################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5925 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5925 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 1 1 MET C C 13 171.653717 0.140 . 1 . . . . . . . . 5925 1 2 . 1 1 2 2 GLU H H 1 8.9928799 0.050 . 1 . . . . . . . . 5925 1 3 . 1 1 2 2 GLU C C 13 173.590469 0.140 . 1 . . . . . . . . 5925 1 4 . 1 1 2 2 GLU N N 15 124.496856 0.600 . 1 . . . . . . . . 5925 1 5 . 1 1 3 3 ALA H H 1 8.9790401 0.050 . 1 . . . . . . . . 5925 1 6 . 1 1 3 3 ALA C C 13 174.107070 0.140 . 1 . . . . . . . . 5925 1 7 . 1 1 3 3 ALA N N 15 121.020767 0.600 . 1 . . . . . . . . 5925 1 8 . 1 1 4 4 ILE H H 1 8.8369999 0.050 . 1 . . . . . . . . 5925 1 9 . 1 1 4 4 ILE C C 13 175.808807 0.140 . 1 . . . . . . . . 5925 1 10 . 1 1 4 4 ILE N N 15 118.283317 0.600 . 1 . . . . . . . . 5925 1 11 . 1 1 5 5 ALA H H 1 8.8104897 0.050 . 1 . . . . . . . . 5925 1 12 . 1 1 5 5 ALA C C 13 178.822952 0.140 . 1 . . . . . . . . 5925 1 13 . 1 1 5 5 ALA N N 15 127.256698 0.600 . 1 . . . . . . . . 5925 1 14 . 1 1 6 6 LYS H H 1 9.4661503 0.050 . 1 . . . . . . . . 5925 1 15 . 1 1 6 6 LYS C C 13 174.557922 0.140 . 1 . . . . . . . . 5925 1 16 . 1 1 6 6 LYS N N 15 124.613288 0.600 . 1 . . . . . . . . 5925 1 17 . 1 1 7 7 HIS H H 1 7.6236501 0.050 . 1 . . . . . . . . 5925 1 18 . 1 1 7 7 HIS C C 13 171.883117 0.140 . 1 . . . . . . . . 5925 1 19 . 1 1 7 7 HIS N N 15 113.239883 0.600 . 1 . . . . . . . . 5925 1 20 . 1 1 8 8 ASP H H 1 8.8169003 0.050 . 1 . . . . . . . . 5925 1 21 . 1 1 8 8 ASP C C 13 175.675064 0.140 . 1 . . . . . . . . 5925 1 22 . 1 1 8 8 ASP N N 15 119.916572 0.600 . 1 . . . . . . . . 5925 1 23 . 1 1 9 9 PHE H H 1 8.6369305 0.050 . 1 . . . . . . . . 5925 1 24 . 1 1 9 9 PHE C C 13 173.290603 0.140 . 1 . . . . . . . . 5925 1 25 . 1 1 9 9 PHE N N 15 120.622108 0.600 . 1 . . . . . . . . 5925 1 26 . 1 1 10 10 SER H H 1 7.6644201 0.050 . 1 . . . . . . . . 5925 1 27 . 1 1 10 10 SER C C 13 180.556610 0.140 . 1 . . . . . . . . 5925 1 28 . 1 1 10 10 SER N N 15 122.883010 0.600 . 1 . . . . . . . . 5925 1 29 . 1 1 11 11 ALA H H 1 8.2965097 0.050 . 1 . . . . . . . . 5925 1 30 . 1 1 11 11 ALA C C 13 178.327743 0.140 . 1 . . . . . . . . 5925 1 31 . 1 1 11 11 ALA N N 15 126.693069 0.600 . 1 . . . . . . . . 5925 1 32 . 1 1 12 12 THR H H 1 8.6966496 0.050 . 1 . . . . . . . . 5925 1 33 . 1 1 12 12 THR C C 13 173.092346 0.140 . 