################################### # 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 19990 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '3D HNCO' . . . 19990 1 2 '3D HNCA' . . . 19990 1 3 '3D HNCACB' . . . 19990 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 $TOPSPIN . . 19990 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.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 2 2 SER H H 1 8.93 0.01 . . . . . . . 2 SER H . 19990 1 2 . 1 1 2 2 SER C C 13 173.3 0.1 . . . . . . . 2 SER C . 19990 1 3 . 1 1 2 2 SER CA C 13 58.4 0.1 . . . . . . . 2 SER CA . 19990 1 4 . 1 1 2 2 SER CB C 13 63.9 0.1 . . . . . . . 2 SER CB . 19990 1 5 . 1 1 3 3 CYS H H 1 9.03 0.01 . . . . . . . 3 CYS H . 19990 1 6 . 1 1 3 3 CYS C C 13 172.1 0.1 . . . . . . . 3 CYS C . 19990 1 7 . 1 1 3 3 CYS CA C 13 55.2 0.1 . . . . . . . 3 CYS CA . 19990 1 8 . 1 1 3 3 CYS CB C 13 38.0 0.1 . . . . . . . 3 CYS CB . 19990 1 9 . 1 1 3 3 CYS N N 15 124.8 0.1 . . . . . . . 3 CYS N . 19990 1 10 . 1 1 4 4 ILE H H 1 7.78 0.01 . . . . . . . 4 ILE H . 19990 1 11 . 1 1 4 4 ILE C C 13 175.5 0.1 . . . . . . . 4 ILE C . 19990 1 12 . 1 1 4 4 ILE CA C 13 59.8 0.1 . . . . . . . 4 ILE CA . 19990 1 13 . 1 1 4 4 ILE CB C 13 42.3 0.1 . . . . . . . 4 ILE CB . 19990 1 14 . 1 1 4 4 ILE N N 15 120.2 0.1 . . . . . . . 4 ILE N . 19990 1 15 . 1 1 5 5 ASP H H 1 8.64 0.01 . . . . . . . 5 ASP H . 19990 1 16 . 1 1 5 5 ASP C C 13 177.3 0.1 . . . . . . . 5 ASP C . 19990 1 17 . 1 1 5 5 ASP CA C 13 54.5 0.1 . . . . . . . 5 ASP CA . 19990 1 18 . 1 1 5 5 ASP CB C 13 41.7 0.1 . . . . . . . 5 ASP CB . 19990 1 19 . 1 1 5 5 ASP N N 15 123.2 0.1 . . . . . . . 5 ASP N . 19990 1 20 . 1 1 6 6 THR H H 1 9.50 0.01 . . . . . . . 6 THR H . 19990 1 21 . 1 1 6 6 THR C C 13 174.2 0.1 . . . . . . . 6 THR C . 19990 1 22 . 1 1 6 6 THR CA C 13 62.1 0.1 . . . . . . . 6 THR CA . 19990 1 23 . 1 1 6 6 THR CB C 13 68.6 0.1 . . . . . . . 6 THR CB . 19990 1 24 . 1 1 6 6 THR N N 15 112.5 0.1 . . . . . . . 6 THR N . 19990 1 25 . 1 1 7 7 ILE H H 1 7.25 0.01 . . . . . . . 7 ILE H . 19990 1 26 . 1 1 7 7 ILE N N 15 116.0 0.1 . . . . . . . 7 ILE N . 19990 1 27 . 1 1 8 8 PRO C C 13 177.4 0.1 . . . . . . . 8 PRO C . 19990 1 28 . 1 1 8 8 PRO CA C 13 63.5 0.1 . . . . . . . 8 PRO CA . 19990 1 29 . 1 1 8 8 PRO CB C 13 31.8 0.1 . . . . . . . 8 PRO CB . 19990 1 30 . 1 1 9 9 LYS H H 1 8.36 0.01 . . . . . . . 9 LYS H . 19990 1 31 . 1 1 9 9 LYS C C 13 179.3 0.1 . . . . . . . 9 LYS C . 19990 1 32 . 1 1 9 9 LYS CA C 13 59.8 0.1 . . . . . . . 9 LYS CA . 19990 1 33 . 1 1 9 9 LYS CB C 13 31.8 0.1 . . . . . . . 9 LYS CB . 19990 1 34 . 1 1 9 9 LYS N N 15 123.9 0.1 . . . . . . . 9 LYS N . 19990 1 35 . 1 1 10 10 SER H H 1 8.46 0.01 . . . . . . . 10 SER H . 19990 1 36 . 1 1 10 10 SER C C 13 176.1 0.1 . . . . . . . 