################################### # 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 11059 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_273K _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 13C-13C DARR' 1 $sample_1 isotropic 11059 1 2 '2D 13C-13C RFDR' 1 $sample_1 isotropic 11059 1 3 '2D 13C-13C SPC-5' 1 $sample_1 isotropic 11059 1 4 '2D 15N-13C' 1 $sample_1 isotropic 11059 1 5 '2D 15N-13C RFDR' 1 $sample_1 isotropic 11059 1 6 '2D CA-CA DARR' 1 $sample_1 isotropic 11059 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 HIS C C 13 174 2 . 1 . . . . 1 HIS C . 11059 1 2 . 1 1 1 1 HIS CA C 13 55.6 1.5 . 1 . . . . 1 HIS CA . 11059 1 3 . 1 1 1 1 HIS CB C 13 30 1 . 1 . . . . 1 HIS CB . 11059 1 4 . 1 1 1 1 HIS CG C 13 130 1 . 1 . . . . 1 HIS CG . 11059 1 5 . 1 1 1 1 HIS N N 15 38 1 . 1 . . . . 1 HIS N . 11059 1 6 . 1 1 2 2 SER C C 13 173 1.5 . 5 . . . . 2 SER C . 11059 1 7 . 1 1 2 2 SER CA C 13 56 1.5 . 5 . . . . 2 SER CA . 11059 1 8 . 1 1 2 2 SER CB C 13 66 2 . 5 . . . . 2 SER CB . 11059 1 9 . 1 1 3 3 ASP C C 13 174 2 . 1 . . . . 3 ASP C . 11059 1 10 . 1 1 3 3 ASP CA C 13 53 1.5 . 1 . . . . 3 ASP CA . 11059 1 11 . 1 1 3 3 ASP CB C 13 46 2 . 1 . . . . 3 ASP CB . 11059 1 12 . 1 1 3 3 ASP CG C 13 178 2 . 5 . . . . 3 ASP CG . 11059 1 13 . 1 1 3 3 ASP N N 15 122 1 . 1 . . . . 3 ASP N . 11059 1 14 . 1 1 4 4 GLY C C 13 171 1 . 1 . . . . 4 GLY C . 11059 1 15 . 1 1 4 4 GLY CA C 13 46 1.5 . 1 . . . . 4 GLY CA . 11059 1 16 . 1 1 4 4 GLY N N 15 105 1 . 1 . . . . 4 GLY N . 11059 1 17 . 1 1 5 5 ILE C C 13 175 1.7 . 1 . . . . 5 ILE C . 11059 1 18 . 1 1 5 5 ILE CA C 13 59.5 1 . 1 . . . . 5 ILE CA . 11059 1 19 . 1 1 5 5 ILE CB C 13 42 2 . 1 . . . . 5 ILE CB . 11059 1 20 . 1 1 5 5 ILE CD1 C 13 15 1 . 1 . . . . 5 ILE CD1 . 11059 1 21 . 1 1 5 5 ILE CG1 C 13 28 1 . 1 . . . . 5 ILE CG1 . 11059 1 22 . 1 1 5 5 ILE CG2 C 13 18 1 . 1 . . . . 5 ILE CG2 . 11059 1 23 . 1 1 5 5 ILE N N 15 124 2 . 1 . . . . 5 ILE N . 11059 1 24 . 1 1 6 6 PHE C C 13 174 2 . 1 . . . . 6 PHE C . 11059 1 25 . 1 1 6 6 PHE CA C 13 56 2.5 . 1 . . . . 6 PHE CA . 11059 1 26 . 1 1 6 6 PHE CB C 13 43 1.5 . 1 . . . . 6 PHE CB . 11059 1 27 . 1 1 6 6 PHE CD1 C 13 132 2 . 3 . . . . 6 PHE CD1 . 11059 1 28 . 1 1 6 6 PHE CD2 C 13 132 2 . 