1 . . . . . . . . 5925 1 34 . 1 1 12 12 THR N N 15 111.838226 0.600 . 1 . . . . . . . . 5925 1 35 . 1 1 13 13 ALA H H 1 7.4297600 0.050 . 1 . . . . . . . . 5925 1 36 . 1 1 13 13 ALA C C 13 177.898880 0.140 . 1 . . . . . . . . 5925 1 37 . 1 1 13 13 ALA N N 15 122.724502 0.600 . 1 . . . . . . . . 5925 1 38 . 1 1 14 14 ASP H H 1 8.6391497 0.050 . 1 . . . . . . . . 5925 1 39 . 1 1 14 14 ASP C C 13 175.722335 0.140 . 1 . . . . . . . . 5925 1 40 . 1 1 14 14 ASP N N 15 118.418487 0.600 . 1 . . . . . . . . 5925 1 41 . 1 1 15 15 ASP H H 1 8.2125797 0.050 . 1 . . . . . . . . 5925 1 42 . 1 1 15 15 ASP C C 13 175.898025 0.140 . 1 . . . . . . . . 5925 1 43 . 1 1 15 15 ASP N N 15 113.971153 0.600 . 1 . . . . . . . . 5925 1 44 . 1 1 16 16 GLU H H 1 7.4380102 0.050 . 1 . . . . . . . . 5925 1 45 . 1 1 16 16 GLU C C 13 174.874191 0.140 . 1 . . . . . . . . 5925 1 46 . 1 1 16 16 GLU N N 15 118.139556 0.600 . 1 . . . . . . . . 5925 1 47 . 1 1 17 17 LEU H H 1 8.4792805 0.050 . 1 . . . . . . . . 5925 1 48 . 1 1 17 17 LEU C C 13 174.269424 0.140 . 1 . . . . . . . . 5925 1 49 . 1 1 17 17 LEU N N 15 123.667343 0.600 . 1 . . . . . . . . 5925 1 50 . 1 1 18 18 SER H H 1 7.9001002 0.050 . 1 . . . . . . . . 5925 1 51 . 1 1 18 18 SER C C 13 173.510025 0.140 . 1 . . . . . . . . 5925 1 52 . 1 1 18 18 SER N N 15 116.510429 0.600 . 1 . . . . . . . . 5925 1 53 . 1 1 19 19 PHE H H 1 8.6691799 0.050 . 1 . . . . . . . . 5925 1 54 . 1 1 19 19 PHE C C 13 173.577529 0.140 . 1 . . . . . . . . 5925 1 55 . 1 1 19 19 PHE N N 15 113.842292 0.600 . 1 . . . . . . . . 5925 1 56 . 1 1 20 20 ARG H H 1 9.4464903 0.050 . 1 . . . . . . . . 5925 1 57 . 1 1 20 20 ARG C C 13 175.562088 0.140 . 1 . . . . . . . . 5925 1 58 . 1 1 20 20 ARG N N 15 118.478439 0.600 . 1 . . . . . . . . 5925 1 59 . 1 1 21 21 LYS H H 1 9.2847204 0.050 . 1 . . . . . . . . 5925 1 60 . 1 1 21 21 LYS C C 13 176.944427 0.140 . 1 . . . . . . . . 5925 1 61 . 1 1 21 21 LYS N N 15 119.658218 0.600 . 1 . . . . . . . . 5925 1 62 . 1 1 22 22 THR H H 1 8.8044701 0.050 . 1 . . . . . . . . 5925 1 63 . 1 1 22 22 THR C C 13 173.200836 0.140 . 1 . . . . . . . . 5925 1 64 . 1 1 22 22 THR N N 15 116.448173 0.600 . 1 . . . . . . . . 5925 1 65 . 1 1 23 23 GLY H H 1 8.1894102 0.050 . 1 . . . . . . . . 5925 1 66 . 1 1 23 23 GLY C C 13 173.937225 0.140 . 1 . . . . . . . . 5925 1 67 . 1 1 23 23 GLY N N 15 119.912933 0.600 . 