################################### # 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 50948 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name "1H, 15N, CA, CB and C' chemical shift of Nb-SUMO1" _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' . . . 50948 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 . . 50948 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 21 21 MET H H 1 9.205 0.00 . . . . . . . 1 MET H . 50948 1 2 . 1 . 1 21 21 MET N N 15 120.707 0.00 . . . . . . . 1 MET N . 50948 1 3 . 1 . 1 22 22 LEU H H 1 8.495 0.00 . . . . . . . 2 LEU H . 50948 1 4 . 1 . 1 22 22 LEU N N 15 124.112 0.00 . . . . . . . 2 LEU N . 50948 1 5 . 1 . 1 23 23 ILE H H 1 8.981 0.00 . . . . . . . 3 ILE H . 50948 1 6 . 1 . 1 23 23 ILE N N 15 120.637 0.00 . . . . . . . 3 ILE N . 50948 1 7 . 1 . 1 24 24 LYS H H 1 8.508 0.00 . . . . . . . 4 LYS H . 50948 1 8 . 1 . 1 24 24 LYS N N 15 118.387 0.00 . . . . . . . 4 LYS N . 50948 1 9 . 1 . 1 25 25 VAL H H 1 9.025 0.00 . . . . . . . 5 VAL H . 50948 1 10 . 1 . 1 25 25 VAL N N 15 121.619 0.00 . . . . . . . 5 VAL N . 50948 1 11 . 1 . 1 26 26 LYS H H 1 9.074 0.00 . . . . . . . 6 LYS H . 50948 1 12 . 1 . 1 26 26 LYS N N 15 128.273 0.00 . . . . . . . 6 LYS N . 50948 1 13 . 1 . 1 27 27 THR H H 1 8.847 0.00 . . . . . . . 7 THR H . 50948 1 14 . 1 . 1 27 27 THR N N 15 116.719 0.00 . . . . . . . 7 THR N . 50948 1 15 . 1 . 1 28 28 LEU H H 1 9.130 0.00 . . . . . . . 8 LEU H . 50948 1 16 . 1 . 1 28 28 LEU N N 15 121.134 0.00 . . . . . . . 8 LEU N . 50948 1 17 . 1 . 1 29 29 THR H H 1 7.666 0.00 . . . . . . . 9 THR H . 50948 1 18 . 1 . 1 29 29 THR N N 15 107.055 0.00 . . . . . . . 9 THR N . 50948 1 19 . 1 . 1 30 30 GLY H H 1 7.914 0.00 . . . . . . . 10 GLY H . 50948 1 20 . 1 . 1 30 30 GLY N N 15 109.842 0.00 . . . . . . . 10 GLY N . 50948 1 21 . 1 . 1 31 31 LYS H H 1 7.206 0.00 . . . . . . . 11 LYS H . 50948 1 22 . 1 . 1 31 31 LYS N N 15 121.967 0.00 . . . . . . . 11 LYS N . 50948 1 23 . 1 . 1 32 32 GLU H H 1 8.609 0.00 . . . . . . . 12 GLU H . 50948 1 24 . 1 . 1 32 32 GLU N N 15 124.105 0.00 . . . . . . . 12 GLU N . 50948 1 25 . 1 . 1 33 33 ILE H H 1 9.165 0.00 . . . . . . . 13 ILE H . 50948 1 26 . 1 . 1 33 33 ILE N N 15 124.354 0.00 . . . . . . . 13 ILE N . 50948 1 27 . 1 . 1 34 34 GLU H H 1 8.671 0.00 . . . . . . . 14 GLU H . 50948 1 28 . 1 . 1 34 34 GLU N N 15 126.145 0.00 . . . . . . . 14 GLU N . 50948 1 29 . 1 . 1 35 35 ILE H H 1 8.704 0.00 . . . . . . . 15 ILE H . 50948 1 30 . 1 . 1 35 35 ILE N N 15 122.087 0.00 . . . . . . . 15 ILE N . 50948 1 31 . 1 . 1 36 36 ASP H H 1 8.342 0.00 . . . . . . . 16 ASP H . 50948 1 32 . 