################################### # 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 16131 _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' . . . 16131 1 2 '3D CBCA(CO)NH' . . . 16131 1 3 '3D HNCACB' . . . 16131 1 4 '3D HNCO' . . . 16131 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 38 38 ARG CA C 13 43.363 . . 1 . . . . 38 ARG CA . 16131 1 2 . 1 1 39 39 GLY H H 1 8.706 . . 1 . . . . 39 GLY HN . 16131 1 3 . 1 1 39 39 GLY CA C 13 58.392 . . 1 . . . . 39 GLY CA . 16131 1 4 . 1 1 39 39 GLY N N 15 115.760 . . 1 . . . . 39 GLY N . 16131 1 5 . 1 1 40 40 ASN H H 1 8.717 . . 1 . . . . 40 ASN HN . 16131 1 6 . 1 1 40 40 ASN C C 13 174.468 . . 1 . . . . 40 ASN C . 16131 1 7 . 1 1 40 40 ASN CA C 13 53.266 . . 1 . . . . 40 ASN CA . 16131 1 8 . 1 1 40 40 ASN CB C 13 38.815 . . 1 . . . . 40 ASN CB . 16131 1 9 . 1 1 40 40 ASN N N 15 120.914 . . 1 . . . . 40 ASN N . 16131 1 10 . 1 1 41 41 SER H H 1 8.413 . . 1 . . . . 41 SER HN . 16131 1 11 . 1 1 41 41 SER C C 13 175.571 . . 1 . . . . 41 SER C . 16131 1 12 . 1 1 41 41 SER CA C 13 58.648 . . 1 . . . . 41 SER CA . 16131 1 13 . 1 1 41 41 SER CB C 13 63.534 . . 1 . . . . 41 SER CB . 16131 1 14 . 1 1 41 41 SER N N 15 116.354 . . 1 . . . . 41 SER N . 16131 1 15 . 1 1 42 42 ASN H H 1 8.499 . . 1 . . . . 42 ASN HN . 16131 1 16 . 1 1 42 42 ASN C C 13 174.594 . . 1 . . . . 42 ASN C . 16131 1 17 . 1 1 42 42 ASN CA C 13 53.419 . . 1 . . . . 42 ASN CA . 16131 1 18 . 1 1 42 42 ASN CB C 13 38.722 . . 1 . . . . 42 ASN CB . 16131 1 19 . 1 1 42 42 ASN N N 15 120.461 . . 1 . . . . 42 ASN N . 16131 1 20 . 1 1 43 43 GLY H H 1 8.336 . . 1 . . . . 43 GLY HN . 16131 1 21 . 1 1 43 43 GLY C C 13 175.770 . . 1 . . . . 43 GLY C . 16131 1 22 . 1 1 43 43 GLY CA C 13 45.418 . . 1 . . . . 43 GLY CA . 16131 1 23 . 1 1 43 43 GLY N N 15 108.929 . . 1 . . . . 43 GLY N . 16131 1 24 . 1 1 44 44 TRP H H 1 8.085 . . 1 . . . . 44 TRP HN . 16131 1 25 . 1 1 44 44 TRP C C 13 174.130 . . 1 . . . . 44 TRP C . 16131 1 26 . 1 1 44 44 TRP CA C 13 57.349 . . 1 . . . . 44 TRP CA . 16131 1 27 . 1 1 44 44 TRP CB C 13 29.589 . . 1 . . . . 44 TRP CB . 16131 1 28 . 1 1 44 44 TRP N N 15 120.877 . . 1 . . . . 44 TRP N . 16131 1 29 . 1 1 45 45 SER H H 1 8.155 . . 1 . . . . 45 SER HN . 16131 1 30 . 1 1 45 45 SER C C 13 176.575 . . 1 . . . . 45 SER C . 16131 1 31 . 1 1 45 45 SER CA C 13 58.288 . . 1 . . . . 45 SER CA . 16131 1 32 . 1 1 45 45 SER CB C 13 63.793 . . 