################################### # 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 51146 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'K63-linked diubiquitin (15N-labeled distal 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' . . . 51146 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 . . 51146 1 2 $software_2 . . 51146 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 2 2 GLN H H 1 8.84116 . . 1 . . . . . 2 GLN H . 51146 1 2 . 1 . 1 2 2 GLN N N 15 122.94554 . . 1 . . . . . 2 GLN N . 51146 1 3 . 1 . 1 3 3 ILE H H 1 8.26159 . . 1 . . . . . 3 ILE H . 51146 1 4 . 1 . 1 3 3 ILE N N 15 115.09684 . . 1 . . . . . 3 ILE N . 51146 1 5 . 1 . 1 4 4 PHE H H 1 8.56740 . . 1 . . . . . 4 PHE H . 51146 1 6 . 1 . 1 4 4 PHE N N 15 118.64521 . . 1 . . . . . 4 PHE N . 51146 1 7 . 1 . 1 5 5 VAL H H 1 9.26014 . . 1 . . . . . 5 VAL H . 51146 1 8 . 1 . 1 5 5 VAL N N 15 121.39244 . . 1 . . . . . 5 VAL N . 51146 1 9 . 1 . 1 6 6 LYS H H 1 8.95413 . . 1 . . . . . 6 LYS H . 51146 1 10 . 1 . 1 6 6 LYS N N 15 128.12178 . . 1 . . . . . 6 LYS N . 51146 1 11 . 1 . 1 7 7 THR H H 1 8.69688 . . 1 . . . . . 7 THR H . 51146 1 12 . 1 . 1 7 7 THR N N 15 115.46895 . . 1 . . . . . 7 THR N . 51146 1 13 . 1 . 1 8 8 LEU H H 1 9.10615 . . 1 . . . . . 8 LEU H . 51146 1 14 . 1 . 1 8 8 LEU N N 15 121.46027 . . 1 . . . . . 8 LEU N . 51146 1 15 . 1 . 1 9 9 THR H H 1 7.60751 . . 1 . . . . . 9 THR H . 51146 1 16 . 1 . 1 9 9 THR N N 15 105.96179 . . 1 . . . . . 9 THR N . 51146 1 17 . 1 . 1 10 10 GLY H H 1 7.79719 . . 1 . . . . . 10 GLY H . 51146 1 18 . 1 . 1 10 10 GLY N N 15 109.40525 . . 1 . . . . . 10 GLY N . 51146 1 19 . 1 . 1 11 11 LYS H H 1 7.24013 . . 1 . . . . . 11 LYS H . 51146 1 20 . 1 . 1 11 11 LYS N N 15 122.06744 . . 1 . . . . . 11 LYS N . 51146 1 21 . 1 . 1 12 12 THR H H 1 8.60545 . . 1 . . . . . 12 THR H . 51146 1 22 . 1 . 1 12 12 THR N N 15 120.72491 . . 1 . . . . . 12 THR N . 51146 1 23 . 1 . 1 13 13 ILE H H 1 9.53672 . . 1 . . . . . 13 ILE H . 51146 1 24 . 1 . 1 13 13 ILE N N 15 127.94230 . . 1 . . . . . 13 ILE N . 51146 1 25 . 1 . 1 14 14 THR H H 1 8.70909 . . 1 . . . . . 14 THR H . 51146 1 26 . 1 . 1 14 14 THR N N 15 121.82252 . . 1 . . . . . 14 THR N . 51146 1 27 . 1 . 1 15 15 LEU H H 1 8.69043 . . 1 . . . . . 15 LEU H . 51146 1 28 . 1 . 1 15 15 LEU N N 15 125.20701 . . 1 . . . . . 15 LEU N . 51146 1 29 . 1 . 1 16 16 GLU H H 1 8.09282 . . 1 . . . . . 16 GLU H . 51146 1 30 . 1 . 1 16 16 GLU N N 15 122.72992 . . 1 . . . . . 16 GLU N . 51146 1 31 . 1 . 1 17 17 VAL H H 1 8.89424 . . 1 . . . . . 17 VAL H . 51146 1 32 . 1 . 