################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5923 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5923 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 13 171.6881409 0.230 . 1 . . . . . . . . 5923 1 2 . 1 1 2 2 GLU C C 13 173.6014557 0.230 . 1 . . . . . . . . 5923 1 3 . 1 1 2 2 GLU H H 1 8.9333801 0.050 . 1 . . . . . . . . 5923 1 4 . 1 1 2 2 GLU N N 15 124.3254929 0.600 . 1 . . . . . . . . 5923 1 5 . 1 1 3 3 ALA C C 13 174.1169586 0.230 . 1 . . . . . . . . 5923 1 6 . 1 1 3 3 ALA H H 1 8.9447298 0.050 . 1 . . . . . . . . 5923 1 7 . 1 1 3 3 ALA N N 15 121.0545197 0.600 . 1 . . . . . . . . 5923 1 8 . 1 1 4 4 ILE C C 13 175.7714844 0.230 . 1 . . . . . . . . 5923 1 9 . 1 1 4 4 ILE H H 1 8.8090000 0.050 . 1 . . . . . . . . 5923 1 10 . 1 1 4 4 ILE N N 15 118.3341599 0.600 . 1 . . . . . . . . 5923 1 11 . 1 1 5 5 ALA C C 13 178.8822021 0.230 . 1 . . . . . . . . 5923 1 12 . 1 1 5 5 ALA H H 1 8.6825504 0.050 . 1 . . . . . . . . 5923 1 13 . 1 1 5 5 ALA N N 15 127.1823273 0.600 . 1 . . . . . . . . 5923 1 14 . 1 1 6 6 LYS C C 13 174.4335327 0.230 . 1 . . . . . . . . 5923 1 15 . 1 1 6 6 LYS H H 1 9.5045900 0.050 . 1 . . . . . . . . 5923 1 16 . 1 1 6 6 LYS N N 15 124.6161728 0.600 . 1 . . . . . . . . 5923 1 17 . 1 1 7 7 HIS C C 13 172.0255280 0.230 . 1 . . . . . . . . 5923 1 18 . 1 1 7 7 HIS H H 1 7.5358300 0.050 . 1 . . . . . . . . 5923 1 19 . 1 1 7 7 HIS N N 15 112.9623184 0.600 . 1 . . . . . . . . 5923 1 20 . 1 1 8 8 ASP C C 13 175.6772156 0.230 . 1 . . . . . . . . 5923 1 21 . 1 1 8 8 ASP H H 1 8.6699696 0.050 . 1 . . . . . . . . 5923 1 22 . 1 1 8 8 ASP N N 15 119.6531601 0.600 . 1 . . . . . . . . 5923 1 23 . 1 1 9 9 PHE C C 13 173.2713928 0.230 . 1 . . . . . . . . 5923 1 24 . 1 1 9 9 PHE H H 1 8.6513901 0.050 . 1 . . . . . . . . 5923 1 25 . 1 1 9 9 PHE N N 15 120.7027206 0.600 . 1 . . . . . . . . 5923 1 26 . 1 1 10 10 SER C C 13 180.4233246 0.230 . 1 . . . . . . . . 5923 1 27 . 1 1 10 10 SER H H 1 7.6369700 0.050 . 1 . . . . . . . . 5923 1 28 . 1 1 10 10 SER N N 15 122.9216003 0.600 . 1 . . . . . . . . 5923 1 29 . 1 1 11 11 ALA C C 13 178.3061371 0.230 . 1 . . . . . . . . 5923 1 30 . 1 1 11 11 ALA H H 1 8.2525597 0.050 . 1 . . . . . . . . 5923 1 31 . 1 1 11 11 ALA N N 15 126.6445312 0.600 . 1 . . . . . . . . 5923 1 32 . 1 1 12 12 THR C C 13 173.0455627 0.230 . 1 . . . . . . . . 5923 1 33 . 1 1 12 12 THR H H 1 8.7008495 0.050 . 1 . . . . . . . . 5923 1 34 . 1 1 12 12 THR N N 15 111.8098221 0.600 . 1 . . . . . . . . 5923 1 35 . 1 1 13 13 ALA C C 13 177.8503571 0.230 . 1 . . . . . . . . 5923 1 36 . 1 1 13 13 ALA H H 1 7.4152498 0.050 . 1 . . . . . . . . 5923 1 37 . 1 1 13 13 ALA N N 15 122.7717896 0.600 . 1 . . . . . . . . 5923 1 38 . 