################################### # 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 26965 _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 . _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 BEST 1H-15N HSQC' . . . 26965 1 2 '2D BEST 1H-15N HSQC' . . . 26965 1 3 '2D BEST 1H-15N HSQC' . . . 26965 1 4 '3D BEST HNCA' . . . 26965 1 5 '3D BEST HN(CO)CA' . . . 26965 1 6 '3D BEST HNCACB' . . . 26965 1 7 '3D BEST CBCA(CO)NH' . . . 26965 1 8 '3D BEST HN(CA)CO' . . . 26965 1 9 '3D BEST HNCO' . . . 26965 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 ALA C C 13 173.61 0.3 . 1 . . . . 2 ALA C . 26965 1 2 . 1 1 2 2 ALA CA C 13 51.71 0.3 . 1 . . . . 2 ALA CA . 26965 1 3 . 1 1 2 2 ALA CB C 13 19.34 0.3 . 1 . . . . 2 ALA CB . 26965 1 4 . 1 1 3 3 THR H H 1 8.26 0.02 . 1 . . . . 3 THR H . 26965 1 5 . 1 1 3 3 THR C C 13 173.93 0.3 . 1 . . . . 3 THR C . 26965 1 6 . 1 1 3 3 THR CA C 13 61.61 0.3 . 1 . . . . 3 THR CA . 26965 1 7 . 1 1 3 3 THR CB C 13 69.82 0.3 . 1 . . . . 3 THR CB . 26965 1 8 . 1 1 3 3 THR N N 15 114.61 0.3 . 1 . . . . 3 THR N . 26965 1 9 . 1 1 4 4 LEU H H 1 8.18 0.02 . 1 . . . . 4 LEU H . 26965 1 10 . 1 1 4 4 LEU C C 13 177.11 0.3 . 1 . . . . 4 LEU C . 26965 1 11 . 1 1 4 4 LEU CA C 13 55.38 0.3 . 1 . . . . 4 LEU CA . 26965 1 12 . 1 1 4 4 LEU CB C 13 42.05 0.3 . 1 . . . . 4 LEU CB . 26965 1 13 . 1 1 4 4 LEU N N 15 124.89 0.3 . 1 . . . . 4 LEU N . 26965 1 14 . 1 1 5 5 GLU H H 1 8.1 0.02 . 1 . . . . 5 GLU H . 26965 1 15 . 1 1 5 5 GLU C C 13 176.14 0.3 . 1 . . . . 5 GLU C . 26965 1 16 . 1 1 5 5 GLU CA C 13 56.39 0.3 . 1 . . . . 5 GLU CA . 26965 1 17 . 1 1 5 5 GLU CB C 13 28.41 0.3 . 1 . . . . 5 GLU CB . 26965 1 18 . 1 1 5 5 GLU N N 15 121 0.3 . 1 . . . . 5 GLU N . 26965 1 19 . 1 1 6 6 LYS H H 1 7.97 0.02 . 1 . . . . 6 LYS H . 26965 1 20 . 1 1 6 6 LYS C C 13 176.6 0.3 . 1 . . . . 6 LYS C . 26965 1 21 . 1 1 6 6 LYS CA C 13 56.92 0.3 . 1 . . . . 6 LYS CA . 26965 1 22 . 1 1 6 6 LYS CB C 13 32.62 0.3 . 1 . . . . 6 LYS CB . 26965 1 23 . 1 1 6 6 LYS N N 15 121.25 0.3 . 1 . . . . 6 LYS N . 26965 1 24 . 1 1 7 7 LEU H H 1 7.82 0.02 . 1 . . . . 7 LEU H . 26965 1 25 . 1 1 7 7 LEU C C 13 177.39 0.3 . 1 . . . . 7 LEU C . 26965 1 26 . 1 1 7 7 LEU CA C 13 55.38 0.3 . 1 . . . . 7 LEU CA . 26965 1 27 . 1 1 7 7 LEU CB C 13 41.98 0.3 . 