10 SER C . 19990 1 37 . 1 1 10 10 SER CA C 13 60.3 0.1 . . . . . . . 10 SER CA . 19990 1 38 . 1 1 10 10 SER CB C 13 62.2 0.1 . . . . . . . 10 SER CB . 19990 1 39 . 1 1 10 10 SER N N 15 113.7 0.1 . . . . . . . 10 SER N . 19990 1 40 . 1 1 11 11 ARG H H 1 8.14 0.01 . . . . . . . 11 ARG H . 19990 1 41 . 1 1 11 11 ARG C C 13 177.9 0.1 . . . . . . . 11 ARG C . 19990 1 42 . 1 1 11 11 ARG CA C 13 56.3 0.1 . . . . . . . 11 ARG CA . 19990 1 43 . 1 1 11 11 ARG CB C 13 30.7 0.1 . . . . . . . 11 ARG CB . 19990 1 44 . 1 1 11 11 ARG N N 15 118.7 0.1 . . . . . . . 11 ARG N . 19990 1 45 . 1 1 12 12 CYS H H 1 7.99 0.01 . . . . . . . 12 CYS H . 19990 1 46 . 1 1 12 12 CYS C C 13 174.3 0.1 . . . . . . . 12 CYS C . 19990 1 47 . 1 1 12 12 CYS CA C 13 52.8 0.1 . . . . . . . 12 CYS CA . 19990 1 48 . 1 1 12 12 CYS CB C 13 38.1 0.1 . . . . . . . 12 CYS CB . 19990 1 49 . 1 1 12 12 CYS N N 15 122.4 0.1 . . . . . . . 12 CYS N . 19990 1 50 . 1 1 13 13 THR H H 1 7.25 0.01 . . . . . . . 13 THR H . 19990 1 51 . 1 1 13 13 THR C C 13 174.3 0.1 . . . . . . . 13 THR C . 19990 1 52 . 1 1 13 13 THR CA C 13 59.8 0.1 . . . . . . . 13 THR CA . 19990 1 53 . 1 1 13 13 THR CB C 13 71.0 0.1 . . . . . . . 13 THR CB . 19990 1 54 . 1 1 13 13 THR N N 15 110.2 0.1 . . . . . . . 13 THR N . 19990 1 55 . 1 1 14 14 ALA H H 1 8.88 0.01 . . . . . . . 14 ALA H . 19990 1 56 . 1 1 14 14 ALA C C 13 180.6 0.1 . . . . . . . 14 ALA C . 19990 1 57 . 1 1 14 14 ALA CA C 13 55.5 0.1 . . . . . . . 14 ALA CA . 19990 1 58 . 1 1 14 14 ALA CB C 13 17.4 0.1 . . . . . . . 14 ALA CB . 19990 1 59 . 1 1 14 14 ALA N N 15 123.8 0.1 . . . . . . . 14 ALA N . 19990 1 60 . 1 1 15 15 PHE H H 1 8.55 0.01 . . . . . . . 15 PHE H . 19990 1 61 . 1 1 15 15 PHE C C 13 178.6 0.1 . . . . . . . 15 PHE C . 19990 1 62 . 1 1 15 15 PHE CA C 13 61.8 0.1 . . . . . . . 15 PHE CA . 19990 1 63 . 1 1 15 15 PHE CB C 13 39.3 0.1 . . . . . . . 15 PHE CB . 19990 1 64 . 1 1 15 15 PHE N N 15 116.8 0.1 . . . . . . . 15 PHE N . 19990 1 65 . 1 1 16 16 GLN H H 1 7.84 0.01 . . . . . . . 16 GLN H . 19990 1 66 . 1 1 16 16 GLN C C 13 178.8 0.1 . . . . . . . 16 GLN C . 19990 1 67 . 1 1 16 16 GLN CA C 13 58.3 0.1 . . . . . . . 16 GLN CA . 19990 1 68 . 1 1 16 16 GLN CB C 13 27.7 0.1 . . . . . . . 16 GLN CB . 19990 1 69 . 1 1 16 16 GLN N N 15 119.2 0.1 . . . . . . . 16 GLN N . 19990 1 70 . 1 1 17 17 CYS H H 1 8.53 0.01 . . . . . . . 17 CYS H . 19990 1 71 . 1 1 17 17 CYS C C 13 175.9 0.1 . . . . . . . 17 CYS C . 19990 1 72 . 1 1 17 17 CYS CA C 13 56.6 0.1 . . . . . . . 17 CYS CA . 19990 1 73 . 1 1 17 17 CYS CB C 13 36.6 0.1 . . . . . . . 17 CYS CB . 19990 1 74 . 1 1 17 17 CYS N N 15 114.5 0.1 . . . . . . . 17 CYS N . 19990 1 75 . 1 1 18 18 LYS H H 1 7.56 0.01 . . . . . . . 18 LYS H . 19990 1 76 . 1 1 18 18 LYS C C 13 177.9 0.1 . . . . . . . 