################################### # 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 52352 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Shift 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 $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' . . . 52352 1 2 '3D HNN Noesy' . . . 52352 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 . . 52352 1 2 $software_2 . . 52352 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 4 4 ILE H H 1 8.643 0.000 . 1 . . . . . 4 ILE H . 52352 1 2 . 1 . 1 4 4 ILE N N 15 121.542 0.003 . 1 . . . . . 4 ILE N . 52352 1 3 . 1 . 1 5 5 GLU H H 1 8.605 0.000 . 1 . . . . . 5 GLU H . 52352 1 4 . 1 . 1 5 5 GLU N N 15 118.684 0.004 . 1 . . . . . 5 GLU N . 52352 1 5 . 1 . 1 7 7 ARG H H 1 8.336 0.001 . 1 . . . . . 7 ARG H . 52352 1 6 . 1 . 1 7 7 ARG N N 15 119.899 0.002 . 1 . . . . . 7 ARG N . 52352 1 7 . 1 . 1 8 8 VAL H H 1 8.908 0.000 . 1 . . . . . 8 VAL H . 52352 1 8 . 1 . 1 8 8 VAL N N 15 119.058 0.003 . 1 . . . . . 8 VAL N . 52352 1 9 . 1 . 1 9 9 LYS H H 1 8.224 0.000 . 1 . . . . . 9 LYS H . 52352 1 10 . 1 . 1 9 9 LYS N N 15 117.134 0.004 . 1 . . . . . 9 LYS N . 52352 1 11 . 1 . 1 10 10 LYS H H 1 8.201 0.001 . 1 . . . . . 10 LYS H . 52352 1 12 . 1 . 1 10 10 LYS N N 15 120.763 0.004 . 1 . . . . . 10 LYS N . 52352 1 13 . 1 . 1 11 11 ILE H H 1 7.628 0.001 . 1 . . . . . 11 ILE H . 52352 1 14 . 1 . 1 11 11 ILE N N 15 119.380 0.004 . 1 . . . . . 11 ILE N . 52352 1 15 . 1 . 1 12 12 ILE H H 1 8.314 0.000 . 1 . . . . . 12 ILE H . 52352 1 16 . 1 . 1 12 12 ILE N N 15 118.926 0.002 . 1 . . . . . 12 ILE N . 52352 1 17 . 1 . 1 13 13 GLY H H 1 8.478 0.000 . 1 . . . . . 13 GLY H . 52352 1 18 . 1 . 1 13 13 GLY N N 15 105.341 0.003 . 1 . . . . . 13 GLY N . 52352 1 19 . 1 . 1 14 14 GLU H H 1 8.209 0.000 . 1 . . . . . 14 GLU H . 52352 1 20 . 1 . 1 14 14 GLU N N 15 120.149 0.003 . 1 . . . . . 14 GLU N . 52352 1 21 . 1 . 1 15 15 GLN H H 1 8.407 0.000 . 1 . . . . . 15 GLN H . 52352 1 22 . 1 . 1 15 15 GLN N N 15 117.397 0.004 . 1 . . . . . 15 GLN N . 52352 1 23 . 1 . 1 16 16 LEU H H 1 8.096 0.000 . 1 . . . . . 16 LEU H . 52352 1 24 . 1 . 1 16 16 LEU N N 15 113.431 0.004 . 1 . . . . . 16 LEU N . 52352 1 25 . 1 . 1 17 17 GLY H H 1 7.817 0.000 . 1 . . . . . 17 GLY H . 52352 1 26 . 1 . 1 17 17 GLY N N 15 109.795 0.003 . 1 . . . . . 17 GLY N . 52352 1 27 . 1 . 1 18 18 VAL H H 1 7.874 0.000 . 1 . . . . . 18 VAL H . 52352 1 28 . 1 . 1 18 18 VAL N N 15 114.556 0.007 . 1 . . . . . 18 VAL N . 52352 1 29 . 1 . 1 19 19 LYS H H 1 8.532 0.000 . 1 . . . . . 19 LYS H . 52352 1 30 . 1 . 1 19 19 LYS N N 15 123.076 0.002 . 1 . . . . . 19 LYS N . 52352 1 31 . 1 . 1 20 20 GLN H H 1 8.784 0.000 . 1 . . . . . 20 GLN H . 52352 1 32 . 1 . 1 20 20 GLN N N 15 122.921 0.003 . 1 . . . . . 20 GLN N . 52352 1 33 . 