1 . . . . 45 SER CB . 16131 1 33 . 1 1 45 45 SER N N 15 117.479 . . 1 . . . . 45 SER N . 16131 1 34 . 1 1 46 46 TRP H H 1 8.018 . . 1 . . . . 46 TRP HN . 16131 1 35 . 1 1 46 46 TRP C C 13 174.346 . . 1 . . . . 46 TRP C . 16131 1 36 . 1 1 46 46 TRP CA C 13 57.701 . . 1 . . . . 46 TRP CA . 16131 1 37 . 1 1 46 46 TRP CB C 13 29.332 . . 1 . . . . 46 TRP CB . 16131 1 38 . 1 1 46 46 TRP N N 15 122.494 . . 1 . . . . 46 TRP N . 16131 1 39 . 1 1 47 47 SER H H 1 8.050 . . 1 . . . . 47 SER HN . 16131 1 40 . 1 1 47 47 SER C C 13 176.519 . . 1 . . . . 47 SER C . 16131 1 41 . 1 1 47 47 SER CA C 13 58.736 . . 1 . . . . 47 SER CA . 16131 1 42 . 1 1 47 47 SER CB C 13 61.125 . . 1 . . . . 47 SER CB . 16131 1 43 . 1 1 47 47 SER N N 15 116.103 . . 1 . . . . 47 SER N . 16131 1 44 . 1 1 48 48 ASN H H 1 8.280 . . 1 . . . . 48 ASN HN . 16131 1 45 . 1 1 48 48 ASN C C 13 174.238 . . 1 . . . . 48 ASN C . 16131 1 46 . 1 1 48 48 ASN CA C 13 53.059 . . 1 . . . . 48 ASN CA . 16131 1 47 . 1 1 48 48 ASN CB C 13 38.702 . . 1 . . . . 48 ASN CB . 16131 1 48 . 1 1 48 48 ASN N N 15 120.401 . . 1 . . . . 48 ASN N . 16131 1 49 . 1 1 49 49 LYS H H 1 8.074 . . 1 . . . . 49 LYS HN . 16131 1 50 . 1 1 49 49 LYS C C 13 174.730 . . 1 . . . . 49 LYS C . 16131 1 51 . 1 1 49 49 LYS CA C 13 54.473 . . 1 . . . . 49 LYS CA . 16131 1 52 . 1 1 49 49 LYS CB C 13 32.874 . . 1 . . . . 49 LYS CB . 16131 1 53 . 1 1 49 49 LYS N N 15 122.092 . . 1 . . . . 49 LYS N . 16131 1 54 . 1 1 50 50 PRO CA C 13 63.098 . . 1 . . . . 50 PRO CA . 16131 1 55 . 1 1 50 50 PRO CB C 13 32.077 . . 1 . . . . 50 PRO CB . 16131 1 56 . 1 1 51 51 HIS H H 1 8.601 . . 1 . . . . 51 HIS HN . 16131 1 57 . 1 1 51 51 HIS C C 13 176.863 . . 1 . . . . 51 HIS C . 16131 1 58 . 1 1 51 51 HIS CA C 13 55.068 . . 1 . . . . 51 HIS CA . 16131 1 59 . 1 1 51 51 HIS CB C 13 29.101 . . 1 . . . . 51 HIS CB . 16131 1 60 . 1 1 51 51 HIS N N 15 119.053 . . 1 . . . . 51 HIS N . 16131 1 61 . 1 1 52 52 LYS H H 1 8.434 . . 1 . . . . 52 LYS HN . 16131 1 62 . 1 1 52 52 LYS C C 13 174.636 . . 1 . . . . 52 LYS C . 16131 1 63 . 1 1 52 52 LYS CA C 13 56.635 . . 1 . . . . 52 LYS CA . 16131 1 64 . 1 1 52 52 LYS CB C 13 33.108 . . 1 . . . . 52 LYS CB . 16131 1 65 . 1 1 52 52 LYS N N 15 122.875 . . 1 . . . . 52 LYS N . 16131 1 66 . 1 1 53 53 ASN H H 1 8.706 . . 1 . . . . 53 ASN HN . 16131 1 67 . 1 1 53 53 ASN C C 13 176.346 . . 1 . . . . 53 ASN C . 16131 1 68 . 1 1 53 53 ASN CA C 13 53.200 . . 