18 LYS C . 19990 1 77 . 1 1 18 18 LYS CA C 13 57.5 0.1 . . . . . . . 18 LYS CA . 19990 1 78 . 1 1 18 18 LYS CB C 13 32.4 0.1 . . . . . . . 18 LYS CB . 19990 1 79 . 1 1 18 18 LYS N N 15 115.4 0.1 . . . . . . . 18 LYS N . 19990 1 80 . 1 1 19 19 HIS H H 1 7.80 0.01 . . . . . . . 19 HIS H . 19990 1 81 . 1 1 19 19 HIS C C 13 174.6 0.1 . . . . . . . 19 HIS C . 19990 1 82 . 1 1 19 19 HIS CA C 13 57.4 0.1 . . . . . . . 19 HIS CA . 19990 1 83 . 1 1 19 19 HIS CB C 13 29.8 0.1 . . . . . . . 19 HIS CB . 19990 1 84 . 1 1 19 19 HIS N N 15 112.9 0.1 . . . . . . . 19 HIS N . 19990 1 85 . 1 1 20 20 SER H H 1 8.38 0.01 . . . . . . . 20 SER H . 19990 1 86 . 1 1 20 20 SER C C 13 174.8 0.1 . . . . . . . 20 SER C . 19990 1 87 . 1 1 20 20 SER CA C 13 55.9 0.1 . . . . . . . 20 SER CA . 19990 1 88 . 1 1 20 20 SER CB C 13 63.1 0.1 . . . . . . . 20 SER CB . 19990 1 89 . 1 1 20 20 SER N N 15 114.7 0.1 . . . . . . . 20 SER N . 19990 1 90 . 1 1 21 21 MET H H 1 9.15 0.01 . . . . . . . 21 MET H . 19990 1 91 . 1 1 21 21 MET C C 13 177.8 0.1 . . . . . . . 21 MET C . 19990 1 92 . 1 1 21 21 MET CA C 13 58.5 0.1 . . . . . . . 21 MET CA . 19990 1 93 . 1 1 21 21 MET CB C 13 31.6 0.1 . . . . . . . 21 MET CB . 19990 1 94 . 1 1 21 21 MET N N 15 130.4 0.1 . . . . . . . 21 MET N . 19990 1 95 . 1 1 22 22 LYS H H 1 8.33 0.01 . . . . . . . 22 LYS H . 19990 1 96 . 1 1 22 22 LYS C C 13 179.5 0.1 . . . . . . . 22 LYS C . 19990 1 97 . 1 1 22 22 LYS CA C 13 58.7 0.1 . . . . . . . 22 LYS CA . 19990 1 98 . 1 1 22 22 LYS CB C 13 31.4 0.1 . . . . . . . 22 LYS CB . 19990 1 99 . 1 1 22 22 LYS N N 15 118.8 0.1 . . . . . . . 22 LYS N . 19990 1 100 . 1 1 23 23 TYR H H 1 8.04 0.01 . . . . . . . 23 TYR H . 19990 1 101 . 1 1 23 23 TYR C C 13 176.7 0.1 . . . . . . . 23 TYR C . 19990 1 102 . 1 1 23 23 TYR CA C 13 62.6 0.1 . . . . . . . 23 TYR CA . 19990 1 103 . 1 1 23 23 TYR CB C 13 37.5 0.1 . . . . . . . 23 TYR CB . 19990 1 104 . 1 1 23 23 TYR N N 15 120.2 0.1 . . . . . . . 23 TYR N . 19990 1 105 . 1 1 24 24 ARG H H 1 8.10 0.01 . . . . . . . 24 ARG H . 19990 1 106 . 1 1 24 24 ARG C C 13 177.0 0.1 . . . . . . . 24 ARG C . 19990 1 107 . 1 1 24 24 ARG CA C 13 60.1 0.1 . . . . . . . 24 ARG CA . 19990 1 108 . 1 1 24 24 ARG CB C 13 30.5 0.1 . . . . . . . 24 ARG CB . 19990 1 109 . 1 1 24 24 ARG N N 15 117.2 0.1 . . . . . . . 24 ARG N . 19990 1 110 . 1 1 25 25 LEU H H 1 8.28 0.01 . . . . . . . 25 LEU H . 19990 1 111 . 1 1 25 25 LEU C C 13 178.3 0.1 . . . . . . . 25 LEU C . 19990 1 112 . 1 1 25 25 LEU CA C 13 55.2 0.1 . . . . . . . 25 LEU CA . 19990 1 113 . 1 1 25 25 LEU CB C 13 42.1 0.1 . . . . . . . 25 LEU CB . 19990 1 114 . 1 1 25 25 LEU N N 15 111.0 0.1 . . . . . . . 25 LEU N . 19990 1 115 . 1 1 26 26 SER H H 1 7.53 0.01 . . . . . . . 26 SER H . 19990 1 116 . 1 1 26 26 SER C C 13 175.4 0.1 . . . . . . . 