . 1 . . . . . 50 LEU N . 51145 1 89 . 1 . 1 127 127 GLU H H 1 8.370 . . 1 . . . . . 51 GLU H . 51145 1 90 . 1 . 1 127 127 GLU N N 15 123.264 . . 1 . . . . . 51 GLU N . 51145 1 91 . 1 . 1 128 128 ASP H H 1 8.142 . . 1 . . . . . 52 ASP H . 51145 1 92 . 1 . 1 128 128 ASP N N 15 120.583 . . 1 . . . . . 52 ASP N . 51145 1 93 . 1 . 1 130 130 ARG H H 1 7.439 . . 1 . . . . . 54 ARG H . 51145 1 94 . 1 . 1 130 130 ARG N N 15 119.530 . . 1 . . . . . 54 ARG N . 51145 1 95 . 1 . 1 131 131 THR H H 1 8.795 . . 1 . . . . . 55 THR H . 51145 1 96 . 1 . 1 131 131 THR N N 15 108.917 . . 1 . . . . . 55 THR N . 51145 1 97 . 1 . 1 132 132 LEU H H 1 8.110 . . 1 . . . . . 56 LEU H . 51145 1 98 . 1 . 1 132 132 LEU N N 15 118.146 . . 1 . . . . . 56 LEU N . 51145 1 99 . 1 . 1 133 133 SER H H 1 8.435 . . 1 . . . . . 57 SER H . 51145 1 100 . 1 . 1 133 133 SER N N 15 113.548 . . 1 . . . . . 57 SER N . 51145 1 101 . 1 . 1 134 134 ASP H H 1 7.905 . . 1 . . . . . 58 ASP H . 51145 1 102 . 1 . 1 134 134 ASP N N 15 124.676 . . 1 . . . . . 58 ASP N . 51145 1 103 . 1 . 1 135 135 TYR H H 1 7.220 . . 1 . . . . . 59 TYR H . 51145 1 104 . 1 . 1 135 135 TYR N N 15 115.892 . . 1 . . . . . 59 TYR N . 51145 1 105 . 1 . 1 136 136 ASN H H 1 8.114 . . 1 . . . . . 60 ASN H . 51145 1 106 . 1 . 1 136 136 ASN N N 15 115.982 . . 1 . . . . . 60 ASN N . 51145 1 107 . 1 . 1 137 137 ILE H H 1 7.214 . . 1 . . . . . 61 ILE H . 51145 1 108 . 1 . 1 137 137 ILE N N 15 119.035 . . 1 . . . . . 61 ILE N . 51145 1 109 . 1 . 1 138 138 GLN H H 1 7.597 . . 1 . . . . . 62 GLN H . 51145 1 110 . 1 . 1 138 138 GLN N N 15 125.138 . . 1 . . . . . 62 GLN N . 51145 1 111 . 1 . 1 139 139 LYS H H 1 8.386 . . 1 . . . . . 63 LYS H . 51145 1 112 . 1 . 1 139 139 LYS N N 15 121.037 . . 1 . . . . . 63 LYS N . 51145 1 113 . 1 . 1 140 140 GLU H H 1 9.222 . . 1 . . . . . 64 GLU H . 51145 1 114 . 1 . 1 140 140 GLU N N 15 114.50 . . 1 . . . . . 64 GLU N . 51145 1 115 . 1 . 1 141 141 SER H H 1 7.650 . . 1 . . . . . 65 SER H . 51145 1 116 . 1 . 1 141 141 SER N N 15 115.037 . . 1 . . . . . 65 SER N . 51145 1 117 . 1 . 1 142 142 THR H H 1 8.668 . . 1 . . . . . 66 THR H . 51145 1 118 . 1 . 1 142 142 THR N N 15 117.61 . . 1 . . . . . 66 THR N . 51145 1 119 . 1 . 1 143 143 LEU H H 1 9.371 . . 1 . . . . . 67 LEU H . 51145 1 120 . 1 . 1 143 143 LEU N N 15 127.925 . . 1 . . . . . 67 LEU N . 51145 1 121 . 1 . 1 144 144 HIS H H 1 9.183 . . 1 . . . . . 68 HIS H . 51145 1 122 . 1 . 1 144 144 HIS N N 15 119.764 . . 1 . . . . . 68 HIS N . 51145 1 123 . 1 . 1 145 145 LEU H H 1 8.246 . . 1 . . . . . 69 LEU H . 51145 1 124 . 1 . 1 145 145 LEU N N 15 123.849 . . 1 . . . . . 69 LEU N . 51145 1 125 . 1 . 1 146 146 VAL H H 1 9.139 . . 1 . . . . . 70 VAL H . 51145 1 126 . 1 . 1 146 146 VAL N N 15 126.877 . . 1 . . . . . 70 VAL N . 51145 1 127 . 1 . 1 147 147 LEU H H 1 8.085 . . 1 . . . . . 71 LEU H . 51145 1 128 . 1 . 1 147 147 LEU N N 15 123.31 . . 1 . . . . . 71 LEU N . 51145 1 129 . 1 . 1 148 148 ARG H H 1 8.564 . . 1 . . . . . 72 ARG H . 51145 1 130 . 1 . 1 148 148 ARG N N 15 123.775 . . 1 . . . . . 72 ARG N . 51145 1 131 . 1 . 1 149 149 LEU H H 1 8.376 . . 1 . . . . . 73 LEU H . 51145 1 132 . 1 . 1 149 149 LEU N N 15 124.712 . . 1 . . . . . 73 LEU N . 51145 1 133 . 1 . 1 150 150 ARG H H 1 8.414 . . 1 . . . . . 74 ARG H . 51145 1 134 . 1 . 1 150 150 ARG N N 15 121.936 . . 1 . . . . . 74 ARG N . 51145 1 135 . 1 . 1 151 151 GLY H H 1 8.481 . . 1 . . . . . 75 GLY H . 51145 1 136 . 1 . 1 151 151 GLY N N 15 110.763 . . 1 . . . . . 75 GLY N . 51145 1 137 . 1 . 1 152 152 GLY H H 1 8.192 . . 1 . . . . . 76 GLY H . 51145 1 138 . 1 . 1 152 152 GLY N N 15 109.408 . . 1 . . . . . 76 GLY N . 51145 1 139 . 1 . 1 153 153 ASP H H 1 7.933 . . 1 . . . . . 77 ASP H . 51145 1 140 . 1 . 1 153 153 ASP N N 15 125.798 . . 1 . . . . . 77 ASP N . 51145 1 stop_ save_