################################### # 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 50431 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shifts_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' . . . 50431 1 2 '3D HNCACB' . . . 50431 1 3 '3D 1H-15N NOESY' . . . 50431 1 4 '3D CBCA(CO)NH' . . . 50431 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 . . 50431 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 ASP H H 1 8.414 0.00 . 1 . . . . . 46 ASP HN . 50431 1 2 . 1 . 1 4 4 ASP N N 15 119.484 0.00 . 1 . . . . . 46 ASP N . 50431 1 3 . 1 . 1 5 5 SER H H 1 8.062 0.00 . 1 . . . . . 47 SER HN . 50431 1 4 . 1 . 1 5 5 SER N N 15 114.707 0.00 . 1 . . . . . 47 SER N . 50431 1 5 . 1 . 1 6 6 ILE H H 1 8.078 0.00 . 1 . . . . . 48 ILE HN . 50431 1 6 . 1 . 1 6 6 ILE N N 15 121.934 0.00 . 1 . . . . . 48 ILE N . 50431 1 7 . 1 . 1 7 7 ARG H H 1 8.737 0.00 . 1 . . . . . 49 ARG HN . 50431 1 8 . 1 . 1 7 7 ARG N N 15 127.055 0.00 . 1 . . . . . 49 ARG N . 50431 1 9 . 1 . 1 8 8 LEU H H 1 8.209 0.00 . 1 . . . . . 50 LEU HN . 50431 1 10 . 1 . 1 8 8 LEU N N 15 124.726 0.00 . 1 . . . . . 50 LEU N . 50431 1 11 . 1 . 1 10 10 ALA H H 1 8.697 0.00 . 1 . . . . . 52 ALA HN . 50431 1 12 . 1 . 1 10 10 ALA N N 15 123.659 0.00 . 1 . . . . . 52 ALA N . 50431 1 13 . 1 . 1 11 11 HIS H H 1 8.244 0.00 . 1 . . . . . 53 HIS HN . 50431 1 14 . 1 . 1 11 11 HIS N N 15 112.327 0.00 . 1 . . . . . 53 HIS N . 50431 1 15 . 1 . 1 12 12 LEU H H 1 7.031 0.00 . 1 . . . . . 54 LEU HN . 50431 1 16 . 1 . 1 12 12 LEU N N 15 119.940 0.00 . 1 . . . . . 54 LEU N . 50431 1 17 . 1 . 1 13 13 ARG H H 1 7.335 0.00 . 1 . . . . . 55 ARG HN . 50431 1 18 . 1 . 1 13 13 ARG N N 15 116.843 0.00 . 1 . . . . . 55 ARG N . 50431 1 19 . 1 . 1 14 14 LEU H H 1 7.980 0.00 . 1 . . . . . 56 LEU HN . 50431 1 20 . 1 . 1 14 14 LEU N N 15 119.992 0.00 . 1 . . . . . 56 LEU N . 50431 1 21 . 1 . 1 17 17 ILE H H 1 7.088 0.00 . 1 . . . . . 59 ILE HN . 50431 1 22 . 1 . 1 17 17 ILE N N 15 112.920 0.00 . 1 . . . . . 59 ILE N . 50431 1 23 . 1 . 1 18 18 TYR H H 1 7.871 0.00 . 1 . . . . . 60 TYR HN . 50431 1 24 . 1 . 1 18 18 TYR N N 15 119.451 0.00 . 1 . . . . . 60 TYR N . 50431 1 25 . 1 . 1 19 19 TRP H H 1 8.021 0.00 . 1 . . . . . 61 TRP HN . 50431 1 26 . 1 . 1 19 19 TRP N N 15 121.443 0.00 . 