1 . 1 36 36 ASP N N 15 124.301 0.00 . . . . . . . 16 ASP N . 50948 1 33 . 1 . 1 37 37 ILE H H 1 8.881 0.00 . . . . . . . 17 ILE H . 50948 1 34 . 1 . 1 37 37 ILE N N 15 116.857 0.00 . . . . . . . 17 ILE N . 50948 1 35 . 1 . 1 38 38 GLU H H 1 8.391 0.00 . . . . . . . 18 GLU H . 50948 1 36 . 1 . 1 38 38 GLU N N 15 119.589 0.00 . . . . . . . 18 GLU N . 50948 1 37 . 1 . 1 40 40 THR H H 1 6.729 0.00 . . . . . . . 20 THR H . 50948 1 38 . 1 . 1 40 40 THR N N 15 98.669 0.00 . . . . . . . 20 THR N . 50948 1 39 . 1 . 1 41 41 ASP H H 1 7.815 0.00 . . . . . . . 21 ASP H . 50948 1 40 . 1 . 1 41 41 ASP N N 15 123.175 0.00 . . . . . . . 21 ASP N . 50948 1 41 . 1 . 1 42 42 LYS H H 1 8.548 0.00 . . . . . . . 22 LYS H . 50948 1 42 . 1 . 1 42 42 LYS N N 15 119.765 0.00 . . . . . . . 22 LYS N . 50948 1 43 . 1 . 1 43 43 VAL H H 1 9.221 0.00 . . . . . . . 23 VAL H . 50948 1 44 . 1 . 1 43 43 VAL N N 15 125.673 0.00 . . . . . . . 23 VAL N . 50948 1 45 . 1 . 1 44 44 GLU H H 1 8.615 0.00 . . . . . . . 24 GLU H . 50948 1 46 . 1 . 1 44 44 GLU N N 15 117.799 0.00 . . . . . . . 24 GLU N . 50948 1 47 . 1 . 1 45 45 ARG H H 1 7.403 0.00 . . . . . . . 25 ARG H . 50948 1 48 . 1 . 1 45 45 ARG N N 15 119.177 0.00 . . . . . . . 25 ARG N . 50948 1 49 . 1 . 1 46 46 ILE H H 1 7.814 0.00 . . . . . . . 26 ILE H . 50948 1 50 . 1 . 1 46 46 ILE N N 15 120.458 0.00 . . . . . . . 26 ILE N . 50948 1 51 . 1 . 1 47 47 LYS H H 1 7.767 0.00 . . . . . . . 27 LYS H . 50948 1 52 . 1 . 1 47 47 LYS N N 15 116.813 0.00 . . . . . . . 27 LYS N . 50948 1 53 . 1 . 1 48 48 GLU H H 1 7.763 0.00 . . . . . . . 28 GLU H . 50948 1 54 . 1 . 1 48 48 GLU N N 15 120.736 0.00 . . . . . . . 28 GLU N . 50948 1 55 . 1 . 1 49 49 ARG H H 1 8.105 0.00 . . . . . . . 29 ARG H . 50948 1 56 . 1 . 1 49 49 ARG N N 15 120.253 0.00 . . . . . . . 29 ARG N . 50948 1 57 . 1 . 1 50 50 VAL H H 1 8.284 0.00 . . . . . . . 30 VAL H . 50948 1 58 . 1 . 1 50 50 VAL N N 15 121.073 0.00 . . . . . . . 30 VAL N . 50948 1 59 . 1 . 1 52 52 GLU H H 1 7.961 0.00 . . . . . . . 32 GLU H . 50948 1 60 . 1 . 1 52 52 GLU N N 15 119.370 0.00 . . . . . . . 32 GLU N . 50948 1 61 . 1 . 1 53 53 LYS H H 1 7.305 0.00 . . . . . . . 33 LYS H . 50948 1 62 . 1 . 1 53 53 LYS N N 15 115.115 0.00 . . . . . . . 33 LYS N . 50948 1 63 . 1 . 1 54 54 GLU H H 1 8.648 0.00 . . . . . . . 34 GLU H . 50948 1 64 . 1 . 1 54 54 GLU N N 15 115.529 0.00 . . . . . . . 34 GLU N . 50948 1 65 . 1 . 1 55 55 GLY H H 1 8.605 0.00 . . . . . . . 35 GLY H . 50948 1 66 . 1 . 1 55 55 GLY N N 15 108.881 0.00 . . . . . . . 35 GLY N . 50948 1 67 . 1 . 1 56 56 ILE H H 1 6.288 0.00 . . . . . . . 36 ILE H . 