################################### # 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 51609 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name u(P3-7)3 _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 '3D HNCO' . . . 51609 1 2 '3D HN(CA)CO' . . . 51609 1 3 '3D HN(CO)CA' . . . 51609 1 4 '3D HNCA' . . . 51609 1 5 '3D HN(CO)CACB' . . . 51609 1 6 '2D CACO' . . . 51609 1 7 '2D CON' . . . 51609 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 . . 51609 1 2 $software_2 . . 51609 1 3 $software_3 . . 51609 1 4 $software_4 . . 51609 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 LYS C C 13 176.790 0.000 . 1 . . . . . 2 LYS C . 51609 1 2 . 1 . 1 2 2 LYS CA C 13 56.527 0.000 . 1 . . . . . 2 LYS CA . 51609 1 3 . 1 . 1 2 2 LYS CB C 13 32.988 0.000 . 1 . . . . . 2 LYS CB . 51609 1 4 . 1 . 1 3 3 LEU H H 1 8.646 0.001 . 1 . . . . . 3 LEU H . 51609 1 5 . 1 . 1 3 3 LEU C C 13 177.619 0.000 . 1 . . . . . 3 LEU C . 51609 1 6 . 1 . 1 3 3 LEU CA C 13 55.686 0.000 . 1 . . . . . 3 LEU CA . 51609 1 7 . 1 . 1 3 3 LEU CB C 13 42.267 0.000 . 1 . . . . . 3 LEU CB . 51609 1 8 . 1 . 1 3 3 LEU N N 15 124.743 0.018 . 1 . . . . . 3 LEU N . 51609 1 9 . 1 . 1 4 4 ALA H H 1 8.541 0.002 . 1 . . . . . 4 ALA H . 51609 1 10 . 1 . 1 4 4 ALA C C 13 178.755 0.000 . 1 . . . . . 4 ALA C . 51609 1 11 . 1 . 1 4 4 ALA CA C 13 53.366 0.000 . 1 . . . . . 4 ALA CA . 51609 1 12 . 1 . 1 4 4 ALA CB C 13 18.682 0.000 . 1 . . . . . 4 ALA CB . 51609 1 13 . 1 . 1 4 4 ALA N N 15 124.939 0.004 . 1 . . . . . 4 ALA N . 51609 1 14 . 1 . 1 5 5 ALA H H 1 8.391 0.002 . 1 . . . . . 5 ALA H . 51609 1 15 . 1 . 1 5 5 ALA C C 13 179.654 0.000 . 1 . . . . . 5 ALA C . 51609 1 16 . 1 . 1 5 5 ALA CA C 13 54.097 0.000 . 1 . . . . . 5 ALA CA . 51609 1 17 . 1 . 1 5 5 ALA CB C 13 18.484 0.000 . 1 . . . . . 5 ALA CB . 51609 1 18 . 1 . 1 5 5 ALA N N 15 122.603 0.008 . 1 . . . . . 5 ALA N . 51609 1 19 . 1 . 1 6 6 LEU H H 1 8.243 0.002 . 1 . . . . . 6 LEU H . 51609 1 20 . 1 . 1 6 6 LEU C C 13 178.801 0.000 . 1 . . . . . 6 LEU C . 51609 1 21 . 1 . 1 6 6 LEU CA C 13 57.055 0.000 . 1 . . . . . 6 LEU CA . 51609 1 22 . 1 . 1 6 6 LEU CB C 13 41.680 0.000 . 1 . . . . . 6 LEU CB . 51609 1 23 . 1 . 1 6 6 LEU N N 15 120.755 0.004 . 1 . . . . . 6 LEU N . 51609 1 24 . 1 . 1 7 7 GLN H H 1 8.234 0.002 . 1 . . . . . 7 GLN H . 51609 1 25 . 1 . 1 7 7 GLN C C 13 178.351 0.000 . 1 . . . . . 7 GLN C . 51609 1 26 . 1 . 1 7 7 GLN CA C 13 58.293 0.000 . 1 . . . . . 7 GLN CA . 51609 1 27 . 1 . 1 7 7 GLN CB C 13 28.505 0.000 . 1 . . . . . 