1 1 14 14 ASP C C 13 175.7149658 0.230 . 1 . . . . . . . . 5923 1 39 . 1 1 14 14 ASP H H 1 8.6109695 0.050 . 1 . . . . . . . . 5923 1 40 . 1 1 14 14 ASP N N 15 118.3371964 0.600 . 1 . . . . . . . . 5923 1 41 . 1 1 15 15 ASP C C 13 175.7997131 0.230 . 1 . . . . . . . . 5923 1 42 . 1 1 15 15 ASP H H 1 8.1847601 0.050 . 1 . . . . . . . . 5923 1 43 . 1 1 15 15 ASP N N 15 114.0392075 0.600 . 1 . . . . . . . . 5923 1 44 . 1 1 16 16 GLU C C 13 174.9925385 0.230 . 1 . . . . . . . . 5923 1 45 . 1 1 16 16 GLU H H 1 7.4107499 0.050 . 1 . . . . . . . . 5923 1 46 . 1 1 16 16 GLU N N 15 118.0479584 0.600 . 1 . . . . . . . . 5923 1 47 . 1 1 17 17 LEU C C 13 174.3858337 0.230 . 1 . . . . . . . . 5923 1 48 . 1 1 17 17 LEU H H 1 8.4200602 0.050 . 1 . . . . . . . . 5923 1 49 . 1 1 17 17 LEU N N 15 123.1603012 0.600 . 1 . . . . . . . . 5923 1 50 . 1 1 18 18 SER C C 13 173.4687042 0.230 . 1 . . . . . . . . 5923 1 51 . 1 1 18 18 SER H H 1 7.8236098 0.050 . 1 . . . . . . . . 5923 1 52 . 1 1 18 18 SER N N 15 115.9511795 0.600 . 1 . . . . . . . . 5923 1 53 . 1 1 19 19 PHE C C 13 173.6317596 0.230 . 1 . . . . . . . . 5923 1 54 . 1 1 19 19 PHE H H 1 8.6389503 0.050 . 1 . . . . . . . . 5923 1 55 . 1 1 19 19 PHE N N 15 113.9024963 0.600 . 1 . . . . . . . . 5923 1 56 . 1 1 20 20 ARG C C 13 175.3895264 0.230 . 1 . . . . . . . . 5923 1 57 . 1 1 20 20 ARG H H 1 9.4388704 0.050 . 1 . . . . . . . . 5923 1 58 . 1 1 20 20 ARG N N 15 118.7265778 0.600 . 1 . . . . . . . . 5923 1 59 . 1 1 21 21 LYS C C 13 176.5613556 0.230 . 1 . . . . . . . . 5923 1 60 . 1 1 21 21 LYS H H 1 9.1900997 0.050 . 1 . . . . . . . . 5923 1 61 . 1 1 21 21 LYS N N 15 120.0558929 0.600 . 1 . . . . . . . . 5923 1 62 . 1 1 22 22 GLY C C 13 173.9972839 0.230 . 1 . . . . . . . . 5923 1 63 . 1 1 22 22 GLY H H 1 8.9026203 0.050 . 1 . . . . . . . . 5923 1 64 . 1 1 22 22 GLY N N 15 113.6464081 0.600 . 1 . . . . . . . . 5923 1 65 . 1 1 23 23 GLY C C 13 173.8290253 0.230 . 1 . . . . . . . . 5923 1 66 . 1 1 23 23 GLY H H 1 8.0752497 0.050 . 1 . . . . . . . . 5923 1 67 . 1 1 23 23 GLY N N 15 118.0474167 0.600 . 1 . . . . . . . . 5923 1 68 . 1 1 24 24 ILE H H 1 8.2273302 0.050 . 1 . . . . . . . . 5923 1 69 . 1 1 24 24 ILE N N 15 119.9284592 0.600 . 1 . . . . . . . . 5923 1 70 . 1 1 25 25 LEU C C 13 175.1536102 0.230 . 1 . . . . . . . . 5923 1 71 . 1 1 26 26 LYS C C 13 175.6577911 0.230 . 1 . . . . . . . . 5923 1 72 . 1 1 26 26 LYS H H 1 8.2319002 0.050 . 1 . . . . . . . . 5923 1 73 . 1 1 26 26 LYS N N 15 121.3133621 0.600 . 1 . . . . . . . . 5923 1 74 . 1 1 27 27 ILE H H 1 8.4175196 0.050 . 1 . . . . . . . . 5923 1 75 . 1 1 27 27 ILE N N 15 123.7038727 0.600 . 1 . . . . . . . . 5923 1 76 . 1 1 29 29 ASN C C 13 173.2831879 0.230 . 1 . . . . . . . . 5923 1 77 . 