26 SER C . 19990 1 117 . 1 1 26 26 SER CA C 13 59.9 0.1 . . . . . . . 26 SER CA . 19990 1 118 . 1 1 26 26 SER CB C 13 64.2 0.1 . . . . . . . 26 SER CB . 19990 1 119 . 1 1 26 26 SER N N 15 112.3 0.1 . . . . . . . 26 SER N . 19990 1 120 . 1 1 27 27 PHE H H 1 7.52 0.01 . . . . . . . 27 PHE H . 19990 1 121 . 1 1 27 27 PHE C C 13 177.2 0.1 . . . . . . . 27 PHE C . 19990 1 122 . 1 1 27 27 PHE CA C 13 56.8 0.1 . . . . . . . 27 PHE CA . 19990 1 123 . 1 1 27 27 PHE CB C 13 39.9 0.1 . . . . . . . 27 PHE CB . 19990 1 124 . 1 1 27 27 PHE N N 15 118.9 0.1 . . . . . . . 27 PHE N . 19990 1 125 . 1 1 28 28 CYS H H 1 8.72 0.01 . . . . . . . 28 CYS H . 19990 1 126 . 1 1 28 28 CYS C C 13 176.3 0.1 . . . . . . . 28 CYS C . 19990 1 127 . 1 1 28 28 CYS CA C 13 53.9 0.1 . . . . . . . 28 CYS CA . 19990 1 128 . 1 1 28 28 CYS CB C 13 43.3 0.1 . . . . . . . 28 CYS CB . 19990 1 129 . 1 1 28 28 CYS N N 15 116.8 0.1 . . . . . . . 28 CYS N . 19990 1 130 . 1 1 29 29 ARG H H 1 8.45 0.01 . . . . . . . 29 ARG H . 19990 1 131 . 1 1 29 29 ARG C C 13 177.9 0.1 . . . . . . . 29 ARG C . 19990 1 132 . 1 1 29 29 ARG CA C 13 59.8 0.1 . . . . . . . 29 ARG CA . 19990 1 133 . 1 1 29 29 ARG CB C 13 30.5 0.1 . . . . . . . 29 ARG CB . 19990 1 134 . 1 1 29 29 ARG N N 15 118.7 0.1 . . . . . . . 29 ARG N . 19990 1 135 . 1 1 30 30 LYS H H 1 7.21 0.01 . . . . . . . 30 LYS H . 19990 1 136 . 1 1 30 30 LYS C C 13 181.3 0.1 . . . . . . . 30 LYS C . 19990 1 137 . 1 1 30 30 LYS CA C 13 59.5 0.1 . . . . . . . 30 LYS CA . 19990 1 138 . 1 1 30 30 LYS CB C 13 31.8 0.1 . . . . . . . 30 LYS CB . 19990 1 139 . 1 1 30 30 LYS N N 15 116.1 0.1 . . . . . . . 30 LYS N . 19990 1 140 . 1 1 31 31 THR H H 1 10.87 0.01 . . . . . . . 31 THR H . 19990 1 141 . 1 1 31 31 THR C C 13 177.1 0.1 . . . . . . . 31 THR C . 19990 1 142 . 1 1 31 31 THR CA C 13 69.0 0.1 . . . . . . . 31 THR CA . 19990 1 143 . 1 1 31 31 THR CB C 13 67.5 0.1 . . . . . . . 31 THR CB . 19990 1 144 . 1 1 31 31 THR N N 15 124.2 0.1 . . . . . . . 31 THR N . 19990 1 145 . 1 1 32 32 CYS H H 1 9.16 0.01 . . . . . . . 32 CYS H . 19990 1 146 . 1 1 32 32 CYS C C 13 175.8 0.1 . . . . . . . 32 CYS C . 19990 1 147 . 1 1 32 32 CYS CA C 13 53.4 0.1 . . . . . . . 32 CYS CA . 19990 1 148 . 1 1 32 32 CYS CB C 13 35.3 0.1 . . . . . . . 32 CYS CB . 19990 1 149 . 1 1 32 32 CYS N N 15 113.9 0.1 . . . . . . . 32 CYS N . 19990 1 150 . 1 1 33 33 GLY H H 1 7.88 0.01 . . . . . . . 33 GLY H . 19990 1 151 . 1 1 33 33 GLY C C 13 175.1 0.1 . . . . . . . 33 GLY C . 19990 1 152 . 1 1 33 33 GLY CA C 13 46.9 0.1 . . . . . . . 33 GLY CA . 19990 1 153 . 1 1 33 33 GLY N N 15 109.3 0.1 . . . . . . . 33 GLY N . 19990 1 154 . 1 1 34 34 THR H H 1 8.74 0.01 . . . . . . . 34 THR H . 19990 1 155 . 1 1 34 34 THR C C 13 173.8 0.1 . . . . . . . 