7 GLN CB . 51609 1 28 . 1 . 1 7 7 GLN N N 15 119.641 0.003 . 1 . . . . . 7 GLN N . 51609 1 29 . 1 . 1 8 8 ALA H H 1 8.318 0.001 . 1 . . . . . 8 ALA H . 51609 1 30 . 1 . 1 8 8 ALA C C 13 180.049 0.000 . 1 . . . . . 8 ALA C . 51609 1 31 . 1 . 1 8 8 ALA CA C 13 54.567 0.000 . 1 . . . . . 8 ALA CA . 51609 1 32 . 1 . 1 8 8 ALA CB C 13 18.021 0.000 . 1 . . . . . 8 ALA CB . 51609 1 33 . 1 . 1 8 8 ALA N N 15 123.480 0.006 . 1 . . . . . 8 ALA N . 51609 1 34 . 1 . 1 9 9 LEU H H 1 8.054 0.001 . 1 . . . . . 9 LEU H . 51609 1 35 . 1 . 1 9 9 LEU C C 13 179.096 0.000 . 1 . . . . . 9 LEU C . 51609 1 36 . 1 . 1 9 9 LEU CA C 13 57.585 0.000 . 1 . . . . . 9 LEU CA . 51609 1 37 . 1 . 1 9 9 LEU CB C 13 41.644 0.000 . 1 . . . . . 9 LEU CB . 51609 1 38 . 1 . 1 9 9 LEU N N 15 121.280 0.003 . 1 . . . . . 9 LEU N . 51609 1 39 . 1 . 1 10 10 GLN H H 1 8.339 0.001 . 1 . . . . . 10 GLN H . 51609 1 40 . 1 . 1 10 10 GLN C C 13 178.889 0.000 . 1 . . . . . 10 GLN C . 51609 1 41 . 1 . 1 10 10 GLN CA C 13 58.583 0.000 . 1 . . . . . 10 GLN CA . 51609 1 42 . 1 . 1 10 10 GLN CB C 13 28.049 0.000 . 1 . . . . . 10 GLN CB . 51609 1 43 . 1 . 1 10 10 GLN N N 15 119.259 0.002 . 1 . . . . . 10 GLN N . 51609 1 44 . 1 . 1 11 11 ALA H H 1 8.171 0.001 . 1 . . . . . 11 ALA H . 51609 1 45 . 1 . 1 11 11 ALA C C 13 180.286 0.000 . 1 . . . . . 11 ALA C . 51609 1 46 . 1 . 1 11 11 ALA CA C 13 54.716 0.000 . 1 . . . . . 11 ALA CA . 51609 1 47 . 1 . 1 11 11 ALA CB C 13 17.861 0.000 . 1 . . . . . 11 ALA CB . 51609 1 48 . 1 . 1 11 11 ALA N N 15 123.051 0.003 . 1 . . . . . 11 ALA N . 51609 1 49 . 1 . 1 12 12 LEU H H 1 7.987 0.002 . 1 . . . . . 12 LEU H . 51609 1 50 . 1 . 1 12 12 LEU C C 13 179.293 0.000 . 1 . . . . . 12 LEU C . 51609 1 51 . 1 . 1 12 12 LEU CA C 13 57.739 0.000 . 1 . . . . . 12 LEU CA . 51609 1 52 . 1 . 1 12 12 LEU CB C 13 41.771 0.000 . 1 . . . . . 12 LEU CB . 51609 1 53 . 1 . 1 12 12 LEU N N 15 121.511 0.006 . 1 . . . . . 12 LEU N . 51609 1 54 . 1 . 1 13 13 GLN H H 1 8.447 0.007 . 1 . . . . . 13 GLN H . 51609 1 55 . 1 . 1 13 13 GLN C C 13 179.079 0.000 . 1 . . . . . 13 GLN C . 51609 1 56 . 1 . 1 13 13 GLN CA C 13 58.626 0.000 . 1 . . . . . 13 GLN CA . 51609 1 57 . 1 . 1 13 13 GLN CB C 13 28.071 0.000 . 1 . . . . . 13 GLN CB . 51609 1 58 . 1 . 1 13 13 GLN N N 15 119.214 0.007 . 1 . . . . . 13 GLN N . 51609 1 59 . 1 . 1 14 14 ALA H H 1 8.157 0.004 . 1 . . . . . 14 ALA H . 51609 1 60 . 1 . 1 14 14 ALA C C 13 180.303 0.000 . 1 . . . . . 14 ALA C . 51609 1 61 . 1 . 1 14 14 ALA CA C 13 54.779 0.000 . 