1 . . . . . . . . 5925 1 68 . 1 1 24 24 ILE H H 1 8.2207603 0.050 . 1 . . . . . . . . 5925 1 69 . 1 1 24 24 ILE C C 13 175.494964 0.140 . 1 . . . . . . . . 5925 1 70 . 1 1 24 24 ILE N N 15 119.691848 0.600 . 1 . . . . . . . . 5925 1 71 . 1 1 25 25 LEU H H 1 9.0917101 0.050 . 1 . . . . . . . . 5925 1 72 . 1 1 25 25 LEU C C 13 175.199462 0.140 . 1 . . . . . . . . 5925 1 73 . 1 1 25 25 LEU N N 15 127.405212 0.600 . 1 . . . . . . . . 5925 1 74 . 1 1 26 26 LYS H H 1 8.2651901 0.050 . 1 . . . . . . . . 5925 1 75 . 1 1 26 26 LYS C C 13 175.726272 0.140 . 1 . . . . . . . . 5925 1 76 . 1 1 26 26 LYS N N 15 121.334167 0.600 . 1 . . . . . . . . 5925 1 77 . 1 1 27 27 ILE H H 1 8.4390802 0.050 . 1 . . . . . . . . 5925 1 78 . 1 1 27 27 ILE C C 13 175.420486 0.140 . 1 . . . . . . . . 5925 1 79 . 1 1 27 27 ILE N N 15 123.834030 0.600 . 1 . . . . . . . . 5925 1 80 . 1 1 28 28 LEU H H 1 9.2509499 0.050 . 1 . . . . . . . . 5925 1 81 . 1 1 28 28 LEU C C 13 177.015167 0.140 . 1 . . . . . . . . 5925 1 82 . 1 1 28 28 LEU N N 15 128.036254 0.600 . 1 . . . . . . . . 5925 1 83 . 1 1 29 29 ASN H H 1 7.6533999 0.050 . 1 . . . . . . . . 5925 1 84 . 1 1 29 29 ASN C C 13 173.253143 0.140 . 1 . . . . . . . . 5925 1 85 . 1 1 29 29 ASN N N 15 113.202270 0.600 . 1 . . . . . . . . 5925 1 86 . 1 1 30 30 MET H H 1 8.8427401 0.050 . 1 . . . . . . . . 5925 1 87 . 1 1 30 30 MET C C 13 174.417968 0.140 . 1 . . . . . . . . 5925 1 88 . 1 1 30 30 MET N N 15 122.680099 0.600 . 1 . . . . . . . . 5925 1 89 . 1 1 31 31 GLY H H 1 8.1349297 0.050 . 1 . . . . . . . . 5925 1 90 . 1 1 31 31 GLY C C 13 176.417755 0.140 . 1 . . . . . . . . 5925 1 91 . 1 1 31 31 GLY N N 15 120.649177 0.600 . 1 . . . . . . . . 5925 1 92 . 1 1 32 32 ASP H H 1 8.4657297 0.050 . 1 . . . . . . . . 5925 1 93 . 1 1 32 32 ASP C C 13 176.143005 0.140 . 1 . . . . . . . . 5925 1 94 . 1 1 32 32 ASP N N 15 120.518241 0.600 . 1 . . . . . . . . 5925 1 95 . 1 1 33 33 ASP H H 1 8.2629499 0.050 . 1 . . . . . . . . 5925 1 96 . 1 1 33 33 ASP C C 13 175.178527 0.140 . 1 . . . . . . . . 5925 1 97 . 1 1 33 33 ASP N N 15 118.026252 0.600 . 1 . . . . . . . . 5925 1 98 . 1 1 34 34 SER H H 1 8.1925097 0.050 . 1 . . . . . . . . 5925 1 99 . 1 1 34 34 SER C C 13 174.633194 0.140 . 1 . . . . . . . . 5925 1 100 . 1 1 34 34 SER N N 15 115.058380 0.600 . 1 . . . . . . . . 5925 1 101 . 1 1 35 35 ASN H H 1 8.9226704 0.050 . 1 . . . . . . . . 