34 THR C . 19990 1 156 . 1 1 34 34 THR CA C 13 62.2 0.1 . . . . . . . 34 THR CA . 19990 1 157 . 1 1 34 34 THR CB C 13 68.1 0.1 . . . . . . . 34 THR CB . 19990 1 158 . 1 1 34 34 THR N N 15 115.4 0.1 . . . . . . . 34 THR N . 19990 1 159 . 1 1 35 35 CYS H H 1 7.76 0.01 . . . . . . . 35 CYS H . 19990 1 160 . 1 1 35 35 CYS N N 15 122.9 0.1 . . . . . . . 35 CYS N . 19990 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_2 _Assigned_chem_shift_list.Entry_ID 19990 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 4 '3D HNCO' . . . 19990 2 5 '3D HNCA' . . . 19990 2 6 '3D HNCACB' . . . 19990 2 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 $TOPSPIN . . 19990 2 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.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 3 3 CYS C C 13 171.8 0.1 . . . . . . . 3 CYS C . 19990 2 2 . 1 1 3 3 CYS CA C 13 54.8 0.1 . . . . . . . 3 CYS CA . 19990 2 3 . 1 1 3 3 CYS CB C 13 37.3 0.1 . . . . . . . 3 CYS CB . 19990 2 4 . 1 1 4 4 ILE H H 1 7.75 0.01 . . . . . . . 4 ILE H . 19990 2 5 . 1 1 4 4 ILE C C 13 175.1 0.1 . . . . . . . 4 ILE C . 19990 2 6 . 1 1 4 4 ILE CA C 13 59.4 0.1 . . . . . . . 4 ILE CA . 19990 2 7 . 1 1 4 4 ILE CB C 13 41.9 0.1 . . . . . . . 4 ILE CB . 19990 2 8 . 1 1 4 4 ILE N N 15 120.2 0.1 . . . . . . . 4 ILE N . 19990 2 9 . 1 1 5 5 ASP H H 1 8.60 0.01 . . . . . . . 5 ASP H . 19990 2 10 . 1 1 5 5 ASP C C 13 177.0 0.1 . . . . . . . 5 ASP C . 19990 2 11 . 1 1 5 5 ASP CA C 13 53.9 0.1 . . . . . . . 5 ASP CA . 19990 2 12 . 1 1 5 5 ASP CB C 13 41.2 0.1 . . . . . . . 5 ASP CB . 19990 2 13 . 1 1 5 5 ASP N N 15 123.2 0.1 . . . . . . . 5 ASP N . 19990 2 14 . 1 1 6 6 THR H H 1 9.44 0.01 . . . . . . . 6 THR H . 19990 2 15 . 1 1 6 6 THR C C 13 173.9 0.1 . . . . . . . 6 THR C . 19990 2 16 . 1 1 6 6 THR CA C 13 61.6 0.1 . . . . . . . 6 THR CA . 19990 2 17 . 1 1 6 6 THR CB C 13 68.1 0.1 . . . . . . . 6 THR CB . 19990 2 18 . 1 1 6 6 THR N N 15 112.5 0.1 . . . . . . . 6 THR N . 19990 2 19 . 1 1 7 7 ILE CA C 13 58.3 0.1 . . . . . . . 7 ILE CA . 19990 2 20 . 1 1 7 7 ILE CB C 13 37.5 0.1 . . . . . . . 7 ILE CB . 19990 2 21 . 1 1 8 8 PRO C C 13 177.0 0.1 . . . . . . . 8 PRO C . 19990 2 22 . 1 1 8 8 PRO CA C 13 63.1 0.1 . . . . . . . 8 PRO CA . 19990 2 23 . 1 1 8 8 PRO CB C 13 31.4 0.1 . . . . . . . 8 PRO CB . 19990 2 24 . 1 1 9 9 LYS H H 1 8.30 0.1 . . . . . . . 9 LYS H . 19990 2 25 . 1 1 9 9 LYS C C 13 178.4 0.1 . . . . . . . 9 LYS C . 19990 2 26 . 1 1 9 9 LYS CA C 13 59.2 0.1 . . . . . . . 9 LYS CA . 19990 2 27 . 1 1 9 9 LYS CB C 13 31.4 0.01 . . . . . . . 9 LYS CB . 19990 2 28 . 1 1 9 9 LYS N N 15 123.8 0.1 . . . . . . . 9 LYS N . 19990 2 29 . 1 1 10 10 SER H H 1 8.39 0.1 . . . . . . . 10 SER H . 19990 2 30 . 1 1 10 10 SER C C 13 175.7 0.1 . . . . . . . 10 SER C . 19990 2 31 . 