1 1 30 30 MET C C 13 174.3501282 0.230 . 1 . . . . . . . . 5923 1 78 . 1 1 30 30 MET H H 1 8.8242397 0.050 . 1 . . . . . . . . 5923 1 79 . 1 1 30 30 MET N N 15 122.6728134 0.600 . 1 . . . . . . . . 5923 1 80 . 1 1 31 31 GLY C C 13 176.4478455 0.230 . 1 . . . . . . . . 5923 1 81 . 1 1 31 31 GLY H H 1 8.0957003 0.050 . 1 . . . . . . . . 5923 1 82 . 1 1 31 31 GLY N N 15 120.3622513 0.600 . 1 . . . . . . . . 5923 1 83 . 1 1 32 32 ASP C C 13 176.1223145 0.230 . 1 . . . . . . . . 5923 1 84 . 1 1 32 32 ASP H H 1 8.4169903 0.050 . 1 . . . . . . . . 5923 1 85 . 1 1 32 32 ASP N N 15 120.4869003 0.600 . 1 . . . . . . . . 5923 1 86 . 1 1 33 33 ASP C C 13 175.1393738 0.230 . 1 . . . . . . . . 5923 1 87 . 1 1 33 33 ASP H H 1 8.2316103 0.050 . 1 . . . . . . . . 5923 1 88 . 1 1 33 33 ASP N N 15 118.1339111 0.600 . 1 . . . . . . . . 5923 1 89 . 1 1 34 34 SER C C 13 174.7287292 0.230 . 1 . . . . . . . . 5923 1 90 . 1 1 34 34 SER H H 1 8.2064304 0.050 . 1 . . . . . . . . 5923 1 91 . 1 1 34 34 SER N N 15 115.3615112 0.600 . 1 . . . . . . . . 5923 1 92 . 1 1 35 35 ASN C C 13 174.4112549 0.230 . 1 . . . . . . . . 5923 1 93 . 1 1 35 35 ASN H H 1 8.9129000 0.050 . 1 . . . . . . . . 5923 1 94 . 1 1 35 35 ASN N N 15 118.6139069 0.600 . 1 . . . . . . . . 5923 1 95 . 1 1 36 36 TRP C C 13 174.6216431 0.230 . 1 . . . . . . . . 5923 1 96 . 1 1 36 36 TRP H H 1 7.9674201 0.050 . 1 . . . . . . . . 5923 1 97 . 1 1 36 36 TRP N N 15 120.6782532 0.600 . 1 . . . . . . . . 5923 1 98 . 1 1 37 37 TYR C C 13 175.0806427 0.230 . 1 . . . . . . . . 5923 1 99 . 1 1 37 37 TYR H H 1 8.9532900 0.050 . 1 . . . . . . . . 5923 1 100 . 1 1 37 37 TYR N N 15 119.7913208 0.600 . 1 . . . . . . . . 5923 1 101 . 1 1 38 38 ARG H H 1 8.7415400 0.050 . 1 . . . . . . . . 5923 1 102 . 1 1 38 38 ARG N N 15 120.5781631 0.600 . 1 . . . . . . . . 5923 1 103 . 1 1 38 38 ARG C C 13 174.9208374 0.230 . 1 . . . . . . . . 5923 1 104 . 1 1 39 39 ALA H H 1 9.5377302 0.050 . 1 . . . . . . . . 5923 1 105 . 1 1 39 39 ALA N N 15 130.4782715 0.600 . 1 . . . . . . . . 5923 1 106 . 1 1 40 40 GLU C C 13 174.4204712 0.230 . 1 . . . . . . . . 5923 1 107 . 1 1 41 41 LEU H H 1 8.9210701 0.050 . 1 . . . . . . . . 5923 1 108 . 1 1 41 41 LEU N N 15 125.1365433 0.600 . 1 . . . . . . . . 5923 1 109 . 1 1 41 41 LEU C C 13 175.5914001 0.230 . 1 . . . . . . . . 5923 1 110 . 1 1 42 42 ASP H H 1 9.6713200 0.050 . 1 . . . . . . . . 5923 1 111 . 1 1 42 42 ASP N N 15 128.8639526 0.600 . 1 . . . . . . . . 5923 1 112 . 1 1 43 43 GLY C C 13 173.5042725 0.230 . 1 . . . . . . . . 5923 1 113 . 1 1 44 44 LYS C C 13 173.7660828 0.230 . 1 . . . . . . . . 5923 1 114 . 1 1 44 44 LYS H H 1 7.9055099 0.050 . 1 . . . . . . . . 5923 1 115 . 1 1 44 44 LYS N N 15 121.6958313 0.600 . 