################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16130 _Assigned_chem_shift_list.ID 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 $chemical_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' . . . 16130 1 2 '3D HNCO' . . . 16130 1 3 '3D CBCA(CO)NH' . . . 16130 1 4 '3D HNCACB' . . . 16130 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 39 39 GLY CA C 13 58.666 . . 1 . . . . 39 GLY CA . 16130 1 2 . 1 1 40 40 ASN H H 1 8.752 . . 1 . . . . 40 ASN HN . 16130 1 3 . 1 1 40 40 ASN C C 13 174.495 . . 1 . . . . 40 ASN C . 16130 1 4 . 1 1 40 40 ASN CA C 13 53.553 . . 1 . . . . 40 ASN CA . 16130 1 5 . 1 1 40 40 ASN CB C 13 39.184 . . 1 . . . . 40 ASN CB . 16130 1 6 . 1 1 40 40 ASN N N 15 120.889 . . 1 . . . . 40 ASN N . 16130 1 7 . 1 1 41 41 SER H H 1 8.494 . . 1 . . . . 41 SER HN . 16130 1 8 . 1 1 41 41 SER C C 13 175.590 . . 1 . . . . 41 SER C . 16130 1 9 . 1 1 41 41 SER CA C 13 58.897 . . 1 . . . . 41 SER CA . 16130 1 10 . 1 1 41 41 SER CB C 13 63.961 . . 1 . . . . 41 SER CB . 16130 1 11 . 1 1 41 41 SER N N 15 116.437 . . 1 . . . . 41 SER N . 16130 1 12 . 1 1 42 42 ASN H H 1 8.594 . . 1 . . . . 42 ASN HN . 16130 1 13 . 1 1 42 42 ASN C C 13 174.669 . . 1 . . . . 42 ASN C . 16130 1 14 . 1 1 42 42 ASN CA C 13 53.716 . . 1 . . . . 42 ASN CA . 16130 1 15 . 1 1 42 42 ASN CB C 13 39.177 . . 1 . . . . 42 ASN CB . 16130 1 16 . 1 1 42 42 ASN N N 15 120.384 . . 1 . . . . 42 ASN N . 16130 1 17 . 1 1 43 43 GLY H H 1 8.451 . . 1 . . . . 43 GLY HN . 16130 1 18 . 1 1 43 43 GLY C C 13 175.750 . . 1 . . . . 43 GLY C . 16130 1 19 . 1 1 43 43 GLY CA C 13 45.712 . . 1 . . . . 43 GLY CA . 16130 1 20 . 1 1 43 43 GLY N N 15 109.118 . . 1 . . . . 43 GLY N . 16130 1 21 . 1 1 44 44 TRP H H 1 8.266 . . 1 . . . . 44 TRP HN . 16130 1 22 . 1 1 44 44 TRP C C 13 173.465 . . 1 . . . . 44 TRP C . 16130 1 23 . 1 1 44 44 TRP CA C 13 58.762 . . 1 . . . . 44 TRP CA . 16130 1 24 . 1 1 44 44 TRP CB C 13 31.179 . . 1 . . . . 44 TRP CB . 16130 1 25 . 1 1 44 44 TRP N N 15 122.793 . . 1 . . . . 44 TRP N . 16130 1 26 . 1 1 45 45 SER H H 1 7.200 . . 1 . . . . 45 SER HN . 16130 1 27 . 1 1 45 45 SER C C 13 175.811 . . 1 . . . . 45 SER C . 16130 1 28 . 1 1 45 45 SER CA C 13 57.475 . . 1 . . . . 45 SER CA . 16130 1 29 . 1 1 45 45 SER CB C 13 65.768 . . 1 . . . . 45 SER CB . 16130 1 30 . 1 1 45 45 SER N N 15 120.861 . . 1 . . . . 45 SER N . 16130 1 31 . 1 1 46 46 TRP CA C 13 56.978 . . 1 . . . . 46 TRP CA . 16130 1 32 . 1 1 46 46 TRP CB C 13 30.450 . . 1 . . . . 46 TRP CB . 16130 1 33 . 1 1 47 47 SER H H 1 9.047 . . 1 . . . . 47 SER HN . 16130 1 34 . 1 1 47 47 SER C C 13 177.045 . . 1 . . . . 