1 1 10 10 SER CA C 13 59.8 0.1 . . . . . . . 10 SER CA . 19990 2 32 . 1 1 10 10 SER CB C 13 61.8 0.01 . . . . . . . 10 SER CB . 19990 2 33 . 1 1 10 10 SER N N 15 113.7 0.1 . . . . . . . 10 SER N . 19990 2 34 . 1 1 11 11 ARG H H 1 8.09 0.1 . . . . . . . 11 ARG H . 19990 2 35 . 1 1 11 11 ARG C C 13 177.5 0.1 . . . . . . . 11 ARG C . 19990 2 36 . 1 1 11 11 ARG CA C 13 55.9 0.1 . . . . . . . 11 ARG CA . 19990 2 37 . 1 1 11 11 ARG CB C 13 30.3 0.01 . . . . . . . 11 ARG CB . 19990 2 38 . 1 1 11 11 ARG N N 15 118.6 0.1 . . . . . . . 11 ARG N . 19990 2 39 . 1 1 12 12 CYS H H 1 7.95 0.1 . . . . . . . 12 CYS H . 19990 2 40 . 1 1 12 12 CYS C C 13 174.0 0.1 . . . . . . . 12 CYS C . 19990 2 41 . 1 1 12 12 CYS CA C 13 52.6 0.1 . . . . . . . 12 CYS CA . 19990 2 42 . 1 1 12 12 CYS CB C 13 37.9 0.01 . . . . . . . 12 CYS CB . 19990 2 43 . 1 1 12 12 CYS N N 15 122.4 0.1 . . . . . . . 12 CYS N . 19990 2 44 . 1 1 13 13 THR H H 1 7.22 0.1 . . . . . . . 13 THR H . 19990 2 45 . 1 1 13 13 THR C C 13 173.9 0.1 . . . . . . . 13 THR C . 19990 2 46 . 1 1 13 13 THR CA C 13 59.6 0.1 . . . . . . . 13 THR CA . 19990 2 47 . 1 1 13 13 THR CB C 13 70.5 0.01 . . . . . . . 13 THR CB . 19990 2 48 . 1 1 13 13 THR N N 15 110.2 0.1 . . . . . . . 13 THR N . 19990 2 49 . 1 1 14 14 ALA H H 1 8.82 0.1 . . . . . . . 14 ALA H . 19990 2 50 . 1 1 14 14 ALA C C 13 180.3 0.1 . . . . . . . 14 ALA C . 19990 2 51 . 1 1 14 14 ALA CA C 13 55.0 0.1 . . . . . . . 14 ALA CA . 19990 2 52 . 1 1 14 14 ALA CB C 13 16.9 0.01 . . . . . . . 14 ALA CB . 19990 2 53 . 1 1 14 14 ALA N N 15 123.6 0.1 . . . . . . . 14 ALA N . 19990 2 54 . 1 1 15 15 PHE H H 1 8.39 0.1 . . . . . . . 15 PHE H . 19990 2 55 . 1 1 15 15 PHE C C 13 177.6 0.1 . . . . . . . 15 PHE C . 19990 2 56 . 1 1 15 15 PHE CA C 13 61.3 0.1 . . . . . . . 15 PHE CA . 19990 2 57 . 1 1 15 15 PHE CB C 13 38.8 0.01 . . . . . . . 15 PHE CB . 19990 2 58 . 1 1 15 15 PHE N N 15 117.2 0.1 . . . . . . . 15 PHE N . 19990 2 59 . 1 1 16 16 GLN H H 1 7.65 0.1 . . . . . . . 16 GLN H . 19990 2 60 . 1 1 16 16 GLN C C 13 178.9 0.1 . . . . . . . 16 GLN C . 19990 2 61 . 1 1 16 16 GLN CA C 13 57.8 0.1 . . . . . . . 16 GLN CA . 19990 2 62 . 1 1 16 16 GLN CB C 13 27.4 0.01 . . . . . . . 16 GLN CB . 19990 2 63 . 1 1 16 16 GLN N N 15 118.3 0.1 . . . . . . . 16 GLN N . 19990 2 64 . 1 1 17 17 CYS C C 13 175.4 0.1 . . . . . . . 17 CYS C . 19990 2 65 . 1 1 17 17 CYS CA C 13 56.1 0.1 . . . . . . . 17 CYS CA . 19990 2 66 . 1 1 17 17 CYS CB C 13 36.2 0.1 . . . . . . . 17 CYS CB . 19990 2 67 . 1 1 18 18 LYS H H 1 7.48 0.01 . . . . . . . 18 LYS H . 19990 2 68 . 1 1 18 18 LYS C C 13 177.7 0.1 . . . . . . . 18 LYS C . 19990 2 69 . 1 1 18 18 LYS CA C 13 57.4 0.1 . . . . . . . 18 LYS CA . 19990 2 70 . 1 1 18 18 LYS CB C 13 32.0 0.1 . . . . . . . 18 LYS CB . 19990 2 71 . 