1 17 17 VAL N N 15 117.64578 . . 1 . . . . . 17 VAL N . 51146 1 33 . 1 . 1 18 18 GLU H H 1 8.62143 . . 1 . . . . . 18 GLU H . 51146 1 34 . 1 . 1 18 18 GLU N N 15 119.38636 . . 1 . . . . . 18 GLU N . 51146 1 35 . 1 . 1 20 20 SER H H 1 6.99439 . . 1 . . . . . 20 SER H . 51146 1 36 . 1 . 1 20 20 SER N N 15 103.52669 . . 1 . . . . . 20 SER N . 51146 1 37 . 1 . 1 21 21 ASP H H 1 8.01958 . . 1 . . . . . 21 ASP H . 51146 1 38 . 1 . 1 21 21 ASP N N 15 124.05037 . . 1 . . . . . 21 ASP N . 51146 1 39 . 1 . 1 22 22 THR H H 1 7.84336 . . 1 . . . . . 22 THR H . 51146 1 40 . 1 . 1 22 22 THR N N 15 109.08937 . . 1 . . . . . 22 THR N . 51146 1 41 . 1 . 1 23 23 ILE H H 1 8.47944 . . 1 . . . . . 23 ILE H . 51146 1 42 . 1 . 1 23 23 ILE N N 15 121.36938 . . 1 . . . . . 23 ILE N . 51146 1 43 . 1 . 1 25 25 ASN H H 1 7.88720 . . 1 . . . . . 25 ASN H . 51146 1 44 . 1 . 1 25 25 ASN N N 15 121.53176 . . 1 . . . . . 25 ASN N . 51146 1 45 . 1 . 1 26 26 VAL H H 1 8.06592 . . 1 . . . . . 26 VAL H . 51146 1 46 . 1 . 1 26 26 VAL N N 15 122.35395 . . 1 . . . . . 26 VAL N . 51146 1 47 . 1 . 1 27 27 LYS H H 1 8.51979 . . 1 . . . . . 27 LYS H . 51146 1 48 . 1 . 1 27 27 LYS N N 15 119.09816 . . 1 . . . . . 27 LYS N . 51146 1 49 . 1 . 1 28 28 ALA H H 1 7.92752 . . 1 . . . . . 28 ALA H . 51146 1 50 . 1 . 1 28 28 ALA N N 15 123.53078 . . 1 . . . . . 28 ALA N . 51146 1 51 . 1 . 1 29 29 LYS H H 1 7.82784 . . 1 . . . . . 29 LYS H . 51146 1 52 . 1 . 1 29 29 LYS N N 15 120.38114 . . 1 . . . . . 29 LYS N . 51146 1 53 . 1 . 1 30 30 ILE H H 1 8.24969 . . 1 . . . . . 30 ILE H . 51146 1 54 . 1 . 1 30 30 ILE N N 15 121.50630 . . 1 . . . . . 30 ILE N . 51146 1 55 . 1 . 1 31 31 GLN H H 1 8.51088 . . 1 . . . . . 31 GLN H . 51146 1 56 . 1 . 1 31 31 GLN N N 15 123.62776 . . 1 . . . . . 31 GLN N . 51146 1 57 . 1 . 1 32 32 ASP H H 1 8.00330 . . 1 . . . . . 32 ASP H . 51146 1 58 . 1 . 1 32 32 ASP N N 15 119.94750 . . 1 . . . . . 32 ASP N . 51146 1 59 . 1 . 1 33 33 LYS H H 1 7.40982 . . 1 . . . . . 33 LYS H . 51146 1 60 . 1 . 1 33 33 LYS N N 15 115.69635 . . 1 . . . . . 33 LYS N . 51146 1 61 . 1 . 1 34 34 GLU H H 1 8.68343 . . 1 . . . . . 34 GLU H . 51146 1 62 . 1 . 1 34 34 GLU N N 15 114.37756 . . 1 . . . . . 34 GLU N . 51146 1 63 . 1 . 1 35 35 GLY H H 1 8.45114 . . 1 . . . . . 35 GLY H . 51146 1 64 . 1 . 1 35 35 GLY N N 15 108.95943 . . 1 . . . . . 35 GLY N . 51146 1 65 . 1 . 1 39 39 ASP H H 1 8.50815 . . 1 . . . . . 39 ASP H . 51146 1 66 . 1 . 1 39 39 ASP N N 15 113.76270 . . 1 . . . . . 39 ASP N . 51146 1 67 . 1 . 1 40 40 GLN H H 1 7.78631 . . 1 . . . . . 40 GLN H . 51146 1 68 . 