50948 1 68 . 1 . 1 56 56 ILE N N 15 120.414 0.00 . . . . . . . 36 ILE N . 50948 1 69 . 1 . 1 59 59 GLN H H 1 8.834 0.00 . . . . . . . 39 GLN H . 50948 1 70 . 1 . 1 59 59 GLN N N 15 114.154 0.00 . . . . . . . 39 GLN N . 50948 1 71 . 1 . 1 60 60 GLU H H 1 7.925 0.00 . . . . . . . 40 GLU H . 50948 1 72 . 1 . 1 60 60 GLU N N 15 117.744 0.00 . . . . . . . 40 GLU N . 50948 1 73 . 1 . 1 62 62 ARG H H 1 8.591 0.00 . . . . . . . 42 ARG H . 50948 1 74 . 1 . 1 62 62 ARG N N 15 122.554 0.00 . . . . . . . 42 ARG N . 50948 1 75 . 1 . 1 63 63 LEU H H 1 8.462 0.00 . . . . . . . 43 LEU H . 50948 1 76 . 1 . 1 63 63 LEU N N 15 123.020 0.00 . . . . . . . 43 LEU N . 50948 1 77 . 1 . 1 64 64 ILE H H 1 9.266 0.00 . . . . . . . 44 ILE H . 50948 1 78 . 1 . 1 64 64 ILE N N 15 123.454 0.00 . . . . . . . 44 ILE N . 50948 1 79 . 1 . 1 65 65 TYR H H 1 8.746 0.00 . . . . . . . 45 TYR H . 50948 1 80 . 1 . 1 65 65 TYR N N 15 124.917 0.00 . . . . . . . 45 TYR N . 50948 1 81 . 1 . 1 67 67 GLY H H 1 8.353 0.00 . . . . . . . 47 GLY H . 50948 1 82 . 1 . 1 67 67 GLY N N 15 103.521 0.00 . . . . . . . 47 GLY N . 50948 1 83 . 1 . 1 68 68 LYS H H 1 7.783 0.00 . . . . . . . 48 LYS H . 50948 1 84 . 1 . 1 68 68 LYS N N 15 121.157 0.00 . . . . . . . 48 LYS N . 50948 1 85 . 1 . 1 69 69 GLN H H 1 8.799 0.00 . . . . . . . 49 GLN H . 50948 1 86 . 1 . 1 69 69 GLN N N 15 123.295 0.00 . . . . . . . 49 GLN N . 50948 1 87 . 1 . 1 70 70 MET H H 1 8.602 0.00 . . . . . . . 50 MET H . 50948 1 88 . 1 . 1 70 70 MET N N 15 125.497 0.00 . . . . . . . 50 MET N . 50948 1 89 . 1 . 1 71 71 ASN H H 1 8.644 0.00 . . . . . . . 51 ASN H . 50948 1 90 . 1 . 1 71 71 ASN N N 15 123.063 0.00 . . . . . . . 51 ASN N . 50948 1 91 . 1 . 1 72 72 ASP H H 1 8.494 0.00 . . . . . . . 52 ASP H . 50948 1 92 . 1 . 1 72 72 ASP N N 15 123.468 0.00 . . . . . . . 52 ASP N . 50948 1 93 . 1 . 1 73 73 GLU H H 1 8.748 0.00 . . . . . . . 53 GLU H . 50948 1 94 . 1 . 1 73 73 GLU N N 15 114.067 0.00 . . . . . . . 53 GLU N . 50948 1 95 . 1 . 1 74 74 LYS H H 1 7.553 0.00 . . . . . . . 54 LYS H . 50948 1 96 . 1 . 1 74 74 LYS N N 15 120.428 0.00 . . . . . . . 54 LYS N . 50948 1 97 . 1 . 1 75 75 THR H H 1 9.166 0.00 . . . . . . . 55 THR H . 50948 1 98 . 1 . 1 75 75 THR N N 15 108.474 0.00 . . . . . . . 55 THR N . 50948 1 99 . 1 . 1 76 76 ALA H H 1 8.325 0.00 . . . . . . . 56 ALA H . 50948 1 100 . 1 . 1 76 76 ALA N N 15 121.170 0.00 . . . . . . . 56 ALA N . 50948 1 101 . 1 . 1 77 77 ALA H H 1 8.462 0.00 . . . . . . . 57 ALA H . 50948 1 102 . 1 . 1 77 77 ALA N N 15 119.804 0.00 . . . . . . . 57 ALA N . 50948 1 103 . 1 . 1 78 78 ASP H H 1 7.921 0.00 . . . . . . . 