1 . . . . . 61 TRP N . 50431 1 27 . 1 . 1 20 20 SER H H 1 10.658 0.00 . 1 . . . . . 62 SER HN . 50431 1 28 . 1 . 1 20 20 SER N N 15 126.045 0.00 . 1 . . . . . 62 SER N . 50431 1 29 . 1 . 1 21 21 ARG H H 1 9.370 0.00 . 1 . . . . . 63 ARG HN . 50431 1 30 . 1 . 1 21 21 ARG N N 15 121.289 0.00 . 1 . . . . . 63 ARG N . 50431 1 31 . 1 . 1 22 22 ASP H H 1 8.333 0.00 . 1 . . . . . 64 ASP HN . 50431 1 32 . 1 . 1 22 22 ASP N N 15 120.481 0.00 . 1 . . . . . 64 ASP N . 50431 1 33 . 1 . 1 23 23 ASP H H 1 7.941 0.00 . 1 . . . . . 65 ASP HN . 50431 1 34 . 1 . 1 23 23 ASP N N 15 122.082 0.00 . 1 . . . . . 65 ASP N . 50431 1 35 . 1 . 1 24 24 VAL H H 1 8.217 0.00 . 1 . . . . . 66 VAL HN . 50431 1 36 . 1 . 1 24 24 VAL N N 15 120.100 0.00 . 1 . . . . . 66 VAL N . 50431 1 37 . 1 . 1 25 25 ALA H H 1 7.684 0.00 . 1 . . . . . 67 ALA HN . 50431 1 38 . 1 . 1 25 25 ALA N N 15 120.850 0.00 . 1 . . . . . 67 ALA N . 50431 1 39 . 1 . 1 26 26 GLN H H 1 8.295 0.00 . 1 . . . . . 68 GLN HN . 50431 1 40 . 1 . 1 26 26 GLN N N 15 117.843 0.00 . 1 . . . . . 68 GLN N . 50431 1 41 . 1 . 1 27 27 TRP H H 1 8.911 0.00 . 1 . . . . . 69 TRP HN . 50431 1 42 . 1 . 1 27 27 TRP N N 15 125.930 0.00 . 1 . . . . . 69 TRP N . 50431 1 43 . 1 . 1 28 28 LEU H H 1 8.328 0.00 . 1 . . . . . 70 LEU HN . 50431 1 44 . 1 . 1 28 28 LEU N N 15 118.218 0.00 . 1 . . . . . 70 LEU N . 50431 1 45 . 1 . 1 29 29 LYS H H 1 7.410 0.00 . 1 . . . . . 71 LYS HN . 50431 1 46 . 1 . 1 29 29 LYS N N 15 117.342 0.00 . 1 . . . . . 71 LYS N . 50431 1 47 . 1 . 1 30 30 TRP H H 1 8.390 0.00 . 1 . . . . . 72 TRP HN . 50431 1 48 . 1 . 1 30 30 TRP N N 15 122.139 0.00 . 1 . . . . . 72 TRP N . 50431 1 49 . 1 . 1 31 31 ALA H H 1 8.879 0.00 . 1 . . . . . 73 ALA HN . 50431 1 50 . 1 . 1 31 31 ALA N N 15 122.049 0.00 . 1 . . . . . 73 ALA N . 50431 1 51 . 1 . 1 32 32 GLU H H 1 7.917 0.00 . 1 . . . . . 74 GLU HN . 50431 1 52 . 1 . 1 32 32 GLU N N 15 116.314 0.00 . 1 . . . . . 74 GLU N . 50431 1 53 . 1 . 1 33 33 ASN H H 1 7.331 0.00 . 1 . . . . . 75 ASN HN . 50431 1 54 . 1 . 1 33 33 ASN N N 15 114.785 0.00 . 1 . . . . . 75 ASN N . 50431 1 55 . 1 . 1 34 34 GLU H H 1 8.619 0.00 . 1 . . . . . 76 GLU HN . 50431 1 56 . 1 . 1 34 34 GLU N N 15 120.613 0.00 . 1 . . . . . 76 GLU N . 50431 1 57 . 1 . 1 35 35 PHE H H 1 7.533 0.00 . 