1 . 1 40 40 GLN N N 15 116.97299 . . 1 . . . . . 40 GLN N . 51146 1 69 . 1 . 1 41 41 GLN H H 1 7.45073 . . 1 . . . . . 41 GLN H . 51146 1 70 . 1 . 1 41 41 GLN N N 15 118.18966 . . 1 . . . . . 41 GLN N . 51146 1 71 . 1 . 1 42 42 ARG H H 1 8.45513 . . 1 . . . . . 42 ARG H . 51146 1 72 . 1 . 1 42 42 ARG N N 15 123.25742 . . 1 . . . . . 42 ARG N . 51146 1 73 . 1 . 1 43 43 LEU H H 1 8.77550 . . 1 . . . . . 43 LEU H . 51146 1 74 . 1 . 1 43 43 LEU N N 15 124.58210 . . 1 . . . . . 43 LEU N . 51146 1 75 . 1 . 1 44 44 ILE H H 1 9.09937 . . 1 . . . . . 44 ILE H . 51146 1 76 . 1 . 1 44 44 ILE N N 15 122.47166 . . 1 . . . . . 44 ILE N . 51146 1 77 . 1 . 1 45 45 PHE H H 1 8.79905 . . 1 . . . . . 45 PHE H . 51146 1 78 . 1 . 1 45 45 PHE N N 15 124.83215 . . 1 . . . . . 45 PHE N . 51146 1 79 . 1 . 1 46 46 ALA H H 1 9.04708 . . 1 . . . . . 46 ALA H . 51146 1 80 . 1 . 1 46 46 ALA N N 15 133.59377 . . 1 . . . . . 46 ALA N . 51146 1 81 . 1 . 1 47 47 GLY H H 1 8.05803 . . 1 . . . . . 47 GLY H . 51146 1 82 . 1 . 1 47 47 GLY N N 15 102.53633 . . 1 . . . . . 47 GLY N . 51146 1 83 . 1 . 1 48 48 ARG H H 1 7.93003 . . 1 . . . . . 48 ARG H . 51146 1 84 . 1 . 1 48 48 ARG N N 15 121.61005 . . 1 . . . . . 48 ARG N . 51146 1 85 . 1 . 1 49 49 GLN H H 1 8.68140 . . 1 . . . . . 49 GLN H . 51146 1 86 . 1 . 1 49 49 GLN N N 15 123.67300 . . 1 . . . . . 49 GLN N . 51146 1 87 . 1 . 1 50 50 LEU H H 1 8.52205 . . 1 . . . . . 50 LEU H . 51146 1 88 . 1 . 1 50 50 LEU N N 15 125.65021 . . 1 . . . . . 50 LEU N . 51146 1 89 . 1 . 1 51 51 GLU H H 1 8.36040 . . 1 . . . . . 51 GLU H . 51146 1 90 . 1 . 1 51 51 GLU N N 15 123.27300 . . 1 . . . . . 51 GLU N . 51146 1 91 . 1 . 1 52 52 ASP H H 1 8.13963 . . 1 . . . . . 52 ASP H . 51146 1 92 . 1 . 1 52 52 ASP N N 15 120.54858 . . 1 . . . . . 52 ASP N . 51146 1 93 . 1 . 1 54 54 ARG H H 1 7.43632 . . 1 . . . . . 54 ARG H . 51146 1 94 . 1 . 1 54 54 ARG N N 15 119.52987 . . 1 . . . . . 54 ARG N . 51146 1 95 . 1 . 1 55 55 THR H H 1 8.79798 . . 1 . . . . . 55 THR H . 51146 1 96 . 1 . 1 55 55 THR N N 15 108.94334 . . 1 . . . . . 55 THR N . 51146 1 97 . 1 . 1 56 56 LEU H H 1 8.11711 . . 1 . . . . . 56 LEU H . 51146 1 98 . 1 . 1 56 56 LEU N N 15 118.15537 . . 1 . . . . . 56 LEU N . 51146 1 99 . 1 . 1 57 57 SER H H 1 8.44259 . . 1 . . . . . 57 SER H . 51146 1 100 . 1 . 1 57 57 SER N N 15 113.58261 . . 1 . . . . . 57 SER N . 51146 1 101 . 1 . 1 58 58 ASP H H 1 7.89041 . . 1 . . . . . 58 ASP H . 51146 1 102 . 1 . 1 58 58 ASP N N 15 124.61446 . . 1 . . . . . 58 ASP N . 51146 1 103 . 1 . 1 59 59 TYR H H 1 7.22900 . . 1 . . . . . 