1 . 1 21 21 GLU H H 1 9.411 0.000 . 1 . . . . . 21 GLU H . 52352 1 34 . 1 . 1 21 21 GLU N N 15 116.561 0.003 . 1 . . . . . 21 GLU N . 52352 1 35 . 1 . 1 22 22 GLU H H 1 7.869 0.001 . 1 . . . . . 22 GLU H . 52352 1 36 . 1 . 1 22 22 GLU N N 15 116.931 0.002 . 1 . . . . . 22 GLU N . 52352 1 37 . 1 . 1 23 23 VAL H H 1 7.530 0.000 . 1 . . . . . 23 VAL H . 52352 1 38 . 1 . 1 23 23 VAL N N 15 122.308 0.003 . 1 . . . . . 23 VAL N . 52352 1 39 . 1 . 1 24 24 THR H H 1 7.324 0.000 . 1 . . . . . 24 THR H . 52352 1 40 . 1 . 1 24 24 THR N N 15 115.586 0.006 . 1 . . . . . 24 THR N . 52352 1 41 . 1 . 1 25 25 ASN H H 1 8.580 0.000 . 1 . . . . . 25 ASN H . 52352 1 42 . 1 . 1 25 25 ASN N N 15 118.813 0.002 . 1 . . . . . 25 ASN N . 52352 1 43 . 1 . 1 26 26 ASN H H 1 8.166 0.000 . 1 . . . . . 26 ASN H . 52352 1 44 . 1 . 1 26 26 ASN N N 15 111.762 0.004 . 1 . . . . . 26 ASN N . 52352 1 45 . 1 . 1 27 27 ALA H H 1 7.298 0.000 . 1 . . . . . 27 ALA H . 52352 1 46 . 1 . 1 27 27 ALA N N 15 122.856 0.003 . 1 . . . . . 27 ALA N . 52352 1 47 . 1 . 1 28 28 SER H H 1 9.938 0.001 . 1 . . . . . 28 SER H . 52352 1 48 . 1 . 1 28 28 SER N N 15 116.972 0.005 . 1 . . . . . 28 SER N . 52352 1 49 . 1 . 1 29 29 PHE H H 1 7.562 0.000 . 1 . . . . . 29 PHE H . 52352 1 50 . 1 . 1 29 29 PHE N N 15 125.052 0.002 . 1 . . . . . 29 PHE N . 52352 1 51 . 1 . 1 30 30 VAL H H 1 8.756 0.000 . 1 . . . . . 30 VAL H . 52352 1 52 . 1 . 1 30 30 VAL N N 15 116.635 0.002 . 1 . . . . . 30 VAL N . 52352 1 53 . 1 . 1 31 31 GLU H H 1 8.299 0.000 . 1 . . . . . 31 GLU H . 52352 1 54 . 1 . 1 31 31 GLU N N 15 116.775 0.005 . 1 . . . . . 31 GLU N . 52352 1 55 . 1 . 1 32 32 ASP H H 1 7.766 0.000 . 1 . . . . . 32 ASP H . 52352 1 56 . 1 . 1 32 32 ASP N N 15 113.910 0.005 . 1 . . . . . 32 ASP N . 52352 1 57 . 1 . 1 33 33 LEU H H 1 7.359 0.000 . 1 . . . . . 33 LEU H . 52352 1 58 . 1 . 1 33 33 LEU N N 15 115.349 0.006 . 1 . . . . . 33 LEU N . 52352 1 59 . 1 . 1 34 34 GLY H H 1 7.227 0.000 . 1 . . . . . 34 GLY H . 52352 1 60 . 1 . 1 34 34 GLY N N 15 106.378 0.003 . 1 . . . . . 34 GLY N . 52352 1 61 . 1 . 1 35 35 ALA H H 1 8.454 0.000 . 1 . . . . . 35 ALA H . 52352 1 62 . 1 . 1 35 35 ALA N N 15 122.661 0.003 . 1 . . . . . 35 ALA N . 52352 1 63 . 1 . 1 37 37 SER H H 1 8.650 0.000 . 1 . . . . . 37 SER H . 52352 1 64 . 1 . 1 37 37 SER N N 15 113.122 0.007 . 1 . . . . . 37 SER N . 52352 1 65 . 1 . 1 38 38 LEU H H 1 8.173 0.000 . 1 . . . . . 38 LEU H . 52352 1 66 . 1 . 1 38 38 LEU N N 15 123.553 0.002 . 1 . . . . . 38 LEU N . 52352 1 67 . 1 . 1 39 39 ASP H H 1 8.331 0.000 . 1 . . . . . 39 ASP H . 52352 1 68 . 1 . 1 39 39 ASP N N 15 119.681 0.003 . 1 . . . . . 39 ASP N . 52352 1 69 . 1 . 1 40 40 THR H H 1 8.095 0.011 . 1 . . . . . 40 THR H . 52352 1 70 . 1 . 1 40 40 THR N N 15 111.952 0.034 . 