1 . . . . . . . . 5923 1 116 . 1 1 45 45 GLU C C 13 176.6882477 0.230 . 1 . . . . . . . . 5923 1 117 . 1 1 45 45 GLU H H 1 8.4774199 0.050 . 1 . . . . . . . . 5923 1 118 . 1 1 45 45 GLU N N 15 119.8234863 0.600 . 1 . . . . . . . . 5923 1 119 . 1 1 46 46 GLY C C 13 179.5921021 0.230 . 1 . . . . . . . . 5923 1 120 . 1 1 46 46 GLY H H 1 8.8420296 0.050 . 1 . . . . . . . . 5923 1 121 . 1 1 46 46 GLY N N 15 107.15 0.600 . 1 . . . . . . . . 5923 1 122 . 1 1 47 47 LEU C C 13 177.4708405 0.230 . 1 . . . . . . . . 5923 1 123 . 1 1 47 47 LEU H H 1 9.2348900 0.050 . 1 . . . . . . . . 5923 1 124 . 1 1 47 47 LEU N N 15 119.5968170 0.600 . 1 . . . . . . . . 5923 1 125 . 1 1 48 48 ILE H H 1 9.4011602 0.050 . 1 . . . . . . . . 5923 1 126 . 1 1 48 48 ILE N N 15 111.8098602 0.600 . 1 . . . . . . . . 5923 1 127 . 1 1 49 49 PRO C C 13 178.4855347 0.230 . 1 . . . . . . . . 5923 1 128 . 1 1 50 50 SER C C 13 174.9181824 0.230 . 1 . . . . . . . . 5923 1 129 . 1 1 50 50 SER H H 1 7.8369498 0.050 . 1 . . . . . . . . 5923 1 130 . 1 1 50 50 SER N N 15 119.1935806 0.600 . 1 . . . . . . . . 5923 1 131 . 1 1 51 51 ASN C C 13 175.6506348 0.230 . 1 . . . . . . . . 5923 1 132 . 1 1 51 51 ASN H H 1 8.3375998 0.050 . 1 . . . . . . . . 5923 1 133 . 1 1 51 51 ASN N N 15 114.5659332 0.600 . 1 . . . . . . . . 5923 1 134 . 1 1 52 52 TYR C C 13 174.5591125 0.230 . 1 . . . . . . . . 5923 1 135 . 1 1 52 52 TYR H H 1 7.6818299 0.050 . 1 . . . . . . . . 5923 1 136 . 1 1 52 52 TYR N N 15 118.0601578 0.600 . 1 . . . . . . . . 5923 1 137 . 1 1 53 53 ILE C C 13 173.4104462 0.230 . 1 . . . . . . . . 5923 1 138 . 1 1 53 53 ILE H H 1 7.2350402 0.050 . 1 . . . . . . . . 5923 1 139 . 1 1 53 53 ILE N N 15 110.3554382 0.600 . 1 . . . . . . . . 5923 1 140 . 1 1 54 54 GLU H H 1 8.7187901 0.050 . 1 . . . . . . . . 5923 1 141 . 1 1 54 54 GLU N N 15 119.7139816 0.600 . 1 . . . . . . . . 5923 1 142 . 1 1 55 55 MET C C 13 176.3948900 0.230 . 1 . . . . . . . . 5923 1 143 . 1 1 56 56 LYS H H 1 8.6823397 0.050 . 1 . . . . . . . . 5923 1 144 . 1 1 56 56 LYS N N 15 123.2229080 0.600 . 1 . . . . . . . . 5923 1 145 . 1 1 56 56 LYS C C 13 175.7243958 0.230 . 1 . . . . . . . . 5923 1 146 . 1 1 57 57 ASN H H 1 8.5904303 0.050 . 1 . . . . . . . . 5923 1 147 . 1 1 57 57 ASN N N 15 120.2702713 0.600 . 1 . . . . . . . . 5923 1 148 . 1 1 57 57 ASN C C 13 174.2355499 0.230 . 1 . . . . . . . . 5923 1 149 . 1 1 58 58 HIS H H 1 8.2416000 0.050 . 1 . . . . . . . . 5923 1 150 . 1 1 58 58 HIS N N 15 117.1619110 0.600 . 1 . . . . . . . . 5923 1 151 . 1 1 58 58 HIS C C 13 173.0108795 0.230 . 1 . . . . . . . . 5923 1 152 . 1 1 59 59 ASP H H 1 8.3274603 0.050 . 1 . . . . . . . . 5923 1 153 . 1 1 59 59 ASP N N 15 126.4401169 0.600 . 1 . . . . . . . . 5923 1 stop_ save_