5925 1 102 . 1 1 35 35 ASN C C 13 174.369308 0.140 . 1 . . . . . . . . 5925 1 103 . 1 1 35 35 ASN N N 15 118.643066 0.600 . 1 . . . . . . . . 5925 1 104 . 1 1 36 36 TRP H H 1 8.0120401 0.050 . 1 . . . . . . . . 5925 1 105 . 1 1 36 36 TRP C C 13 174.704116 0.140 . 1 . . . . . . . . 5925 1 106 . 1 1 36 36 TRP N N 15 120.469108 0.600 . 1 . . . . . . . . 5925 1 107 . 1 1 37 37 TYR H H 1 8.9892502 0.050 . 1 . . . . . . . . 5925 1 108 . 1 1 37 37 TYR C C 13 175.089706 0.140 . 1 . . . . . . . . 5925 1 109 . 1 1 37 37 TYR N N 15 119.794067 0.600 . 1 . . . . . . . . 5925 1 110 . 1 1 38 38 ARG H H 1 8.7722797 0.050 . 1 . . . . . . . . 5925 1 111 . 1 1 38 38 ARG C C 13 174.908203 0.140 . 1 . . . . . . . . 5925 1 112 . 1 1 38 38 ARG N N 15 120.662551 0.600 . 1 . . . . . . . . 5925 1 113 . 1 1 39 39 ALA H H 1 9.5426798 0.050 . 1 . . . . . . . . 5925 1 114 . 1 1 39 39 ALA C C 13 173.106979 0.140 . 1 . . . . . . . . 5925 1 115 . 1 1 39 39 ALA N N 15 130.593521 0.600 . 1 . . . . . . . . 5925 1 116 . 1 1 40 40 GLU H H 1 8.9507198 0.050 . 1 . . . . . . . . 5925 1 117 . 1 1 40 40 GLU C C 13 174.429611 0.140 . 1 . . . . . . . . 5925 1 118 . 1 1 40 40 GLU N N 15 117.532348 0.600 . 1 . . . . . . . . 5925 1 119 . 1 1 41 41 LEU H H 1 8.9365101 0.050 . 1 . . . . . . . . 5925 1 120 . 1 1 41 41 LEU C C 13 175.624191 0.140 . 1 . . . . . . . . 5925 1 121 . 1 1 41 41 LEU N N 15 125.130462 0.600 . 1 . . . . . . . . 5925 1 122 . 1 1 42 42 ASP H H 1 9.7105904 0.050 . 1 . . . . . . . . 5925 1 123 . 1 1 42 42 ASP N N 15 128.921768 0.600 . 1 . . . . . . . . 5925 1 124 . 1 1 43 43 GLY C C 13 173.572113 0.140 . 1 . . . . . . . . 5925 1 125 . 1 1 44 44 LYS H H 1 7.9361300 0.050 . 1 . . . . . . . . 5925 1 126 . 1 1 44 44 LYS C C 13 173.834960 0.140 . 1 . . . . . . . . 5925 1 127 . 1 1 44 44 LYS N N 15 121.648941 0.600 . 1 . . . . . . . . 5925 1 128 . 1 1 45 45 GLU H H 1 8.5008297 0.050 . 1 . . . . . . . . 5925 1 129 . 1 1 45 45 GLU C C 13 176.640167 0.140 . 1 . . . . . . . . 5925 1 130 . 1 1 45 45 GLU N N 15 119.547149 0.600 . 1 . . . . . . . . 5925 1 131 . 1 1 46 46 GLY H H 1 8.8467598 0.050 . 1 . . . . . . . . 5925 1 132 . 1 1 46 46 GLY C C 13 179.605484 0.140 . 1 . . . . . . . . 5925 1 133 . 1 1 46 46 GLY N N 15 107.150000 0.600 . 1 . . . . . . . . 5925 1 134 . 1 1 47 47 LEU H H 1 9.2696400 0.050 . 1 . . . . . . . . 5925 1 135 . 1 1 47 47 LEU C C 13 177.478195 0.140 . 