1 1 18 18 LYS N N 15 116.5 0.1 . . . . . . . 18 LYS N . 19990 2 72 . 1 1 19 19 HIS H H 1 7.70 0.01 . . . . . . . 19 HIS H . 19990 2 73 . 1 1 19 19 HIS C C 13 175.2 0.1 . . . . . . . 19 HIS C . 19990 2 74 . 1 1 19 19 HIS CA C 13 57.6 0.1 . . . . . . . 19 HIS CA . 19990 2 75 . 1 1 19 19 HIS CB C 13 30.5 0.1 . . . . . . . 19 HIS CB . 19990 2 76 . 1 1 19 19 HIS N N 15 113.7 0.1 . . . . . . . 19 HIS N . 19990 2 77 . 1 1 20 20 SER H H 1 8.28 0.01 . . . . . . . 20 SER H . 19990 2 78 . 1 1 20 20 SER CA C 13 55.6 0.1 . . . . . . . 20 SER CA . 19990 2 79 . 1 1 20 20 SER CB C 13 62.6 0.1 . . . . . . . 20 SER CB . 19990 2 80 . 1 1 20 20 SER N N 15 114.4 0.1 . . . . . . . 20 SER N . 19990 2 81 . 1 1 21 21 MET C C 13 177.5 0.1 . . . . . . . 21 MET C . 19990 2 82 . 1 1 21 21 MET CA C 13 58.3 0.1 . . . . . . . 21 MET CA . 19990 2 83 . 1 1 21 21 MET CB C 13 31.2 0.1 . . . . . . . 21 MET CB . 19990 2 84 . 1 1 22 22 LYS H H 1 8.28 0.01 . . . . . . . 22 LYS H . 19990 2 85 . 1 1 22 22 LYS C C 13 179.1 0.1 . . . . . . . 22 LYS C . 19990 2 86 . 1 1 22 22 LYS CA C 13 58.3 0.1 . . . . . . . 22 LYS CA . 19990 2 87 . 1 1 22 22 LYS CB C 13 30.9 0.1 . . . . . . . 22 LYS CB . 19990 2 88 . 1 1 22 22 LYS N N 15 118.6 0.1 . . . . . . . 22 LYS N . 19990 2 89 . 1 1 23 23 TYR H H 1 8.00 0.01 . . . . . . . 23 TYR H . 19990 2 90 . 1 1 23 23 TYR C C 13 176.4 0.1 . . . . . . . 23 TYR C . 19990 2 91 . 1 1 23 23 TYR CA C 13 62.2 0.1 . . . . . . . 23 TYR CA . 19990 2 92 . 1 1 23 23 TYR CB C 13 37.1 0.1 . . . . . . . 23 TYR CB . 19990 2 93 . 1 1 23 23 TYR N N 15 120.2 0.1 . . . . . . . 23 TYR N . 19990 2 94 . 1 1 24 24 ARG H H 1 8.11 0.01 . . . . . . . 24 ARG H . 19990 2 95 . 1 1 24 24 ARG C C 13 176.6 0.1 . . . . . . . 24 ARG C . 19990 2 96 . 1 1 24 24 ARG CA C 13 59.8 0.1 . . . . . . . 24 ARG CA . 19990 2 97 . 1 1 24 24 ARG CB C 13 30.1 0.1 . . . . . . . 24 ARG CB . 19990 2 98 . 1 1 24 24 ARG N N 15 117.3 0.1 . . . . . . . 24 ARG N . 19990 2 99 . 1 1 25 25 LEU H H 1 8.19 0.01 . . . . . . . 25 LEU H . 19990 2 100 . 1 1 25 25 LEU C C 13 177.9 0.1 . . . . . . . 25 LEU C . 19990 2 101 . 1 1 25 25 LEU CA C 13 55.0 0.1 . . . . . . . 25 LEU CA . 19990 2 102 . 1 1 25 25 LEU CB C 13 41.7 0.1 . . . . . . . 25 LEU CB . 19990 2 103 . 1 1 25 25 LEU N N 15 110.9 0.1 . . . . . . . 25 LEU N . 19990 2 104 . 1 1 26 26 SER H H 1 7.48 0.01 . . . . . . . 26 SER H . 19990 2 105 . 1 1 26 26 SER C C 13 175.1 0.1 . . . . . . . 26 SER C . 19990 2 106 . 1 1 26 26 SER CA C 13 59.6 0.1 . . . . . . . 26 SER CA . 19990 2 107 . 1 1 26 26 SER CB C 13 63.7 0.1 . . . . . . . 26 SER CB . 19990 2 108 . 1 1 26 26 SER N N 15 112.3 0.1 . . . . . . . 26 SER N . 19990 2 109 . 1 1 27 27 PHE H H 1 7.43 0.01 . . . . . . . 27 PHE H . 19990 2 110 . 1 1 27 27 PHE C C 13 176.8 0.1 . . . . . . . 27 PHE C . 