1 . . . . . 14 ALA CA . 51609 1 62 . 1 . 1 14 14 ALA CB C 13 17.845 0.000 . 1 . . . . . 14 ALA CB . 51609 1 63 . 1 . 1 14 14 ALA N N 15 122.993 0.013 . 1 . . . . . 14 ALA N . 51609 1 64 . 1 . 1 15 15 LEU H H 1 7.936 0.001 . 1 . . . . . 15 LEU H . 51609 1 65 . 1 . 1 15 15 LEU C C 13 179.450 0.000 . 1 . . . . . 15 LEU C . 51609 1 66 . 1 . 1 15 15 LEU CA C 13 57.726 0.000 . 1 . . . . . 15 LEU CA . 51609 1 67 . 1 . 1 15 15 LEU CB C 13 41.771 0.000 . 1 . . . . . 15 LEU CB . 51609 1 68 . 1 . 1 15 15 LEU N N 15 121.309 0.005 . 1 . . . . . 15 LEU N . 51609 1 69 . 1 . 1 16 16 GLN H H 1 8.453 0.003 . 1 . . . . . 16 GLN H . 51609 1 70 . 1 . 1 16 16 GLN C C 13 178.935 0.000 . 1 . . . . . 16 GLN C . 51609 1 71 . 1 . 1 16 16 GLN CA C 13 58.528 0.000 . 1 . . . . . 16 GLN CA . 51609 1 72 . 1 . 1 16 16 GLN CB C 13 27.990 0.000 . 1 . . . . . 16 GLN CB . 51609 1 73 . 1 . 1 16 16 GLN N N 15 119.224 0.008 . 1 . . . . . 16 GLN N . 51609 1 74 . 1 . 1 17 17 ALA H H 1 8.123 0.002 . 1 . . . . . 17 ALA H . 51609 1 75 . 1 . 1 17 17 ALA C C 13 180.334 0.000 . 1 . . . . . 17 ALA C . 51609 1 76 . 1 . 1 17 17 ALA CA C 13 54.632 0.000 . 1 . . . . . 17 ALA CA . 51609 1 77 . 1 . 1 17 17 ALA CB C 13 17.890 0.000 . 1 . . . . . 17 ALA CB . 51609 1 78 . 1 . 1 17 17 ALA N N 15 122.782 0.003 . 1 . . . . . 17 ALA N . 51609 1 79 . 1 . 1 18 18 LEU H H 1 7.924 0.001 . 1 . . . . . 18 LEU H . 51609 1 80 . 1 . 1 18 18 LEU C C 13 179.381 0.000 . 1 . . . . . 18 LEU C . 51609 1 81 . 1 . 1 18 18 LEU CA C 13 57.538 0.000 . 1 . . . . . 18 LEU CA . 51609 1 82 . 1 . 1 18 18 LEU CB C 13 41.959 0.000 . 1 . . . . . 18 LEU CB . 51609 1 83 . 1 . 1 18 18 LEU N N 15 121.402 0.010 . 1 . . . . . 18 LEU N . 51609 1 84 . 1 . 1 19 19 GLN H H 1 8.329 0.001 . 1 . . . . . 19 GLN H . 51609 1 85 . 1 . 1 19 19 GLN C C 13 178.628 0.000 . 1 . . . . . 19 GLN C . 51609 1 86 . 1 . 1 19 19 GLN CA C 13 58.166 0.000 . 1 . . . . . 19 GLN CA . 51609 1 87 . 1 . 1 19 19 GLN CB C 13 28.191 0.000 . 1 . . . . . 19 GLN CB . 51609 1 88 . 1 . 1 19 19 GLN N N 15 119.101 0.006 . 1 . . . . . 19 GLN N . 51609 1 89 . 1 . 1 20 20 ALA H H 1 8.209 0.001 . 1 . . . . . 20 ALA H . 51609 1 90 . 1 . 1 20 20 ALA C C 13 179.588 0.000 . 1 . . . . . 20 ALA C . 51609 1 91 . 1 . 1 20 20 ALA CA C 13 54.225 0.000 . 1 . . . . . 20 ALA CA . 51609 1 92 . 1 . 1 20 20 ALA CB C 13 18.058 0.000 . 1 . . . . . 20 ALA CB . 51609 1 93 . 1 . 1 20 20 ALA N N 15 122.859 0.006 . 1 . . . . . 20 ALA N . 51609 1 94 . 1 . 1 21 21 ALA H H 1 7.972 0.002 . 1 . . . . . 21 ALA H . 51609 1 95 . 