47 SER C . 16130 1 35 . 1 1 47 47 SER CA C 13 57.455 . . 1 . . . . 47 SER CA . 16130 1 36 . 1 1 47 47 SER CB C 13 63.825 . . 1 . . . . 47 SER CB . 16130 1 37 . 1 1 47 47 SER N N 15 115.925 . . 1 . . . . 47 SER N . 16130 1 38 . 1 1 48 48 ASN H H 1 9.057 . . 1 . . . . 48 ASN HN . 16130 1 39 . 1 1 48 48 ASN C C 13 176.312 . . 1 . . . . 48 ASN C . 16130 1 40 . 1 1 48 48 ASN CA C 13 52.766 . . 1 . . . . 48 ASN CA . 16130 1 41 . 1 1 48 48 ASN CB C 13 38.784 . . 1 . . . . 48 ASN CB . 16130 1 42 . 1 1 48 48 ASN N N 15 126.421 . . 1 . . . . 48 ASN N . 16130 1 43 . 1 1 49 49 LYS H H 1 8.282 . . 1 . . . . 49 LYS HN . 16130 1 44 . 1 1 49 49 LYS C C 13 175.459 . . 1 . . . . 49 LYS C . 16130 1 45 . 1 1 49 49 LYS CA C 13 54.918 . . 1 . . . . 49 LYS CA . 16130 1 46 . 1 1 49 49 LYS CB C 13 32.636 . . 1 . . . . 49 LYS CB . 16130 1 47 . 1 1 49 49 LYS N N 15 122.305 . . 1 . . . . 49 LYS N . 16130 1 48 . 1 1 50 50 PRO CA C 13 63.600 . . 1 . . . . 50 PRO CA . 16130 1 49 . 1 1 50 50 PRO CB C 13 32.621 . . 1 . . . . 50 PRO CB . 16130 1 50 . 1 1 51 51 HIS H H 1 8.630 . . 1 . . . . 51 HIS HN . 16130 1 51 . 1 1 51 51 HIS C C 13 175.272 . . 1 . . . . 51 HIS C . 16130 1 52 . 1 1 51 51 HIS CA C 13 55.719 . . 1 . . . . 51 HIS CA . 16130 1 53 . 1 1 51 51 HIS CB C 13 34.423 . . 1 . . . . 51 HIS CB . 16130 1 54 . 1 1 51 51 HIS N N 15 124.189 . . 1 . . . . 51 HIS N . 16130 1 55 . 1 1 52 52 LYS H H 1 8.461 . . 1 . . . . 52 LYS HN . 16130 1 56 . 1 1 52 52 LYS C C 13 176.655 . . 1 . . . . 52 LYS C . 16130 1 57 . 1 1 52 52 LYS CA C 13 59.380 . . 1 . . . . 52 LYS CA . 16130 1 58 . 1 1 52 52 LYS CB C 13 32.247 . . 1 . . . . 52 LYS CB . 16130 1 59 . 1 1 52 52 LYS N N 15 130.194 . . 1 . . . . 52 LYS N . 16130 1 60 . 1 1 53 53 ASN CA C 13 55.215 . . 1 . . . . 53 ASN CA . 16130 1 61 . 1 1 53 53 ASN CB C 13 40.403 . . 1 . . . . 53 ASN CB . 16130 1 62 . 1 1 54 54 ASP H H 1 8.129 . . 1 . . . . 54 ASP HN . 16130 1 63 . 1 1 54 54 ASP C C 13 176.069 . . 1 . . . . 54 ASP C . 16130 1 64 . 1 1 54 54 ASP CA C 13 55.650 . . 1 . . . . 54 ASP CA . 16130 1 65 . 1 1 54 54 ASP CB C 13 42.167 . . 1 . . . . 54 ASP CB . 16130 1 66 . 1 1 54 54 ASP N N 15 119.024 . . 1 . . . . 54 ASP N . 16130 1 67 . 1 1 55 55 GLY H H 1 8.342 . . 1 . . . . 55 GLY HN . 16130 1 68 . 1 1 55 55 GLY C C 13 177.861 . . 1 . . . . 55 GLY C . 16130 1 69 . 1 1 55 55 GLY CA C 13 43.191 . . 1 . . . . 55 GLY CA . 16130 1 70 . 1 1 55 55 GLY N N 15 107.199 . . 1 . . . . 55 GLY N . 16130 1 71 . 1 1 56 56 PHE H H 1 8.593 . . 1 . . . . 56 PHE HN . 16130 1 72 . 1 1 56 56 PHE C C 13 175.502 . . 1 . . . . 56 PHE C . 16130 1 73 . 1 1 56 56 PHE CA C 13 60.365 . . 1 . . . . 