1 . . . . . . . . 5925 1 136 . 1 1 47 47 LEU N N 15 119.604492 0.600 . 1 . . . . . . . . 5925 1 137 . 1 1 48 48 ILE H H 1 9.4356003 0.050 . 1 . . . . . . . . 5925 1 138 . 1 1 48 48 ILE N N 15 111.923736 0.600 . 1 . . . . . . . . 5925 1 139 . 1 1 49 49 PRO C C 13 178.489715 0.140 . 1 . . . . . . . . 5925 1 140 . 1 1 50 50 SER H H 1 7.8733201 0.050 . 1 . . . . . . . . 5925 1 141 . 1 1 50 50 SER C C 13 174.931304 0.140 . 1 . . . . . . . . 5925 1 142 . 1 1 50 50 SER N N 15 118.884132 0.600 . 1 . . . . . . . . 5925 1 143 . 1 1 51 51 ASN H H 1 8.3819599 0.050 . 1 . . . . . . . . 5925 1 144 . 1 1 51 51 ASN C C 13 175.657638 0.140 . 1 . . . . . . . . 5925 1 145 . 1 1 51 51 ASN N N 15 114.570686 0.600 . 1 . . . . . . . . 5925 1 146 . 1 1 52 52 TYR H H 1 7.6752300 0.050 . 1 . . . . . . . . 5925 1 147 . 1 1 52 52 TYR C C 13 174.547805 0.140 . 1 . . . . . . . . 5925 1 148 . 1 1 52 52 TYR N N 15 118.051963 0.600 . 1 . . . . . . . . 5925 1 149 . 1 1 53 53 ILE H H 1 7.2552199 0.050 . 1 . . . . . . . . 5925 1 150 . 1 1 53 53 ILE C C 13 173.465194 0.140 . 1 . . . . . . . . 5925 1 151 . 1 1 53 53 ILE N N 15 110.241073 0.600 . 1 . . . . . . . . 5925 1 152 . 1 1 54 54 GLU H H 1 8.7525396 0.050 . 1 . . . . . . . . 5925 1 153 . 1 1 54 54 GLU C C 13 175.395904 0.140 . 1 . . . . . . . . 5925 1 154 . 1 1 54 54 GLU N N 15 119.718299 0.600 . 1 . . . . . . . . 5925 1 155 . 1 1 55 55 MET H H 1 9.0295401 0.050 . 1 . . . . . . . . 5925 1 156 . 1 1 55 55 MET C C 13 176.333663 0.140 . 1 . . . . . . . . 5925 1 157 . 1 1 55 55 MET N N 15 124.679931 0.600 . 1 . . . . . . . . 5925 1 158 . 1 1 56 56 LYS H H 1 8.6883202 0.050 . 1 . . . . . . . . 5925 1 159 . 1 1 56 56 LYS C C 13 175.727981 0.140 . 1 . . . . . . . . 5925 1 160 . 1 1 56 56 LYS N N 15 123.147071 0.600 . 1 . . . . . . . . 5925 1 161 . 1 1 57 57 ASN H H 1 8.5693398 0.050 . 1 . . . . . . . . 5925 1 162 . 1 1 57 57 ASN C C 13 174.292984 0.140 . 1 . . . . . . . . 5925 1 163 . 1 1 57 57 ASN N N 15 120.078331 0.600 . 1 . . . . . . . . 5925 1 164 . 1 1 58 58 HIS H H 1 8.3116503 0.050 . 1 . . . . . . . . 5925 1 165 . 1 1 58 58 HIS C C 13 173.049408 0.140 . 1 . . . . . . . . 5925 1 166 . 1 1 58 58 HIS N N 15 117.366722 0.600 . 1 . . . . . . . . 5925 1 167 . 1 1 59 59 ASP H H 1 8.3458099 0.050 . 1 . . . . . . . . 5925 1 168 . 1 1 59 59 ASP N N 15 126.417106 0.600 . 1 . . . . . . . . 5925 1 stop_ save_