1 . . . . 53 ASN CA . 16131 1 69 . 1 1 53 53 ASN CB C 13 38.706 . . 1 . . . . 53 ASN CB . 16131 1 70 . 1 1 53 53 ASN N N 15 120.233 . . 1 . . . . 53 ASN N . 16131 1 71 . 1 1 54 54 ASP H H 1 8.392 . . 1 . . . . 54 ASP HN . 16131 1 72 . 1 1 54 54 ASP C C 13 175.072 . . 1 . . . . 54 ASP C . 16131 1 73 . 1 1 54 54 ASP CA C 13 54.283 . . 1 . . . . 54 ASP CA . 16131 1 74 . 1 1 54 54 ASP CB C 13 41.093 . . 1 . . . . 54 ASP CB . 16131 1 75 . 1 1 54 54 ASP N N 15 121.032 . . 1 . . . . 54 ASP N . 16131 1 76 . 1 1 55 55 GLY H H 1 8.435 . . 1 . . . . 55 GLY HN . 16131 1 77 . 1 1 55 55 GLY C C 13 176.776 . . 1 . . . . 55 GLY C . 16131 1 78 . 1 1 55 55 GLY CA C 13 45.293 . . 1 . . . . 55 GLY CA . 16131 1 79 . 1 1 55 55 GLY N N 15 108.689 . . 1 . . . . 55 GLY N . 16131 1 80 . 1 1 56 56 PHE H H 1 8.211 . . 1 . . . . 56 PHE HN . 16131 1 81 . 1 1 56 56 PHE C C 13 174.117 . . 1 . . . . 56 PHE C . 16131 1 82 . 1 1 56 56 PHE CA C 13 57.959 . . 1 . . . . 56 PHE CA . 16131 1 83 . 1 1 56 56 PHE CB C 13 39.555 . . 1 . . . . 56 PHE CB . 16131 1 84 . 1 1 56 56 PHE N N 15 120.087 . . 1 . . . . 56 PHE N . 16131 1 85 . 1 1 57 57 HIS H H 1 8.469 . . 1 . . . . 57 HIS HN . 16131 1 86 . 1 1 57 57 HIS C C 13 175.800 . . 1 . . . . 57 HIS C . 16131 1 87 . 1 1 57 57 HIS CA C 13 55.032 . . 1 . . . . 57 HIS CA . 16131 1 88 . 1 1 57 57 HIS CB C 13 29.206 . . 1 . . . . 57 HIS CB . 16131 1 89 . 1 1 57 57 HIS N N 15 120.813 . . 1 . . . . 57 HIS N . 16131 1 90 . 1 1 58 58 SER H H 1 8.439 . . 1 . . . . 58 SER HN . 16131 1 91 . 1 1 58 58 SER C C 13 174.448 . . 1 . . . . 58 SER C . 16131 1 92 . 1 1 58 58 SER CA C 13 58.381 . . 1 . . . . 58 SER CA . 16131 1 93 . 1 1 58 58 SER CB C 13 63.771 . . 1 . . . . 58 SER CB . 16131 1 94 . 1 1 58 58 SER N N 15 117.403 . . 1 . . . . 58 SER N . 16131 1 95 . 1 1 59 59 ASP H H 1 8.566 . . 1 . . . . 59 ASP HN . 16131 1 96 . 1 1 59 59 ASP C C 13 174.478 . . 1 . . . . 59 ASP C . 16131 1 97 . 1 1 59 59 ASP CA C 13 54.216 . . 1 . . . . 59 ASP CA . 16131 1 98 . 1 1 59 59 ASP CB C 13 40.985 . . 1 . . . . 59 ASP CB . 16131 1 99 . 1 1 59 59 ASP N N 15 122.522 . . 1 . . . . 59 ASP N . 16131 1 100 . 1 1 60 60 GLY H H 1 8.499 . . 1 . . . . 60 GLY HN . 16131 1 101 . 1 1 60 60 GLY C C 13 176.996 . . 1 . . . . 60 GLY C . 16131 1 102 . 1 1 60 60 GLY CA C 13 45.602 . . 1 . . . . 60 GLY CA . 16131 1 103 . 1 1 60 60 GLY N N 15 109.373 . . 1 . . . . 60 GLY N . 16131 1 104 . 1 1 61 61 SER H H 1 8.318 . . 