3 . . . . 6 PHE CD2 . 11059 1 29 . 1 1 6 6 PHE CG C 13 133 1 . 1 . . . . 6 PHE CG . 11059 1 30 . 1 1 6 6 PHE CZ C 13 130 1 . 1 . . . . 6 PHE CZ . 11059 1 31 . 1 1 7 7 THR C C 13 170 1 . 1 . . . . 7 THR C . 11059 1 32 . 1 1 7 7 THR CA C 13 59.5 1 . 1 . . . . 7 THR CA . 11059 1 33 . 1 1 7 7 THR CB C 13 72 1 . 1 . . . . 7 THR CB . 11059 1 34 . 1 1 7 7 THR CG2 C 13 19.5 1 . 1 . . . . 7 THR CG2 . 11059 1 35 . 1 1 7 7 THR N N 15 112 1 . 1 . . . . 7 THR N . 11059 1 36 . 1 1 8 8 ASP C C 13 174 2 . 1 . . . . 8 ASP C . 11059 1 37 . 1 1 8 8 ASP CA C 13 53 1.5 . 1 . . . . 8 ASP CA . 11059 1 38 . 1 1 8 8 ASP CB C 13 16 2 . 1 . . . . 8 ASP CB . 11059 1 39 . 1 1 8 8 ASP CG C 13 178 1 . 5 . . . . 8 ASP CG . 11059 1 40 . 1 1 9 9 SER C C 13 173 1.5 . 5 . . . . 9 SER C . 11059 1 41 . 1 1 9 9 SER CA C 13 56 1.5 . 5 . . . . 9 SER CA . 11059 1 42 . 1 1 9 9 SER CB C 13 66 2 . 5 . . . . 9 SER CB . 11059 1 43 . 1 1 10 10 TYR C C 13 174 2 . 1 . . . . 10 TYR C . 11059 1 44 . 1 1 10 10 TYR CA C 13 56 1.5 . 5 . . . . 10 TYR CA . 11059 1 45 . 1 1 10 10 TYR CB C 13 43 2 . 5 . . . . 10 TYR CB . 11059 1 46 . 1 1 10 10 TYR CD1 C 13 132 2 . 3 . . . . 10 TYR CD1 . 11059 1 47 . 1 1 10 10 TYR CD2 C 13 132 2 . 3 . . . . 10 TYR CD2 . 11059 1 48 . 1 1 10 10 TYR CE1 C 13 117 2 . 5 . . . . 10 TYR CE1 . 11059 1 49 . 1 1 10 10 TYR CE2 C 13 117 2 . 5 . . . . 10 TYR CE2 . 11059 1 50 . 1 1 10 10 TYR CG C 13 129 2 . 5 . . . . 10 TYR CG . 11059 1 51 . 1 1 10 10 TYR CZ C 13 158 2 . 5 . . . . 10 TYR CZ . 11059 1 52 . 1 1 10 10 TYR N N 15 122 2 . 1 . . . . 10 TYR N . 11059 1 53 . 1 1 11 11 SER C C 13 173 1.5 . 5 . . . . 11 SER C . 11059 1 54 . 1 1 11 11 SER CA C 13 56 1.5 . 5 . . . . 11 SER CA . 11059 1 55 . 1 1 11 11 SER CB C 13 66 2 . 5 . . . . 11 SER CB . 11059 1 56 . 1 1 12 12 ARG C C 13 174 2 . 1 . . . . 12 ARG C . 11059 1 57 . 1 1 12 12 ARG CA C 13 55 1.5 . 1 . . . . 12 ARG CA . 11059 1 58 . 1 1 12 12 ARG CB C 13 34 2 . 5 . . . . 12 ARG CB . 11059 1 59 . 1 1 12 12 ARG CD C 13 43.5 2 . 5 . . . . 12 ARG CD . 11059 1 60 . 1 1 12 12 ARG CG C 13 29.5 2 . 5 . . . . 12 ARG CG . 11059 1 61 . 1 1 12 12 ARG CZ C 13 160 2 . 5 . . . . 12 ARG CZ . 11059 1 62 . 1 1 12 12 ARG N N 15 122 2 . 1 . . . . 12 ARG N . 11059 1 63 . 1 1 12 12 ARG NE N 15 85 2 . 5 . . . . 