1 . . . . 7 LEU CB . 26965 1 28 . 1 1 7 7 LEU N N 15 121.95 0.3 . 1 . . . . 7 LEU N . 26965 1 29 . 1 1 8 8 MET H H 1 7.98 0.02 . 1 . . . . 8 MET H . 26965 1 30 . 1 1 8 8 MET C C 13 176.52 0.3 . 1 . . . . 8 MET C . 26965 1 31 . 1 1 8 8 MET CA C 13 55.87 0.3 . 1 . . . . 8 MET CA . 26965 1 32 . 1 1 8 8 MET CB C 13 32.55 0.3 . 1 . . . . 8 MET CB . 26965 1 33 . 1 1 8 8 MET N N 15 120.45 0.3 . 1 . . . . 8 MET N . 26965 1 34 . 1 1 9 9 LYS H H 1 7.9 0.02 . 1 . . . . 9 LYS H . 26965 1 35 . 1 1 9 9 LYS C C 13 176.65 0.3 . 1 . . . . 9 LYS C . 26965 1 36 . 1 1 9 9 LYS CA C 13 56.88 0.3 . 1 . . . . 9 LYS CA . 26965 1 37 . 1 1 9 9 LYS CB C 13 32.63 0.3 . 1 . . . . 9 LYS CB . 26965 1 38 . 1 1 9 9 LYS N N 15 121.23 0.3 . 1 . . . . 9 LYS N . 26965 1 39 . 1 1 10 10 ALA H H 1 7.86 0.02 . 1 . . . . 10 ALA H . 26965 1 40 . 1 1 10 10 ALA C C 13 177.85 0.3 . 1 . . . . 10 ALA C . 26965 1 41 . 1 1 10 10 ALA CA C 13 52.99 0.3 . 1 . . . . 10 ALA CA . 26965 1 42 . 1 1 10 10 ALA CB C 13 18.76 0.3 . 1 . . . . 10 ALA CB . 26965 1 43 . 1 1 10 10 ALA N N 15 123.47 0.3 . 1 . . . . 10 ALA N . 26965 1 44 . 1 1 11 11 PHE H H 1 7.83 0.02 . 1 . . . . 11 PHE H . 26965 1 45 . 1 1 11 11 PHE C C 13 175.99 0.3 . 1 . . . . 11 PHE C . 26965 1 46 . 1 1 11 11 PHE CA C 13 58.28 0.3 . 1 . . . . 11 PHE CA . 26965 1 47 . 1 1 11 11 PHE CB C 13 39.1 0.3 . 1 . . . . 11 PHE CB . 26965 1 48 . 1 1 11 11 PHE N N 15 118.43 0.3 . 1 . . . . 11 PHE N . 26965 1 49 . 1 1 12 12 GLU H H 1 7.87 0.02 . 1 . . . . 12 GLU H . 26965 1 50 . 1 1 12 12 GLU C C 13 175.98 0.3 . 1 . . . . 12 GLU C . 26965 1 51 . 1 1 12 12 GLU CA C 13 56.15 0.3 . 1 . . . . 12 GLU CA . 26965 1 52 . 1 1 12 12 GLU CB C 13 28.51 0.3 . 1 . . . . 12 GLU CB . 26965 1 53 . 1 1 12 12 GLU N N 15 120.19 0.3 . 1 . . . . 12 GLU N . 26965 1 54 . 1 1 13 13 SER H H 1 7.96 0.02 . 1 . . . . 13 SER H . 26965 1 55 . 1 1 13 13 SER C C 13 174.69 0.3 . 1 . . . . 13 SER C . 26965 1 56 . 1 1 13 13 SER CA C 13 58.55 0.3 . 1 . . . . 13 SER CA . 26965 1 57 . 1 1 13 13 SER CB C 13 63.6 0.3 . 1 . . . . 13 SER CB . 26965 1 58 . 1 1 13 13 SER N N 15 115.84 0.3 . 1 . . . . 13 SER N . 26965 1 59 . 1 1 14 14 LEU H H 1 7.91 0.02 . 1 . . . . 14 LEU H . 26965 1 60 . 1 1 14 14 LEU C C 13 177.79 0.3 . 1 . . . . 14 LEU C . 26965 1 61 . 1 1 14 14 LEU CA C 13 56.09 0.3 . 