1 . . . . . 40 THR N . 52352 1 71 . 1 . 1 41 41 VAL H H 1 7.228 0.000 . 1 . . . . . 41 VAL H . 52352 1 72 . 1 . 1 41 41 VAL N N 15 121.043 0.002 . 1 . . . . . 41 VAL N . 52352 1 73 . 1 . 1 42 42 GLU H H 1 7.807 0.000 . 1 . . . . . 42 GLU H . 52352 1 74 . 1 . 1 42 42 GLU N N 15 119.054 0.004 . 1 . . . . . 42 GLU N . 52352 1 75 . 1 . 1 43 43 LEU H H 1 8.402 0.000 . 1 . . . . . 43 LEU H . 52352 1 76 . 1 . 1 43 43 LEU N N 15 121.334 0.004 . 1 . . . . . 43 LEU N . 52352 1 77 . 1 . 1 44 44 VAL H H 1 7.981 0.001 . 1 . . . . . 44 VAL H . 52352 1 78 . 1 . 1 44 44 VAL N N 15 119.068 0.007 . 1 . . . . . 44 VAL N . 52352 1 79 . 1 . 1 45 45 MET H H 1 7.763 0.000 . 1 . . . . . 45 MET H . 52352 1 80 . 1 . 1 45 45 MET N N 15 116.962 0.003 . 1 . . . . . 45 MET N . 52352 1 81 . 1 . 1 46 46 ALA H H 1 8.161 0.007 . 1 . . . . . 46 ALA H . 52352 1 82 . 1 . 1 46 46 ALA N N 15 121.624 0.051 . 1 . . . . . 46 ALA N . 52352 1 83 . 1 . 1 47 47 LEU H H 1 8.386 0.000 . 1 . . . . . 47 LEU H . 52352 1 84 . 1 . 1 47 47 LEU N N 15 120.438 0.003 . 1 . . . . . 47 LEU N . 52352 1 85 . 1 . 1 48 48 GLU H H 1 8.697 0.000 . 1 . . . . . 48 GLU H . 52352 1 86 . 1 . 1 48 48 GLU N N 15 119.890 0.003 . 1 . . . . . 48 GLU N . 52352 1 87 . 1 . 1 49 49 GLU H H 1 7.854 0.001 . 1 . . . . . 49 GLU H . 52352 1 88 . 1 . 1 49 49 GLU N N 15 116.950 0.005 . 1 . . . . . 49 GLU N . 52352 1 89 . 1 . 1 50 50 GLU H H 1 7.985 0.000 . 1 . . . . . 50 GLU H . 52352 1 90 . 1 . 1 50 50 GLU N N 15 119.110 0.005 . 1 . . . . . 50 GLU N . 52352 1 91 . 1 . 1 51 51 PHE H H 1 7.791 0.000 . 1 . . . . . 51 PHE H . 52352 1 92 . 1 . 1 51 51 PHE N N 15 111.439 0.004 . 1 . . . . . 51 PHE N . 52352 1 93 . 1 . 1 52 52 ASP H H 1 7.869 0.000 . 1 . . . . . 52 ASP H . 52352 1 94 . 1 . 1 52 52 ASP N N 15 122.214 0.003 . 1 . . . . . 52 ASP N . 52352 1 95 . 1 . 1 53 53 THR H H 1 8.026 0.000 . 1 . . . . . 53 THR H . 52352 1 96 . 1 . 1 53 53 THR N N 15 112.110 0.004 . 1 . . . . . 53 THR N . 52352 1 97 . 1 . 1 54 54 GLU H H 1 8.112 0.000 . 1 . . . . . 54 GLU H . 52352 1 98 . 1 . 1 54 54 GLU N N 15 122.511 0.003 . 1 . . . . . 54 GLU N . 52352 1 99 . 1 . 1 58 58 GLU H H 1 9.264 0.001 . 1 . . . . . 58 GLU H . 52352 1 100 . 1 . 1 58 58 GLU N N 15 116.246 0.002 . 1 . . . . . 58 GLU N . 52352 1 101 . 1 . 1 59 59 GLU H H 1 7.219 0.000 . 1 . . . . . 59 GLU H . 52352 1 102 . 1 . 1 59 59 GLU N N 15 115.962 0.003 . 1 . . . . . 59 GLU N . 52352 1 103 . 1 . 1 60 60 ALA H H 1 8.174 0.000 . 1 . . . . . 60 ALA H . 52352 1 104 . 1 . 1 60 60 ALA N N 15 122.841 0.001 . 1 . . . . . 60 ALA N . 52352 1 105 . 1 . 1 61 61 GLU H H 1 7.552 0.000 . 1 . . . . . 61 GLU H . 52352 1 106 . 1 . 1 61 61 GLU N N 15 112.165 0.006 . 1 . . . . . 61 GLU N . 52352 1 107 . 1 . 1 62 62 LYS H H 1 7.035 0.000 . 1 . . . . . 62 LYS H . 52352 1 108 . 