12 ARG NE . 11059 1 64 . 1 1 13 13 TYR C C 13 174 2 . 1 . . . . 13 TYR C . 11059 1 65 . 1 1 13 13 TYR CA C 13 53 1.5 . 1 . . . . 13 TYR CA . 11059 1 66 . 1 1 13 13 TYR CB C 13 41 1.5 . 1 . . . . 13 TYR CB . 11059 1 67 . 1 1 13 13 TYR CD1 C 13 132 2 . 3 . . . . 13 TYR CD1 . 11059 1 68 . 1 1 13 13 TYR CD2 C 13 132 2 . 3 . . . . 13 TYR CD2 . 11059 1 69 . 1 1 13 13 TYR CE1 C 13 117 2 . 5 . . . . 13 TYR CE1 . 11059 1 70 . 1 1 13 13 TYR CE2 C 13 117 2 . 5 . . . . 13 TYR CE2 . 11059 1 71 . 1 1 13 13 TYR CG C 13 129 2 . 5 . . . . 13 TYR CG . 11059 1 72 . 1 1 13 13 TYR CZ C 13 158 2 . 5 . . . . 13 TYR CZ . 11059 1 73 . 1 1 14 14 ARG C C 13 174 2 . 1 . . . . 14 ARG C . 11059 1 74 . 1 1 14 14 ARG CA C 13 55 1.5 . 1 . . . . 14 ARG CA . 11059 1 75 . 1 1 14 14 ARG CB C 13 34 2 . 5 . . . . 14 ARG CB . 11059 1 76 . 1 1 14 14 ARG CD C 13 43.5 2 . 5 . . . . 14 ARG CD . 11059 1 77 . 1 1 14 14 ARG CG C 13 29.5 2 . 5 . . . . 14 ARG CG . 11059 1 78 . 1 1 14 14 ARG CZ C 13 160 2 . 5 . . . . 14 ARG CZ . 11059 1 79 . 1 1 14 14 ARG NE N 15 85 2 . 5 . . . . 14 ARG NE . 11059 1 80 . 1 1 15 15 LYS C C 13 174 2 . 1 . . . . 15 LYS C . 11059 1 81 . 1 1 15 15 LYS CA C 13 55 1.5 . 1 . . . . 15 LYS CA . 11059 1 82 . 1 1 15 15 LYS CB C 13 36 2 . 5 . . . . 15 LYS CB . 11059 1 83 . 1 1 15 15 LYS CD C 13 30 2 . 5 . . . . 15 LYS CD . 11059 1 84 . 1 1 15 15 LYS CE C 13 42 2 . 5 . . . . 15 LYS CE . 11059 1 85 . 1 1 15 15 LYS CG C 13 27 2 . 5 . . . . 15 LYS CG . 11059 1 86 . 1 1 15 15 LYS NZ N 15 32 2 . 5 . . . . 15 LYS NZ . 11059 1 87 . 1 1 16 16 GLN C C 13 174 2 . 1 . . . . 16 GLN C . 11059 1 88 . 1 1 16 16 GLN CA C 13 55 1.3 . 1 . . . . 16 GLN CA . 11059 1 89 . 1 1 16 16 GLN CB C 13 29 2 . 1 . . . . 16 GLN CB . 11059 1 90 . 1 1 16 16 GLN CD C 13 179 1 . 1 . . . . 16 GLN CD . 11059 1 91 . 1 1 16 16 GLN CG C 13 35 1 . 1 . . . . 16 GLN CG . 11059 1 92 . 1 1 17 17 MET C C 13 174 2 . 1 . . . . 17 MET C . 11059 1 93 . 1 1 17 17 MET CA C 13 54 1.5 . 1 . . . . 17 MET CA . 11059 1 94 . 1 1 18 18 ALA C C 13 175.6 1 . 5 . . . . 18 ALA C . 11059 1 95 . 1 1 18 18 ALA CA C 13 51 1.5 . 1 . . . . 18 ALA CA . 11059 1 96 . 1 1 18 18 ALA CB C 13 24 1.5 . 5 . . . . 18 ALA CB . 11059 1 97 . 1 1 18 18 ALA N N 15 122 1 . 1 . . . . 18 ALA N . 11059 1 98 . 