1 . . . . 14 LEU CA . 26965 1 62 . 1 1 14 14 LEU CB C 13 41.86 0.3 . 1 . . . . 14 LEU CB . 26965 1 63 . 1 1 14 14 LEU N N 15 123.62 0.3 . 1 . . . . 14 LEU N . 26965 1 64 . 1 1 15 15 LYS H H 1 7.95 0.02 . 1 . . . . 15 LYS H . 26965 1 65 . 1 1 15 15 LYS C C 13 177.39 0.3 . 1 . . . . 15 LYS C . 26965 1 66 . 1 1 15 15 LYS CA C 13 57.28 0.3 . 1 . . . . 15 LYS CA . 26965 1 67 . 1 1 15 15 LYS CB C 13 32.45 0.3 . 1 . . . . 15 LYS CB . 26965 1 68 . 1 1 15 15 LYS N N 15 120.23 0.3 . 1 . . . . 15 LYS N . 26965 1 69 . 1 1 16 16 SER H H 1 7.89 0.02 . 1 . . . . 16 SER H . 26965 1 70 . 1 1 16 16 SER C C 13 175.12 0.3 . 1 . . . . 16 SER C . 26965 1 71 . 1 1 16 16 SER CA C 13 59.34 0.3 . 1 . . . . 16 SER CA . 26965 1 72 . 1 1 16 16 SER CB C 13 63.23 0.3 . 1 . . . . 16 SER CB . 26965 1 73 . 1 1 16 16 SER N N 15 115.31 0.3 . 1 . . . . 16 SER N . 26965 1 74 . 1 1 17 17 PHE H H 1 7.94 0.02 . 1 . . . . 17 PHE H . 26965 1 75 . 1 1 17 17 PHE C C 13 176.53 0.3 . 1 . . . . 17 PHE C . 26965 1 76 . 1 1 17 17 PHE CA C 13 59.37 0.3 . 1 . . . . 17 PHE CA . 26965 1 77 . 1 1 17 17 PHE CB C 13 39.01 0.3 . 1 . . . . 17 PHE CB . 26965 1 78 . 1 1 17 17 PHE N N 15 122.14 0.3 . 1 . . . . 17 PHE N . 26965 1 79 . 1 1 18 18 GLN H H 1 8.08 0.02 . 1 . . . . 18 GLN H . 26965 1 80 . 1 1 18 18 GLN C C 13 177.07 0.3 . 1 . . . . 18 GLN C . 26965 1 81 . 1 1 18 18 GLN CA C 13 57.3 0.3 . 1 . . . . 18 GLN CA . 26965 1 82 . 1 1 18 18 GLN CB C 13 28.62 0.3 . 1 . . . . 18 GLN CB . 26965 1 83 . 1 1 18 18 GLN N N 15 119.79 0.3 . 1 . . . . 18 GLN N . 26965 1 84 . 1 1 19 19 GLN H H 1 7.96 0.02 . 1 . . . . 19 GLN H . 26965 1 85 . 1 1 19 19 GLN C C 13 177.07 0.3 . 1 . . . . 19 GLN C . 26965 1 86 . 1 1 19 19 GLN CA C 13 57.34 0.3 . 1 . . . . 19 GLN CA . 26965 1 87 . 1 1 19 19 GLN CB C 13 28.67 0.3 . 1 . . . . 19 GLN CB . 26965 1 88 . 1 1 19 19 GLN N N 15 119.79 0.3 . 1 . . . . 19 GLN N . 26965 1 89 . 1 1 20 20 GLN H H 1 7.97 0.02 . 1 . . . . 20 GLN H . 26965 1 90 . 1 1 20 20 GLN C C 13 177.06 0.3 . 1 . . . . 20 GLN C . 26965 1 91 . 1 1 20 20 GLN CA C 13 57.28 0.3 . 1 . . . . 20 GLN CA . 26965 1 92 . 1 1 20 20 GLN CB C 13 28.61 0.3 . 1 . . . . 20 GLN CB . 26965 1 93 . 1 1 20 20 GLN N N 15 120 0.3 . 1 . . . . 20 GLN N . 26965 1 94 . 1 1 21 21 GLN H H 1 7.99 0.02 . 1 . . . . 21 GLN H . 26965 1 95 . 