1 . . . . . 77 PHE HN . 50431 1 58 . 1 . 1 35 35 PHE N N 15 112.341 0.00 . 1 . . . . . 77 PHE N . 50431 1 59 . 1 . 1 36 36 SER H H 1 7.216 0.00 . 1 . . . . . 78 SER HN . 50431 1 60 . 1 . 1 36 36 SER N N 15 113.400 0.00 . 1 . . . . . 78 SER N . 50431 1 61 . 1 . 1 37 37 LEU H H 1 7.609 0.00 . 1 . . . . . 79 LEU HN . 50431 1 62 . 1 . 1 37 37 LEU N N 15 117.341 0.00 . 1 . . . . . 79 LEU N . 50431 1 63 . 1 . 1 38 38 ARG H H 1 8.239 0.00 . 1 . . . . . 80 ARG HN . 50431 1 64 . 1 . 1 38 38 ARG N N 15 121.977 0.00 . 1 . . . . . 80 ARG N . 50431 1 65 . 1 . 1 40 40 ILE H H 1 8.390 0.00 . 1 . . . . . 82 ILE HN . 50431 1 66 . 1 . 1 40 40 ILE N N 15 121.134 0.00 . 1 . . . . . 82 ILE N . 50431 1 67 . 1 . 1 41 41 ASP H H 1 8.598 0.00 . 1 . . . . . 83 ASP HN . 50431 1 68 . 1 . 1 41 41 ASP N N 15 124.437 0.00 . 1 . . . . . 83 ASP N . 50431 1 69 . 1 . 1 43 43 ASN H H 1 8.815 0.00 . 1 . . . . . 85 ASN HN . 50431 1 70 . 1 . 1 43 43 ASN N N 15 118.964 0.00 . 1 . . . . . 85 ASN N . 50431 1 71 . 1 . 1 44 44 THR H H 1 7.830 0.00 . 1 . . . . . 86 THR HN . 50431 1 72 . 1 . 1 44 44 THR N N 15 113.345 0.00 . 1 . . . . . 86 THR N . 50431 1 73 . 1 . 1 45 45 PHE H H 1 8.081 0.00 . 1 . . . . . 87 PHE HN . 50431 1 74 . 1 . 1 45 45 PHE N N 15 119.630 0.00 . 1 . . . . . 87 PHE N . 50431 1 75 . 1 . 1 46 46 GLU H H 1 8.269 0.00 . 1 . . . . . 88 GLU HN . 50431 1 76 . 1 . 1 46 46 GLU N N 15 125.641 0.00 . 1 . . . . . 88 GLU N . 50431 1 77 . 1 . 1 47 47 MET H H 1 7.825 0.00 . 1 . . . . . 89 MET HN . 50431 1 78 . 1 . 1 47 47 MET N N 15 118.073 0.00 . 1 . . . . . 89 MET N . 50431 1 79 . 1 . 1 48 48 ASN H H 1 7.595 0.00 . 1 . . . . . 90 ASN HN . 50431 1 80 . 1 . 1 48 48 ASN N N 15 112.956 0.00 . 1 . . . . . 90 ASN N . 50431 1 81 . 1 . 1 49 49 GLY H H 1 8.365 0.00 . 1 . . . . . 91 GLY HN . 50431 1 82 . 1 . 1 49 49 GLY N N 15 104.129 0.00 . 1 . . . . . 91 GLY N . 50431 1 83 . 1 . 1 50 50 LYS H H 1 7.579 0.00 . 1 . . . . . 92 LYS HN . 50431 1 84 . 1 . 1 50 50 LYS N N 15 118.084 0.00 . 1 . . . . . 92 LYS N . 50431 1 85 . 1 . 1 51 51 ALA H H 1 7.398 0.00 . 1 . . . . . 93 ALA HN . 50431 1 86 . 1 . 1 51 51 ALA N N 15 118.443 0.00 . 1 . . . . . 93 ALA N . 50431 1 87 . 1 . 1 52 52 LEU H H 1 7.802 0.00 . 1 . . . . . 94 LEU HN . 50431 1 88 . 1 . 1 52 52 LEU N N 15 118.493 0.00 . 