1 1 19 19 VAL C C 13 175 1.7 . 1 . . . . 19 VAL C . 11059 1 99 . 1 1 19 19 VAL CA C 13 59.5 1 . 1 . . . . 19 VAL CA . 11059 1 100 . 1 1 19 19 VAL CB C 13 35 1.5 . 5 . . . . 19 VAL CB . 11059 1 101 . 1 1 19 19 VAL CG1 C 13 21 1 . 2 . . . . 19 VAL CG1 . 11059 1 102 . 1 1 19 19 VAL CG2 C 13 21 1 . 2 . . . . 19 VAL CG2 . 11059 1 103 . 1 1 19 19 VAL N N 15 120 2 . 1 . . . . 19 VAL N . 11059 1 104 . 1 1 20 20 LYS C C 13 174 2 . 1 . . . . 20 LYS C . 11059 1 105 . 1 1 20 20 LYS CA C 13 54.5 2 . 1 . . . . 20 LYS CA . 11059 1 106 . 1 1 20 20 LYS CB C 13 37 1 . 1 . . . . 20 LYS CB . 11059 1 107 . 1 1 20 20 LYS CD C 13 30 2 . 5 . . . . 20 LYS CD . 11059 1 108 . 1 1 20 20 LYS CE C 13 42 2 . 5 . . . . 20 LYS CE . 11059 1 109 . 1 1 20 20 LYS CG C 13 27 2 . 5 . . . . 20 LYS CG . 11059 1 110 . 1 1 20 20 LYS N N 15 125 2 . 1 . . . . 20 LYS N . 11059 1 111 . 1 1 20 20 LYS NZ N 15 32 2 . 5 . . . . 20 LYS NZ . 11059 1 112 . 1 1 21 21 LYS C C 13 174 2 . 1 . . . . 21 LYS C . 11059 1 113 . 1 1 21 21 LYS CA C 13 55 2 . 1 . . . . 21 LYS CA . 11059 1 114 . 1 1 21 21 LYS CB C 13 36 2 . 5 . . . . 21 LYS CB . 11059 1 115 . 1 1 21 21 LYS CD C 13 30 2 . 5 . . . . 21 LYS CD . 11059 1 116 . 1 1 21 21 LYS CE C 13 42 2 . 5 . . . . 21 LYS CE . 11059 1 117 . 1 1 21 21 LYS CG C 13 27 2 . 5 . . . . 21 LYS CG . 11059 1 118 . 1 1 21 21 LYS N N 15 125 2 . 1 . . . . 21 LYS N . 11059 1 119 . 1 1 21 21 LYS NZ N 15 32 2 . 5 . . . . 21 LYS NZ . 11059 1 120 . 1 1 22 22 TYR C C 13 174 2 . 1 . . . . 22 TYR C . 11059 1 121 . 1 1 22 22 TYR CA C 13 56 1.5 . 5 . . . . 22 TYR CA . 11059 1 122 . 1 1 22 22 TYR CB C 13 43 2 . 5 . . . . 22 TYR CB . 11059 1 123 . 1 1 22 22 TYR CD1 C 13 132 2 . 3 . . . . 22 TYR CD1 . 11059 1 124 . 1 1 22 22 TYR CD2 C 13 132 2 . 3 . . . . 22 TYR CD2 . 11059 1 125 . 1 1 22 22 TYR CE1 C 13 117 2 . 5 . . . . 22 TYR CE1 . 11059 1 126 . 1 1 22 22 TYR CE2 C 13 117 2 . 5 . . . . 22 TYR CE2 . 11059 1 127 . 1 1 22 22 TYR CG C 13 129 2 . 5 . . . . 22 TYR CG . 11059 1 128 . 1 1 22 22 TYR CZ C 13 158 2 . 5 . . . . 22 TYR CZ . 11059 1 129 . 1 1 23 23 LEU C C 13 174 2 . 1 . . . . 23 LEU C . 11059 1 130 . 1 1 23 23 LEU CA C 13 53 2 . 1 . . . . 23 LEU CA . 11059 1 131 . 1 1 23 23 LEU CB C 13 46 2 . 1 . . . . 23 LEU CB . 11059 1 132 . 