1 1 21 21 GLN C C 13 176.98 0.3 . 1 . . . . 21 GLN C . 26965 1 96 . 1 1 21 21 GLN CA C 13 57.12 0.3 . 1 . . . . 21 GLN CA . 26965 1 97 . 1 1 21 21 GLN CB C 13 28.74 0.3 . 1 . . . . 21 GLN CB . 26965 1 98 . 1 1 21 21 GLN N N 15 119.72 0.3 . 1 . . . . 21 GLN N . 26965 1 99 . 1 1 22 22 GLN H H 1 7.96 0.02 . 1 . . . . 22 GLN H . 26965 1 100 . 1 1 22 22 GLN C C 13 176.89 0.3 . 1 . . . . 22 GLN C . 26965 1 101 . 1 1 22 22 GLN CA C 13 57.07 0.3 . 1 . . . . 22 GLN CA . 26965 1 102 . 1 1 22 22 GLN CB C 13 28.65 0.3 . 1 . . . . 22 GLN CB . 26965 1 103 . 1 1 22 22 GLN N N 15 119.81 0.3 . 1 . . . . 22 GLN N . 26965 1 104 . 1 1 23 23 GLN H H 1 7.99 0.02 . 1 . . . . 23 GLN H . 26965 1 105 . 1 1 23 23 GLN C C 13 176.81 0.3 . 1 . . . . 23 GLN C . 26965 1 106 . 1 1 23 23 GLN CA C 13 56.96 0.3 . 1 . . . . 23 GLN CA . 26965 1 107 . 1 1 23 23 GLN CB C 13 28.72 0.3 . 1 . . . . 23 GLN CB . 26965 1 108 . 1 1 23 23 GLN N N 15 119.91 0.3 . 1 . . . . 23 GLN N . 26965 1 109 . 1 1 24 24 GLN H H 1 8.01 0.02 . 1 . . . . 24 GLN H . 26965 1 110 . 1 1 24 24 GLN C C 13 176.75 0.3 . 1 . . . . 24 GLN C . 26965 1 111 . 1 1 24 24 GLN CA C 13 56.89 0.3 . 1 . . . . 24 GLN CA . 26965 1 112 . 1 1 24 24 GLN CB C 13 28.77 0.3 . 1 . . . . 24 GLN CB . 26965 1 113 . 1 1 24 24 GLN N N 15 119.96 0.3 . 1 . . . . 24 GLN N . 26965 1 114 . 1 1 25 25 GLN H H 1 8.03 0.02 . 1 . . . . 25 GLN H . 26965 1 115 . 1 1 25 25 GLN C C 13 176.68 0.3 . 1 . . . . 25 GLN C . 26965 1 116 . 1 1 25 25 GLN CA C 13 56.8 0.3 . 1 . . . . 25 GLN CA . 26965 1 117 . 1 1 25 25 GLN CB C 13 28.82 0.3 . 1 . . . . 25 GLN CB . 26965 1 118 . 1 1 25 25 GLN N N 15 120.02 0.3 . 1 . . . . 25 GLN N . 26965 1 119 . 1 1 26 26 GLN H H 1 8.03 0.02 . 1 . . . . 26 GLN H . 26965 1 120 . 1 1 26 26 GLN C C 13 176.6 0.3 . 1 . . . . 26 GLN C . 26965 1 121 . 1 1 26 26 GLN CA C 13 56.72 0.3 . 1 . . . . 26 GLN CA . 26965 1 122 . 1 1 26 26 GLN CB C 13 28.86 0.3 . 1 . . . . 26 GLN CB . 26965 1 123 . 1 1 26 26 GLN N N 15 120.06 0.3 . 1 . . . . 26 GLN N . 26965 1 124 . 1 1 27 27 GLN H H 1 8.04 0.02 . 1 . . . . 27 GLN H . 26965 1 125 . 1 1 27 27 GLN C C 13 176.51 0.3 . 1 . . . . 27 GLN C . 26965 1 126 . 1 1 27 27 GLN CA C 13 56.62 0.3 . 1 . . . . 27 GLN CA . 26965 1 127 . 1 1 27 27 GLN CB C 13 28.92 0.3 . 1 . . . . 27 GLN CB . 26965 1 128 . 