1 . . . . . 94 LEU N . 50431 1 89 . 1 . 1 53 53 LEU H H 1 7.289 0.00 . 1 . . . . . 95 LEU HN . 50431 1 90 . 1 . 1 53 53 LEU N N 15 113.843 0.00 . 1 . . . . . 95 LEU N . 50431 1 91 . 1 . 1 54 54 LEU H H 1 7.719 0.00 . 1 . . . . . 96 LEU HN . 50431 1 92 . 1 . 1 54 54 LEU N N 15 118.778 0.00 . 1 . . . . . 96 LEU N . 50431 1 93 . 1 . 1 55 55 LEU H H 1 6.907 0.00 . 1 . . . . . 97 LEU HN . 50431 1 94 . 1 . 1 55 55 LEU N N 15 115.509 0.00 . 1 . . . . . 97 LEU N . 50431 1 95 . 1 . 1 56 56 THR H H 1 9.456 0.00 . 1 . . . . . 98 THR HN . 50431 1 96 . 1 . 1 56 56 THR N N 15 113.308 0.00 . 1 . . . . . 98 THR N . 50431 1 97 . 1 . 1 57 57 LYS H H 1 8.566 0.00 . 1 . . . . . 99 LYS HN . 50431 1 98 . 1 . 1 57 57 LYS N N 15 122.637 0.00 . 1 . . . . . 99 LYS N . 50431 1 99 . 1 . 1 58 58 GLU H H 1 8.152 0.00 . 1 . . . . . 100 GLU HN . 50431 1 100 . 1 . 1 58 58 GLU N N 15 116.892 0.00 . 1 . . . . . 100 GLU N . 50431 1 101 . 1 . 1 59 59 ASP H H 1 7.744 0.00 . 1 . . . . . 101 ASP HN . 50431 1 102 . 1 . 1 59 59 ASP N N 15 122.162 0.00 . 1 . . . . . 101 ASP N . 50431 1 103 . 1 . 1 60 60 PHE H H 1 8.246 0.00 . 1 . . . . . 102 PHE HN . 50431 1 104 . 1 . 1 60 60 PHE N N 15 120.833 0.00 . 1 . . . . . 102 PHE N . 50431 1 105 . 1 . 1 61 61 ARG H H 1 8.496 0.00 . 1 . . . . . 103 ARG HN . 50431 1 106 . 1 . 1 61 61 ARG N N 15 123.354 0.00 . 1 . . . . . 103 ARG N . 50431 1 107 . 1 . 1 62 62 TYR H H 1 8.226 0.00 . 1 . . . . . 104 TYR HN . 50431 1 108 . 1 . 1 62 62 TYR N N 15 119.564 0.00 . 1 . . . . . 104 TYR N . 50431 1 109 . 1 . 1 63 63 ARG H H 1 7.710 0.00 . 1 . . . . . 105 ARG HN . 50431 1 110 . 1 . 1 63 63 ARG N N 15 116.953 0.00 . 1 . . . . . 105 ARG N . 50431 1 111 . 1 . 1 64 64 SER H H 1 8.288 0.00 . 1 . . . . . 106 SER HN . 50431 1 112 . 1 . 1 64 64 SER N N 15 109.905 0.00 . 1 . . . . . 106 SER N . 50431 1 113 . 1 . 1 66 66 HIS H H 1 8.377 0.00 . 1 . . . . . 108 HIS HN . 50431 1 114 . 1 . 1 66 66 HIS N N 15 111.579 0.00 . 1 . . . . . 108 HIS N . 50431 1 115 . 1 . 1 67 67 SER H H 1 7.444 0.00 . 1 . . . . . 109 SER HN . 50431 1 116 . 1 . 1 67 67 SER N N 15 112.139 0.00 . 1 . . . . . 109 SER N . 50431 1 117 . 1 . 1 68 68 GLY H H 1 9.358 0.00 . 1 . . . . . 110 GLY HN . 50431 1 118 . 1 . 1 68 68 GLY N N 15 112.331 0.00 . 1 . . . . . 110 GLY N . 50431 1 119 . 