59 TYR H . 51146 1 104 . 1 . 1 59 59 TYR N N 15 115.88411 . . 1 . . . . . 59 TYR N . 51146 1 105 . 1 . 1 60 60 ASN H H 1 8.10273 . . 1 . . . . . 60 ASN H . 51146 1 106 . 1 . 1 60 60 ASN N N 15 115.90044 . . 1 . . . . . 60 ASN N . 51146 1 107 . 1 . 1 61 61 ILE H H 1 7.19891 . . 1 . . . . . 61 ILE H . 51146 1 108 . 1 . 1 61 61 ILE N N 15 119.04477 . . 1 . . . . . 61 ILE N . 51146 1 109 . 1 . 1 62 62 GLN H H 1 7.62108 . . 1 . . . . . 62 GLN H . 51146 1 110 . 1 . 1 62 62 GLN N N 15 125.04360 . . 1 . . . . . 62 GLN N . 51146 1 111 . 1 . 1 63 63 ARG H H 1 8.44821 . . 1 . . . . . 63 ARG H . 51146 1 112 . 1 . 1 63 63 ARG N N 15 120.60647 . . 1 . . . . . 63 ARG N . 51146 1 113 . 1 . 1 64 64 GLU H H 1 9.27242 . . 1 . . . . . 64 GLU H . 51146 1 114 . 1 . 1 64 64 GLU N N 15 115.26743 . . 1 . . . . . 64 GLU N . 51146 1 115 . 1 . 1 65 65 SER H H 1 7.69077 . . 1 . . . . . 65 SER H . 51146 1 116 . 1 . 1 65 65 SER N N 15 115.13760 . . 1 . . . . . 65 SER N . 51146 1 117 . 1 . 1 66 66 THR H H 1 8.66561 . . 1 . . . . . 66 THR H . 51146 1 118 . 1 . 1 66 66 THR N N 15 117.56368 . . 1 . . . . . 66 THR N . 51146 1 119 . 1 . 1 67 67 LEU H H 1 9.37922 . . 1 . . . . . 67 LEU H . 51146 1 120 . 1 . 1 67 67 LEU N N 15 127.94044 . . 1 . . . . . 67 LEU N . 51146 1 121 . 1 . 1 68 68 HIS H H 1 9.18857 . . 1 . . . . . 68 HIS H . 51146 1 122 . 1 . 1 68 68 HIS N N 15 119.73508 . . 1 . . . . . 68 HIS N . 51146 1 123 . 1 . 1 69 69 LEU H H 1 8.24544 . . 1 . . . . . 69 LEU H . 51146 1 124 . 1 . 1 69 69 LEU N N 15 123.84367 . . 1 . . . . . 69 LEU N . 51146 1 125 . 1 . 1 70 70 VAL H H 1 9.14337 . . 1 . . . . . 70 VAL H . 51146 1 126 . 1 . 1 70 70 VAL N N 15 126.85677 . . 1 . . . . . 70 VAL N . 51146 1 127 . 1 . 1 71 71 LEU H H 1 8.10374 . . 1 . . . . . 71 LEU H . 51146 1 128 . 1 . 1 71 71 LEU N N 15 123.27976 . . 1 . . . . . 71 LEU N . 51146 1 129 . 1 . 1 72 72 ARG H H 1 8.57151 . . 1 . . . . . 72 ARG H . 51146 1 130 . 1 . 1 72 72 ARG N N 15 123.76076 . . 1 . . . . . 72 ARG N . 51146 1 131 . 1 . 1 73 73 LEU H H 1 8.34988 . . 1 . . . . . 73 LEU H . 51146 1 132 . 1 . 1 73 73 LEU N N 15 124.55753 . . 1 . . . . . 73 LEU N . 51146 1 133 . 1 . 1 74 74 ARG H H 1 8.46469 . . 1 . . . . . 74 ARG H . 51146 1 134 . 1 . 1 74 74 ARG N N 15 122.34507 . . 1 . . . . . 74 ARG N . 51146 1 135 . 1 . 1 75 75 GLY H H 1 8.56338 . . 1 . . . . . 75 GLY H . 51146 1 136 . 1 . 1 75 75 GLY N N 15 111.10401 . . 1 . . . . . 75 GLY N . 51146 1 137 . 1 . 1 76 76 GLY H H 1 8.32904 . . 1 . . . . . 76 GLY H . 51146 1 138 . 1 . 1 76 76 GLY N N 15 109.37448 . . 1 . . . . . 76 GLY N . 51146 1 stop_ save_