58 ASP H . 50948 1 104 . 1 . 1 78 78 ASP N N 15 120.518 0.00 . . . . . . . 58 ASP N . 50948 1 105 . 1 . 1 79 79 TYR H H 1 7.351 0.00 . . . . . . . 59 TYR H . 50948 1 106 . 1 . 1 79 79 TYR N N 15 116.021 0.00 . . . . . . . 59 TYR N . 50948 1 107 . 1 . 1 80 80 LYS H H 1 7.978 0.00 . . . . . . . 60 LYS H . 50948 1 108 . 1 . 1 80 80 LYS N N 15 115.433 0.00 . . . . . . . 60 LYS N . 50948 1 109 . 1 . 1 81 81 ILE H H 1 7.106 0.00 . . . . . . . 61 ILE H . 50948 1 110 . 1 . 1 81 81 ILE N N 15 118.237 0.00 . . . . . . . 61 ILE N . 50948 1 111 . 1 . 1 82 82 LEU H H 1 7.542 0.00 . . . . . . . 62 LEU H . 50948 1 112 . 1 . 1 82 82 LEU N N 15 125.586 0.00 . . . . . . . 62 LEU N . 50948 1 113 . 1 . 1 83 83 GLY H H 1 8.677 0.00 . . . . . . . 63 GLY H . 50948 1 114 . 1 . 1 83 83 GLY N N 15 107.566 0.00 . . . . . . . 63 GLY N . 50948 1 115 . 1 . 1 84 84 GLY H H 1 9.284 0.00 . . . . . . . 64 GLY H . 50948 1 116 . 1 . 1 84 84 GLY N N 15 113.593 0.00 . . . . . . . 64 GLY N . 50948 1 117 . 1 . 1 85 85 SER H H 1 8.117 0.00 . . . . . . . 65 SER H . 50948 1 118 . 1 . 1 85 85 SER N N 15 117.751 0.00 . . . . . . . 65 SER N . 50948 1 119 . 1 . 1 86 86 VAL H H 1 8.423 0.00 . . . . . . . 66 VAL H . 50948 1 120 . 1 . 1 86 86 VAL N N 15 121.245 0.00 . . . . . . . 66 VAL N . 50948 1 121 . 1 . 1 87 87 LEU H H 1 9.226 0.00 . . . . . . . 67 LEU H . 50948 1 122 . 1 . 1 87 87 LEU N N 15 128.037 0.00 . . . . . . . 67 LEU N . 50948 1 123 . 1 . 1 88 88 HIS H H 1 9.089 0.00 . . . . . . . 68 HIS H . 50948 1 124 . 1 . 1 88 88 HIS N N 15 119.878 0.00 . . . . . . . 68 HIS N . 50948 1 125 . 1 . 1 89 89 LEU H H 1 8.225 0.00 . . . . . . . 69 LEU H . 50948 1 126 . 1 . 1 89 89 LEU N N 15 123.975 0.00 . . . . . . . 69 LEU N . 50948 1 127 . 1 . 1 91 91 LEU H H 1 8.139 0.00 . . . . . . . 71 LEU H . 50948 1 128 . 1 . 1 91 91 LEU N N 15 122.878 0.00 . . . . . . . 71 LEU N . 50948 1 129 . 1 . 1 92 92 ALA H H 1 8.527 0.00 . . . . . . . 72 ALA H . 50948 1 130 . 1 . 1 92 92 ALA N N 15 126.223 0.00 . . . . . . . 72 ALA N . 50948 1 131 . 1 . 1 93 93 LEU H H 1 8.216 0.00 . . . . . . . 73 LEU H . 50948 1 132 . 1 . 1 93 93 LEU N N 15 121.625 0.00 . . . . . . . 73 LEU N . 50948 1 133 . 1 . 1 94 94 ARG H H 1 8.534 0.00 . . . . . . . 74 ARG H . 50948 1 134 . 1 . 1 94 94 ARG N N 15 122.775 0.00 . . . . . . . 74 ARG N . 50948 1 135 . 1 . 1 95 95 GLY H H 1 8.498 0.00 . . . . . . . 75 GLY H . 50948 1 136 . 1 . 1 95 95 GLY N N 15 111.521 0.00 . . . . . . . 75 GLY N . 50948 1 137 . 1 . 1 96 96 GLY H H 1 7.931 0.00 . . . . . . . 76 GLY H . 50948 1 138 . 1 . 1 96 96 GLY N N 15 115.197 0.00 . . . . . . . 76 GLY N . 50948 1 stop_ save_