1 . 1 69 69 ASP H H 1 8.692 0.00 . 1 . . . . . 111 ASP HN . 50431 1 120 . 1 . 1 69 69 ASP N N 15 121.097 0.00 . 1 . . . . . 111 ASP N . 50431 1 121 . 1 . 1 70 70 GLU H H 1 8.485 0.00 . 1 . . . . . 112 GLU HN . 50431 1 122 . 1 . 1 70 70 GLU N N 15 119.376 0.00 . 1 . . . . . 112 GLU N . 50431 1 123 . 1 . 1 71 71 LEU H H 1 8.632 0.00 . 1 . . . . . 113 LEU HN . 50431 1 124 . 1 . 1 71 71 LEU N N 15 119.693 0.00 . 1 . . . . . 113 LEU N . 50431 1 125 . 1 . 1 72 72 TYR H H 1 8.457 0.00 . 1 . . . . . 114 TYR HN . 50431 1 126 . 1 . 1 72 72 TYR N N 15 119.805 0.00 . 1 . . . . . 114 TYR N . 50431 1 127 . 1 . 1 73 73 GLU H H 1 8.021 0.00 . 1 . . . . . 115 GLU HN . 50431 1 128 . 1 . 1 73 73 GLU N N 15 118.064 0.00 . 1 . . . . . 115 GLU N . 50431 1 129 . 1 . 1 74 74 LEU H H 1 8.485 0.00 . 1 . . . . . 116 LEU HN . 50431 1 130 . 1 . 1 74 74 LEU N N 15 122.559 0.00 . 1 . . . . . 116 LEU N . 50431 1 131 . 1 . 1 75 75 LEU H H 1 8.414 0.00 . 1 . . . . . 117 LEU HN . 50431 1 132 . 1 . 1 75 75 LEU N N 15 120.889 0.00 . 1 . . . . . 117 LEU N . 50431 1 133 . 1 . 1 76 76 GLN H H 1 7.913 0.00 . 1 . . . . . 118 GLN HN . 50431 1 134 . 1 . 1 76 76 GLN N N 15 115.034 0.00 . 1 . . . . . 118 GLN N . 50431 1 135 . 1 . 1 77 77 HIS H H 1 8.055 0.00 . 1 . . . . . 119 HIS HN . 50431 1 136 . 1 . 1 77 77 HIS N N 15 119.076 0.00 . 1 . . . . . 119 HIS N . 50431 1 137 . 1 . 1 78 78 ILE H H 1 8.235 0.00 . 1 . . . . . 120 ILE HN . 50431 1 138 . 1 . 1 78 78 ILE N N 15 120.769 0.00 . 1 . . . . . 120 ILE N . 50431 1 139 . 1 . 1 79 79 LEU H H 1 8.226 0.00 . 1 . . . . . 121 LEU HN . 50431 1 140 . 1 . 1 79 79 LEU N N 15 119.737 0.00 . 1 . . . . . 121 LEU N . 50431 1 141 . 1 . 1 80 80 LYS H H 1 7.549 0.00 . 1 . . . . . 122 LYS HN . 50431 1 142 . 1 . 1 80 80 LYS N N 15 117.095 0.00 . 1 . . . . . 122 LYS N . 50431 1 143 . 1 . 1 81 81 GLN H H 1 7.747 0.00 . 1 . . . . . 123 GLN HN . 50431 1 144 . 1 . 1 81 81 GLN N N 15 117.841 0.00 . 1 . . . . . 123 GLN N . 50431 1 145 . 1 . 1 82 82 ARG H H 1 7.929 0.00 . 1 . . . . . 124 ARG HN . 50431 1 146 . 1 . 1 82 82 ARG N N 15 120.760 0.00 . 1 . . . . . 124 ARG N . 50431 1 147 . 1 . 1 83 83 LYS H H 1 7.881 0.00 . 1 . . . . . 125 LYS HN . 50431 1 148 . 1 . 1 83 83 LYS N N 15 128.164 0.00 . 1 . . . . . 125 LYS N . 50431 1 stop_ save_