1 1 27 27 GLN N N 15 120.09 0.3 . 1 . . . . 27 GLN N . 26965 1 129 . 1 1 28 28 GLN H H 1 8.04 0.02 . 1 . . . . 28 GLN H . 26965 1 130 . 1 1 28 28 GLN C C 13 176.4 0.3 . 1 . . . . 28 GLN C . 26965 1 131 . 1 1 28 28 GLN CA C 13 56.49 0.3 . 1 . . . . 28 GLN CA . 26965 1 132 . 1 1 28 28 GLN CB C 13 28.98 0.3 . 1 . . . . 28 GLN CB . 26965 1 133 . 1 1 28 28 GLN N N 15 120.14 0.3 . 1 . . . . 28 GLN N . 26965 1 134 . 1 1 29 29 GLN H H 1 8.05 0.02 . 1 . . . . 29 GLN H . 26965 1 135 . 1 1 29 29 GLN C C 13 176.32 0.3 . 1 . . . . 29 GLN C . 26965 1 136 . 1 1 29 29 GLN CA C 13 56.39 0.3 . 1 . . . . 29 GLN CA . 26965 1 137 . 1 1 29 29 GLN CB C 13 29.03 0.3 . 1 . . . . 29 GLN CB . 26965 1 138 . 1 1 29 29 GLN N N 15 120.2 0.3 . 1 . . . . 29 GLN N . 26965 1 139 . 1 1 30 30 GLN H H 1 8.05 0.02 . 1 . . . . 30 GLN H . 26965 1 140 . 1 1 30 30 GLN C C 13 176.14 0.3 . 1 . . . . 30 GLN C . 26965 1 141 . 1 1 30 30 GLN CA C 13 56.2 0.3 . 1 . . . . 30 GLN CA . 26965 1 142 . 1 1 30 30 GLN CB C 13 29.09 0.3 . 1 . . . . 30 GLN CB . 26965 1 143 . 1 1 30 30 GLN N N 15 120.26 0.3 . 1 . . . . 30 GLN N . 26965 1 144 . 1 1 31 31 GLN H H 1 8.07 0.02 . 1 . . . . 31 GLN H . 26965 1 145 . 1 1 31 31 GLN C C 13 175.91 0.3 . 1 . . . . 31 GLN C . 26965 1 146 . 1 1 31 31 GLN CA C 13 56.02 0.3 . 1 . . . . 31 GLN CA . 26965 1 147 . 1 1 31 31 GLN CB C 13 29.15 0.3 . 1 . . . . 31 GLN CB . 26965 1 148 . 1 1 31 31 GLN N N 15 120.44 0.3 . 1 . . . . 31 GLN N . 26965 1 149 . 1 1 32 32 GLN H H 1 8.07 0.02 . 1 . . . . 32 GLN H . 26965 1 150 . 1 1 32 32 GLN C C 13 175.69 0.3 . 1 . . . . 32 GLN C . 26965 1 151 . 1 1 32 32 GLN CA C 13 55.79 0.3 . 1 . . . . 32 GLN CA . 26965 1 152 . 1 1 32 32 GLN CB C 13 29.21 0.3 . 1 . . . . 32 GLN CB . 26965 1 153 . 1 1 32 32 GLN N N 15 120.58 0.3 . 1 . . . . 32 GLN N . 26965 1 154 . 1 1 33 33 GLN H H 1 8.09 0.02 . 1 . . . . 33 GLN H . 26965 1 155 . 1 1 33 33 GLN C C 13 175.42 0.3 . 1 . . . . 33 GLN C . 26965 1 156 . 1 1 33 33 GLN CA C 13 55.58 0.3 . 1 . . . . 33 GLN CA . 26965 1 157 . 1 1 33 33 GLN CB C 13 29.32 0.3 . 1 . . . . 33 GLN CB . 26965 1 158 . 1 1 33 33 GLN N N 15 121.03 0.3 . 1 . . . . 33 GLN N . 26965 1 159 . 1 1 34 34 GLN H H 1 8.12 0.02 . 1 . . . . 34 GLN H . 26965 1 160 . 1 1 34 34 GLN N N 15 122.33 0.3 . 1 . . . . 34 GLN N . 26965 1 stop_ save_