1 . . . . 61 SER HN . 16131 1 105 . 1 1 61 61 SER C C 13 174.640 . . 1 . . . . 61 SER C . 16131 1 106 . 1 1 61 61 SER CA C 13 58.607 . . 1 . . . . 61 SER CA . 16131 1 107 . 1 1 61 61 SER CB C 13 63.902 . . 1 . . . . 61 SER CB . 16131 1 108 . 1 1 61 61 SER N N 15 115.890 . . 1 . . . . 61 SER N . 16131 1 109 . 1 1 62 62 TYR H H 1 8.200 . . 1 . . . . 62 TYR HN . 16131 1 110 . 1 1 62 62 TYR C C 13 174.268 . . 1 . . . . 62 TYR C . 16131 1 111 . 1 1 62 62 TYR CA C 13 58.052 . . 1 . . . . 62 TYR CA . 16131 1 112 . 1 1 62 62 TYR CB C 13 38.765 . . 1 . . . . 62 TYR CB . 16131 1 113 . 1 1 62 62 TYR N N 15 121.835 . . 1 . . . . 62 TYR N . 16131 1 114 . 1 1 63 63 HIS H H 1 8.337 . . 1 . . . . 63 HIS HN . 16131 1 115 . 1 1 63 63 HIS C C 13 175.499 . . 1 . . . . 63 HIS C . 16131 1 116 . 1 1 63 63 HIS CA C 13 54.849 . . 1 . . . . 63 HIS CA . 16131 1 117 . 1 1 63 63 HIS CB C 13 29.270 . . 1 . . . . 63 HIS CB . 16131 1 118 . 1 1 63 63 HIS N N 15 121.072 . . 1 . . . . 63 HIS N . 16131 1 119 . 1 1 64 64 ILE H H 1 8.203 . . 1 . . . . 64 ILE HN . 16131 1 120 . 1 1 64 64 ILE C C 13 174.036 . . 1 . . . . 64 ILE C . 16131 1 121 . 1 1 64 64 ILE CA C 13 61.204 . . 1 . . . . 64 ILE CA . 16131 1 122 . 1 1 64 64 ILE CB C 13 38.792 . . 1 . . . . 64 ILE CB . 16131 1 123 . 1 1 64 64 ILE N N 15 122.574 . . 1 . . . . 64 ILE N . 16131 1 124 . 1 1 65 65 THR H H 1 8.256 . . 1 . . . . 65 THR HN . 16131 1 125 . 1 1 65 65 THR C C 13 176.144 . . 1 . . . . 65 THR C . 16131 1 126 . 1 1 65 65 THR CA C 13 61.737 . . 1 . . . . 65 THR CA . 16131 1 127 . 1 1 65 65 THR CB C 13 65.842 . . 1 . . . . 65 THR CB . 16131 1 128 . 1 1 65 65 THR N N 15 118.608 . . 1 . . . . 65 THR N . 16131 1 129 . 1 1 66 66 PHE H H 1 8.403 . . 1 . . . . 66 PHE HN . 16131 1 130 . 1 1 66 66 PHE C C 13 173.936 . . 1 . . . . 66 PHE C . 16131 1 131 . 1 1 66 66 PHE CA C 13 57.781 . . 1 . . . . 66 PHE CA . 16131 1 132 . 1 1 66 66 PHE CB C 13 39.729 . . 1 . . . . 66 PHE CB . 16131 1 133 . 1 1 66 66 PHE N N 15 123.564 . . 1 . . . . 66 PHE N . 16131 1 134 . 1 1 67 67 HIS H H 1 8.537 . . 1 . . . . 67 HIS HN . 16131 1 135 . 1 1 67 67 HIS C C 13 175.422 . . 1 . . . . 67 HIS C . 16131 1 136 . 1 1 67 67 HIS CA C 13 55.050 . . 1 . . . . 67 HIS CA . 16131 1 137 . 1 1 67 67 HIS CB C 13 29.107 . . 1 . . . . 67 HIS CB . 16131 1 138 . 1 1 67 67 HIS N N 15 121.662 . . 1 . . . . 67 HIS N . 16131 1 139 . 1 1 68 68 GLY H H 1 7.927 . . 1 . . . . 68 GLY HN . 