1 1 23 23 LEU CG C 13 28 1 . 1 . . . . 23 LEU CG . 11059 1 133 . 1 1 24 24 ALA C C 13 175.6 1 . 5 . . . . 24 ALA C . 11059 1 134 . 1 1 24 24 ALA CA C 13 51 1.5 . 1 . . . . 24 ALA CA . 11059 1 135 . 1 1 24 24 ALA CB C 13 23 1.5 . 1 . . . . 24 ALA CB . 11059 1 136 . 1 1 24 24 ALA N N 15 122 1 . 1 . . . . 24 ALA N . 11059 1 137 . 1 1 25 25 ALA C C 13 175.6 1 . 5 . . . . 25 ALA C . 11059 1 138 . 1 1 25 25 ALA CA C 13 50 1.5 . 1 . . . . 25 ALA CA . 11059 1 139 . 1 1 25 25 ALA CB C 13 24 1.5 . 5 . . . . 25 ALA CB . 11059 1 140 . 1 1 25 25 ALA N N 15 125 1 . 1 . . . . 25 ALA N . 11059 1 141 . 1 1 26 26 VAL C C 13 175 1.7 . 1 . . . . 26 VAL C . 11059 1 142 . 1 1 26 26 VAL CA C 13 60 1 . 1 . . . . 26 VAL CA . 11059 1 143 . 1 1 26 26 VAL CB C 13 35 1.5 . 5 . . . . 26 VAL CB . 11059 1 144 . 1 1 26 26 VAL CG1 C 13 21 1 . 2 . . . . 26 VAL CG1 . 11059 1 145 . 1 1 26 26 VAL CG2 C 13 21 1 . 2 . . . . 26 VAL CG2 . 11059 1 146 . 1 1 26 26 VAL N N 15 120 2 . 1 . . . . 26 VAL N . 11059 1 147 . 1 1 27 27 LEU C C 13 181 2 . 1 . . . . 27 LEU C . 11059 1 148 . 1 1 27 27 LEU CA C 13 55 2 . 1 . . . . 27 LEU CA . 11059 1 149 . 1 1 27 27 LEU CB C 13 41 1.5 . 1 . . . . 27 LEU CB . 11059 1 150 . 1 1 27 27 LEU CG C 13 28 1 . 1 . . . . 27 LEU CG . 11059 1 151 . 1 1 27 27 LEU N N 15 125 2 . 1 . . . . 27 LEU N . 11059 1 152 . 1 1 28 28 NH2 N N 15 107 1 . 1 . . . . 27 LEU NH2 . 11059 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 6 11059 1 1 40 11059 1 1 53 11059 1 2 7 11059 1 2 41 11059 1 2 54 11059 1 3 8 11059 1 3 42 11059 1 3 55 11059 1 4 12 11059 1 4 39 11059 1 5 44 11059 1 5 121 11059 1 6 45 11059 1 6 122 11059 1 7 50 11059 1 7 71 11059 1 7 127 11059 1 8 48 11059 1 8 49 11059 1 8 69 11059 1 8 70 11059 1 8 125 11059 1 8 126 11059 1 9 51 11059 1 9 72 11059 1 9 128 11059 1 10 58 11059 1 10 75 11059 1 11 60 11059 1 11 77 11059 1 12 59 11059 1 12 76 11059 1 13 61 11059 1 13 78 11059 1 14 63 11059 1 14 79 11059 1 15 82 11059 1 15 114 11059 1 16 85 11059 1 16 109 11059 1 16 117 11059 1 17 83 11059 1 17 107 11059 1 17 115 11059 1 18 84 11059 1 18 108 11059 1 18 116 11059 1 19 86 11059 1 19 111 11059 1 19 119 11059 1 20 94 11059 1 20 133 11059 1 20 137 11059 1 21 96 11059 1 21 139 11059 1 22 100 11059 1 22 143 11059 1 stop_ save_