19990 2 111 . 1 1 27 27 PHE CA C 13 56.5 0.1 . . . . . . . 27 PHE CA . 19990 2 112 . 1 1 27 27 PHE CB C 13 39.5 0.1 . . . . . . . 27 PHE CB . 19990 2 113 . 1 1 27 27 PHE N N 15 118.8 0.1 . . . . . . . 27 PHE N . 19990 2 114 . 1 1 28 28 CYS H H 1 8.66 0.01 . . . . . . . 28 CYS H . 19990 2 115 . 1 1 28 28 CYS C C 13 175.9 0.1 . . . . . . . 28 CYS C . 19990 2 116 . 1 1 28 28 CYS CA C 13 53.7 0.1 . . . . . . . 28 CYS CA . 19990 2 117 . 1 1 28 28 CYS CB C 13 43.0 0.1 . . . . . . . 28 CYS CB . 19990 2 118 . 1 1 28 28 CYS N N 15 116.9 0.1 . . . . . . . 28 CYS N . 19990 2 119 . 1 1 29 29 ARG H H 1 8.39 0.01 . . . . . . . 29 ARG H . 19990 2 120 . 1 1 29 29 ARG C C 13 177.5 0.1 . . . . . . . 29 ARG C . 19990 2 121 . 1 1 29 29 ARG CA C 13 59.4 0.1 . . . . . . . 29 ARG CA . 19990 2 122 . 1 1 29 29 ARG CB C 13 30.1 0.1 . . . . . . . 29 ARG CB . 19990 2 123 . 1 1 29 29 ARG N N 15 118.8 0.1 . . . . . . . 29 ARG N . 19990 2 124 . 1 1 30 30 LYS C C 13 180.9 0.1 . . . . . . . 30 LYS C . 19990 2 125 . 1 1 30 30 LYS CA C 13 58.1 0.1 . . . . . . . 30 LYS CA . 19990 2 126 . 1 1 30 30 LYS CB C 13 31.4 0.1 . . . . . . . 30 LYS CB . 19990 2 127 . 1 1 31 31 THR H H 1 10.83 0.01 . . . . . . . 31 THR H . 19990 2 128 . 1 1 31 31 THR C C 13 176.7 0.1 . . . . . . . 31 THR C . 19990 2 129 . 1 1 31 31 THR CA C 13 68.6 0.1 . . . . . . . 31 THR CA . 19990 2 130 . 1 1 31 31 THR CB C 13 67.0 0.1 . . . . . . . 31 THR CB . 19990 2 131 . 1 1 31 31 THR N N 15 124.2 0.1 . . . . . . . 31 THR N . 19990 2 132 . 1 1 32 32 CYS H H 1 9.10 0.01 . . . . . . . 32 CYS H . 19990 2 133 . 1 1 32 32 CYS C C 13 175.4 0.1 . . . . . . . 32 CYS C . 19990 2 134 . 1 1 32 32 CYS CA C 13 53.0 0.1 . . . . . . . 32 CYS CA . 19990 2 135 . 1 1 32 32 CYS CB C 13 35.1 0.1 . . . . . . . 32 CYS CB . 19990 2 136 . 1 1 32 32 CYS N N 15 113.9 0.1 . . . . . . . 32 CYS N . 19990 2 137 . 1 1 33 33 GLY H H 1 7.83 0.01 . . . . . . . 33 GLY H . 19990 2 138 . 1 1 33 33 GLY C C 13 174.7 0.1 . . . . . . . 33 GLY C . 19990 2 139 . 1 1 33 33 GLY CA C 13 46.2 0.1 . . . . . . . 33 GLY CA . 19990 2 140 . 1 1 33 33 GLY N N 15 109.2 0.1 . . . . . . . 33 GLY N . 19990 2 141 . 1 1 34 34 THR H H 1 8.71 0.01 . . . . . . . 34 THR H . 19990 2 142 . 1 1 34 34 THR C C 13 173.4 0.1 . . . . . . . 34 THR C . 19990 2 143 . 1 1 34 34 THR CA C 13 62.0 0.1 . . . . . . . 34 THR CA . 19990 2 144 . 1 1 34 34 THR CB C 13 67.9 0.1 . . . . . . . 34 THR CB . 19990 2 145 . 1 1 34 34 THR N N 15 115.4 0.1 . . . . . . . 34 THR N . 19990 2 146 . 1 1 35 35 CYS H H 1 7.73 0.01 . . . . . . . 35 CYS H . 19990 2 147 . 1 1 35 35 CYS CA C 13 55.2 0.1 . . . . . . . 35 CYS CA . 19990 2 148 . 1 1 35 35 CYS CB C 13 40.6 0.1 . . . . . . . 35 CYS CB . 19990 2 149 . 1 1 35 35 CYS N N 15 122.8 0.1 . . . . . . . 35 CYS N . 19990 2 stop_ save_