56 PHE CA . 16130 1 74 . 1 1 56 56 PHE CB C 13 39.476 . . 1 . . . . 56 PHE CB . 16130 1 75 . 1 1 56 56 PHE N N 15 118.926 . . 1 . . . . 56 PHE N . 16130 1 76 . 1 1 57 57 HIS H H 1 9.160 . . 1 . . . . 57 HIS HN . 16130 1 77 . 1 1 57 57 HIS C C 13 178.830 . . 1 . . . . 57 HIS C . 16130 1 78 . 1 1 57 57 HIS CA C 13 53.423 . . 1 . . . . 57 HIS CA . 16130 1 79 . 1 1 57 57 HIS CB C 13 31.295 . . 1 . . . . 57 HIS CB . 16130 1 80 . 1 1 57 57 HIS N N 15 122.204 . . 1 . . . . 57 HIS N . 16130 1 81 . 1 1 58 58 SER CA C 13 61.693 . . 1 . . . . 58 SER CA . 16130 1 82 . 1 1 58 58 SER CB C 13 63.026 . . 1 . . . . 58 SER CB . 16130 1 83 . 1 1 59 59 ASP H H 1 7.997 . . 1 . . . . 59 ASP HN . 16130 1 84 . 1 1 59 59 ASP C C 13 174.400 . . 1 . . . . 59 ASP C . 16130 1 85 . 1 1 59 59 ASP CA C 13 53.934 . . 1 . . . . 59 ASP CA . 16130 1 86 . 1 1 59 59 ASP CB C 13 39.949 . . 1 . . . . 59 ASP CB . 16130 1 87 . 1 1 59 59 ASP N N 15 119.019 . . 1 . . . . 59 ASP N . 16130 1 88 . 1 1 60 60 GLY H H 1 8.555 . . 1 . . . . 60 GLY HN . 16130 1 89 . 1 1 60 60 GLY C C 13 177.297 . . 1 . . . . 60 GLY C . 16130 1 90 . 1 1 60 60 GLY CA C 13 45.582 . . 1 . . . . 60 GLY CA . 16130 1 91 . 1 1 60 60 GLY N N 15 109.079 . . 1 . . . . 60 GLY N . 16130 1 92 . 1 1 61 61 SER H H 1 8.598 . . 1 . . . . 61 SER HN . 16130 1 93 . 1 1 61 61 SER C C 13 174.399 . . 1 . . . . 61 SER C . 16130 1 94 . 1 1 61 61 SER CA C 13 58.025 . . 1 . . . . 61 SER CA . 16130 1 95 . 1 1 61 61 SER CB C 13 65.381 . . 1 . . . . 61 SER CB . 16130 1 96 . 1 1 61 61 SER N N 15 116.970 . . 1 . . . . 61 SER N . 16130 1 97 . 1 1 62 62 TYR H H 1 8.951 . . 1 . . . . 62 TYR HN . 16130 1 98 . 1 1 62 62 TYR C C 13 172.693 . . 1 . . . . 62 TYR C . 16130 1 99 . 1 1 62 62 TYR CA C 13 56.967 . . 1 . . . . 62 TYR CA . 16130 1 100 . 1 1 62 62 TYR CB C 13 39.412 . . 1 . . . . 62 TYR CB . 16130 1 101 . 1 1 62 62 TYR N N 15 127.157 . . 1 . . . . 62 TYR N . 16130 1 102 . 1 1 63 63 HIS H H 1 8.358 . . 1 . . . . 63 HIS HN . 16130 1 103 . 1 1 63 63 HIS C C 13 175.217 . . 1 . . . . 63 HIS C . 16130 1 104 . 1 1 63 63 HIS CA C 13 55.285 . . 1 . . . . 63 HIS CA . 16130 1 105 . 1 1 63 63 HIS CB C 13 29.499 . . 1 . . . . 63 HIS CB . 16130 1 106 . 1 1 63 63 HIS N N 15 124.720 . . 1 . . . . 63 HIS N . 16130 1 107 . 1 1 64 64 ILE H H 1 7.708 . . 1 . . . . 64 ILE HN . 16130 1 108 . 1 1 64 64 ILE C C 13 173.913 . . 1 . . . . 64 ILE C . 16130 1 109 . 1 1 64 64 ILE CA C 13 61.319 . . 1 . . . . 64 ILE CA . 16130 1 110 . 1 1 64 64 ILE CB C 13 40.196 . . 1 . . . . 64 ILE CB . 16130 1 111 . 1 1 64 64 ILE N N 15 122.355 . . 1 . . . . 64 ILE N . 16130 1 112 . 1 1 65 65 THR H H 1 8.329 . . 1 . . . . 