16131 1 140 . 1 1 68 68 GLY C C 13 174.679 . . 1 . . . . 68 GLY C . 16131 1 141 . 1 1 68 68 GLY CA C 13 45.225 . . 1 . . . . 68 GLY CA . 16131 1 142 . 1 1 68 68 GLY N N 15 109.816 . . 1 . . . . 68 GLY N . 16131 1 143 . 1 1 69 69 ASP H H 1 8.412 . . 1 . . . . 69 ASP HN . 16131 1 144 . 1 1 69 69 ASP C C 13 173.677 . . 1 . . . . 69 ASP C . 16131 1 145 . 1 1 69 69 ASP CA C 13 54.077 . . 1 . . . . 69 ASP CA . 16131 1 146 . 1 1 69 69 ASP CB C 13 41.236 . . 1 . . . . 69 ASP CB . 16131 1 147 . 1 1 69 69 ASP N N 15 120.429 . . 1 . . . . 69 ASP N . 16131 1 148 . 1 1 70 70 ASN H H 1 8.615 . . 1 . . . . 70 ASN HN . 16131 1 149 . 1 1 70 70 ASN C C 13 176.400 . . 1 . . . . 70 ASN C . 16131 1 150 . 1 1 70 70 ASN CA C 13 53.538 . . 1 . . . . 70 ASN CA . 16131 1 151 . 1 1 70 70 ASN CB C 13 38.650 . . 1 . . . . 70 ASN CB . 16131 1 152 . 1 1 70 70 ASN N N 15 119.423 . . 1 . . . . 70 ASN N . 16131 1 153 . 1 1 71 71 ASN H H 1 8.591 . . 1 . . . . 71 ASN HN . 16131 1 154 . 1 1 71 71 ASN C C 13 175.424 . . 1 . . . . 71 ASN C . 16131 1 155 . 1 1 71 71 ASN CA C 13 53.524 . . 1 . . . . 71 ASN CA . 16131 1 156 . 1 1 71 71 ASN CB C 13 38.864 . . 1 . . . . 71 ASN CB . 16131 1 157 . 1 1 71 71 ASN N N 15 119.053 . . 1 . . . . 71 ASN N . 16131 1 158 . 1 1 72 72 SER H H 1 8.277 . . 1 . . . . 72 SER HN . 16131 1 159 . 1 1 72 72 SER C C 13 175.413 . . 1 . . . . 72 SER C . 16131 1 160 . 1 1 72 72 SER CA C 13 58.470 . . 1 . . . . 72 SER CA . 16131 1 161 . 1 1 72 72 SER CB C 13 63.761 . . 1 . . . . 72 SER CB . 16131 1 162 . 1 1 72 72 SER N N 15 115.892 . . 1 . . . . 72 SER N . 16131 1 163 . 1 1 73 73 LYS H H 1 8.274 . . 1 . . . . 73 LYS HN . 16131 1 164 . 1 1 73 73 LYS C C 13 174.185 . . 1 . . . . 73 LYS C . 16131 1 165 . 1 1 73 73 LYS CA C 13 54.442 . . 1 . . . . 73 LYS CA . 16131 1 166 . 1 1 73 73 LYS CB C 13 32.875 . . 1 . . . . 73 LYS CB . 16131 1 167 . 1 1 73 73 LYS N N 15 124.074 . . 1 . . . . 73 LYS N . 16131 1 168 . 1 1 74 74 PRO CA C 13 62.989 . . 1 . . . . 74 PRO CA . 16131 1 169 . 1 1 74 74 PRO CB C 13 32.123 . . 1 . . . . 74 PRO CB . 16131 1 170 . 1 1 75 75 LYS H H 1 8.391 . . 1 . . . . 75 LYS HN . 16131 1 171 . 1 1 75 75 LYS C C 13 176.638 . . 1 . . . . 75 LYS C . 16131 1 172 . 1 1 75 75 LYS CA C 13 54.208 . . 1 . . . . 75 LYS CA . 16131 1 173 . 1 1 75 75 LYS CB C 13 32.729 . . 1 . . . . 75 LYS CB . 16131 1 174 . 1 1 75 75 LYS N N 15 123.210 . . 1 . . . . 75 LYS N . 16131 1 stop_ save_