1 . 1 21 21 ALA C C 13 179.665 0.000 . 1 . . . . . 21 ALA C . 51609 1 96 . 1 . 1 21 21 ALA CA C 13 54.013 0.000 . 1 . . . . . 21 ALA CA . 51609 1 97 . 1 . 1 21 21 ALA CB C 13 18.322 0.000 . 1 . . . . . 21 ALA CB . 51609 1 98 . 1 . 1 21 21 ALA N N 15 121.570 0.008 . 1 . . . . . 21 ALA N . 51609 1 99 . 1 . 1 22 22 GLN H H 1 8.108 0.001 . 1 . . . . . 22 GLN H . 51609 1 100 . 1 . 1 22 22 GLN C C 13 177.241 0.000 . 1 . . . . . 22 GLN C . 51609 1 101 . 1 . 1 22 22 GLN CA C 13 57.051 0.000 . 1 . . . . . 22 GLN CA . 51609 1 102 . 1 . 1 22 22 GLN CB C 13 28.684 0.000 . 1 . . . . . 22 GLN CB . 51609 1 103 . 1 . 1 22 22 GLN N N 15 117.893 0.005 . 1 . . . . . 22 GLN N . 51609 1 104 . 1 . 1 23 23 ALA H H 1 7.998 0.001 . 1 . . . . . 23 ALA H . 51609 1 105 . 1 . 1 23 23 ALA C C 13 178.005 0.000 . 1 . . . . . 23 ALA C . 51609 1 106 . 1 . 1 23 23 ALA CA C 13 53.170 0.000 . 1 . . . . . 23 ALA CA . 51609 1 107 . 1 . 1 23 23 ALA CB C 13 18.689 0.000 . 1 . . . . . 23 ALA CB . 51609 1 108 . 1 . 1 23 23 ALA N N 15 122.917 0.004 . 1 . . . . . 23 ALA N . 51609 1 109 . 1 . 1 24 24 ALA H H 1 7.877 0.001 . 1 . . . . . 24 ALA H . 51609 1 110 . 1 . 1 24 24 ALA C C 13 177.743 0.000 . 1 . . . . . 24 ALA C . 51609 1 111 . 1 . 1 24 24 ALA CA C 13 52.547 0.000 . 1 . . . . . 24 ALA CA . 51609 1 112 . 1 . 1 24 24 ALA CB C 13 18.908 0.000 . 1 . . . . . 24 ALA CB . 51609 1 113 . 1 . 1 24 24 ALA N N 15 121.363 0.005 . 1 . . . . . 24 ALA N . 51609 1 114 . 1 . 1 25 25 LYS H H 1 7.973 0.002 . 1 . . . . . 25 LYS H . 51609 1 115 . 1 . 1 25 25 LYS C C 13 176.141 0.000 . 1 . . . . . 25 LYS C . 51609 1 116 . 1 . 1 25 25 LYS CA C 13 56.391 0.000 . 1 . . . . . 25 LYS CA . 51609 1 117 . 1 . 1 25 25 LYS CB C 13 32.826 0.000 . 1 . . . . . 25 LYS CB . 51609 1 118 . 1 . 1 25 25 LYS N N 15 120.329 0.005 . 1 . . . . . 25 LYS N . 51609 1 119 . 1 . 1 26 26 LYS H H 1 8.280 0.001 . 1 . . . . . 26 LYS H . 51609 1 120 . 1 . 1 26 26 LYS C C 13 175.229 0.000 . 1 . . . . . 26 LYS C . 51609 1 121 . 1 . 1 26 26 LYS CA C 13 56.030 0.000 . 1 . . . . . 26 LYS CA . 51609 1 122 . 1 . 1 26 26 LYS CB C 13 33.100 0.000 . 1 . . . . . 26 LYS CB . 51609 1 123 . 1 . 1 26 26 LYS N N 15 123.227 0.007 . 1 . . . . . 26 LYS N . 51609 1 124 . 1 . 1 27 27 TYR H H 1 7.839 0.001 . 1 . . . . . 27 TYR H . 51609 1 125 . 1 . 1 27 27 TYR C C 13 180.493 0.000 . 1 . . . . . 27 TYR C . 51609 1 126 . 1 . 1 27 27 TYR CA C 13 59.163 0.000 . 1 . . . . . 27 TYR CA . 51609 1 127 . 1 . 1 27 27 TYR N N 15 126.192 0.006 . 1 . . . . . 27 TYR N . 51609 1 stop_ save_