65 THR HN . 16130 1 113 . 1 1 65 65 THR C C 13 174.544 . . 1 . . . . 65 THR C . 16130 1 114 . 1 1 65 65 THR CA C 13 61.713 . . 1 . . . . 65 THR CA . 16130 1 115 . 1 1 65 65 THR CB C 13 69.097 . . 1 . . . . 65 THR CB . 16130 1 116 . 1 1 65 65 THR N N 15 122.957 . . 1 . . . . 65 THR N . 16130 1 117 . 1 1 66 66 PHE H H 1 9.012 . . 1 . . . . 66 PHE HN . 16130 1 118 . 1 1 66 66 PHE C C 13 173.943 . . 1 . . . . 66 PHE C . 16130 1 119 . 1 1 66 66 PHE CA C 13 55.935 . . 1 . . . . 66 PHE CA . 16130 1 120 . 1 1 66 66 PHE CB C 13 39.931 . . 1 . . . . 66 PHE CB . 16130 1 121 . 1 1 66 66 PHE N N 15 128.125 . . 1 . . . . 66 PHE N . 16130 1 122 . 1 1 68 68 GLY CA C 13 44.973 . . 1 . . . . 68 GLY CA . 16130 1 123 . 1 1 69 69 ASP H H 1 8.213 . . 1 . . . . 69 ASP HN . 16130 1 124 . 1 1 69 69 ASP C C 13 172.940 . . 1 . . . . 69 ASP C . 16130 1 125 . 1 1 69 69 ASP CA C 13 53.397 . . 1 . . . . 69 ASP CA . 16130 1 126 . 1 1 69 69 ASP CB C 13 42.808 . . 1 . . . . 69 ASP CB . 16130 1 127 . 1 1 69 69 ASP N N 15 120.317 . . 1 . . . . 69 ASP N . 16130 1 128 . 1 1 70 70 ASN H H 1 8.628 . . 1 . . . . 70 ASN HN . 16130 1 129 . 1 1 70 70 ASN C C 13 175.329 . . 1 . . . . 70 ASN C . 16130 1 130 . 1 1 70 70 ASN CA C 13 53.397 . . 1 . . . . 70 ASN CA . 16130 1 131 . 1 1 70 70 ASN CB C 13 39.531 . . 1 . . . . 70 ASN CB . 16130 1 132 . 1 1 70 70 ASN N N 15 119.983 . . 1 . . . . 70 ASN N . 16130 1 133 . 1 1 71 71 ASN H H 1 8.628 . . 1 . . . . 71 ASN HN . 16130 1 134 . 1 1 71 71 ASN C C 13 175.329 . . 1 . . . . 71 ASN C . 16130 1 135 . 1 1 71 71 ASN CA C 13 53.684 . . 1 . . . . 71 ASN CA . 16130 1 136 . 1 1 71 71 ASN CB C 13 39.256 . . 1 . . . . 71 ASN CB . 16130 1 137 . 1 1 71 71 ASN N N 15 119.911 . . 1 . . . . 71 ASN N . 16130 1 138 . 1 1 72 72 SER H H 1 8.366 . . 1 . . . . 72 SER HN . 16130 1 139 . 1 1 72 72 SER C C 13 175.375 . . 1 . . . . 72 SER C . 16130 1 140 . 1 1 72 72 SER CA C 13 58.762 . . 1 . . . . 72 SER CA . 16130 1 141 . 1 1 72 72 SER CB C 13 64.075 . . 1 . . . . 72 SER CB . 16130 1 142 . 1 1 72 72 SER N N 15 116.045 . . 1 . . . . 72 SER N . 16130 1 143 . 1 1 73 73 LYS H H 1 8.288 . . 1 . . . . 73 LYS HN . 16130 1 144 . 1 1 73 73 LYS C C 13 174.236 . . 1 . . . . 73 LYS C . 16130 1 145 . 1 1 73 73 LYS CA C 13 54.413 . . 1 . . . . 73 LYS CA . 16130 1 146 . 1 1 73 73 LYS CB C 13 32.903 . . 1 . . . . 73 LYS CB . 16130 1 147 . 1 1 73 73 LYS N N 15 124.091 . . 1 . . . . 73 LYS N . 16130 1 148 . 1 1 75 75 LYS H H 1 8.414 . . 1 . . . . 75 LYS HN . 16130 1 149 . 1 1 75 75 LYS C C 13 176.670 . . 1 . . . . 75 LYS C . 16130 1 150 . 1 1 75 75 LYS N N 15 123.267 . . 1 . . . . 75 LYS N . 16130 1 stop_ save_