1 . 1 62 62 LYS N N 15 114.068 0.004 . 1 . . . . . 62 LYS N . 52352 1 109 . 1 . 1 63 63 ILE H H 1 7.625 0.000 . 1 . . . . . 63 ILE H . 52352 1 110 . 1 . 1 63 63 ILE N N 15 122.669 0.003 . 1 . . . . . 63 ILE N . 52352 1 111 . 1 . 1 65 65 THR H H 1 7.239 0.000 . 1 . . . . . 65 THR H . 52352 1 112 . 1 . 1 65 65 THR N N 15 110.253 0.004 . 1 . . . . . 65 THR N . 52352 1 113 . 1 . 1 66 66 VAL H H 1 7.993 0.000 . 1 . . . . . 66 VAL H . 52352 1 114 . 1 . 1 66 66 VAL N N 15 121.453 0.003 . 1 . . . . . 66 VAL N . 52352 1 115 . 1 . 1 67 67 GLN H H 1 8.682 0.001 . 1 . . . . . 67 GLN H . 52352 1 116 . 1 . 1 67 67 GLN N N 15 117.976 0.003 . 1 . . . . . 67 GLN N . 52352 1 117 . 1 . 1 68 68 ALA H H 1 7.781 0.000 . 1 . . . . . 68 ALA H . 52352 1 118 . 1 . 1 68 68 ALA N N 15 119.289 0.004 . 1 . . . . . 68 ALA N . 52352 1 119 . 1 . 1 69 69 ALA H H 1 7.945 0.000 . 1 . . . . . 69 ALA H . 52352 1 120 . 1 . 1 69 69 ALA N N 15 122.658 0.003 . 1 . . . . . 69 ALA N . 52352 1 121 . 1 . 1 70 70 ILE H H 1 8.118 0.000 . 1 . . . . . 70 ILE H . 52352 1 122 . 1 . 1 70 70 ILE N N 15 119.092 0.005 . 1 . . . . . 70 ILE N . 52352 1 123 . 1 . 1 71 71 ASP H H 1 9.110 0.000 . 1 . . . . . 71 ASP H . 52352 1 124 . 1 . 1 71 71 ASP N N 15 119.140 0.005 . 1 . . . . . 71 ASP N . 52352 1 125 . 1 . 1 72 72 TYR H H 1 8.135 0.007 . 1 . . . . . 72 TYR H . 52352 1 126 . 1 . 1 72 72 TYR N N 15 121.443 0.045 . 1 . . . . . 72 TYR N . 52352 1 127 . 1 . 1 73 73 ILE H H 1 8.114 0.001 . 1 . . . . . 73 ILE H . 52352 1 128 . 1 . 1 73 73 ILE N N 15 120.780 0.004 . 1 . . . . . 73 ILE N . 52352 1 129 . 1 . 1 74 74 ASN H H 1 8.831 0.000 . 1 . . . . . 74 ASN H . 52352 1 130 . 1 . 1 74 74 ASN N N 15 118.237 0.004 . 1 . . . . . 74 ASN N . 52352 1 131 . 1 . 1 75 75 GLY H H 1 7.835 0.000 . 1 . . . . . 75 GLY H . 52352 1 132 . 1 . 1 75 75 GLY N N 15 104.995 0.003 . 1 . . . . . 75 GLY N . 52352 1 133 . 1 . 1 76 76 HIS H H 1 7.655 0.001 . 1 . . . . . 76 HIS H . 52352 1 134 . 1 . 1 76 76 HIS N N 15 118.646 0.003 . 1 . . . . . 76 HIS N . 52352 1 135 . 1 . 1 77 77 GLN H H 1 7.947 0.001 . 1 . . . . . 77 GLN H . 52352 1 136 . 1 . 1 77 77 GLN N N 15 119.631 0.004 . 1 . . . . . 77 GLN N . 52352 1 137 . 1 . 1 78 78 ALA H H 1 8.289 0.000 . 1 . . . . . 78 ALA H . 52352 1 138 . 1 . 1 78 78 ALA N N 15 124.026 0.003 . 1 . . . . . 78 ALA N . 52352 1 139 . 1 . 1 79 79 LEU H H 1 7.979 0.000 . 1 . . . . . 79 LEU H . 52352 1 140 . 1 . 1 79 79 LEU N N 15 120.693 0.002 . 1 . . . . . 79 LEU N . 52352 1 141 . 1 . 1 80 80 GLU H H 1 8.269 0.000 . 1 . . . . . 80 GLU H . 52352 1 142 . 1 . 1 80 80 GLU N N 15 120.468 0.004 . 1 . . . . . 80 GLU N . 52352 1 143 . 1 . 1 81 81 HIS H H 1 8.380 0.000 . 1 . . . . . 81 HIS H . 52352 1 144 . 1 . 1 81 81 HIS N N 15 120.270 0.000 . 1 . . . . . 81 HIS N . 52352 1 stop_ save_