################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 10022 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-3D-13C-13C-RFDR 1 $sample_1 isotripic 10022 1 2 2D-3D-13C-13C-DARR 1 $sample_1 isotripic 10022 1 3 2D-13C-13C-SPCz5 1 $sample_1 isotripic 10022 1 4 2D-13C-13C-INADEQUATE 1 $sample_1 isotripic 10022 1 5 2D-3D-15N-13C-RFDR 1 $sample_1 isotripic 10022 1 6 3D-15N-13C-SPECIFIC_CP 1 $sample_1 isotripic 10022 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 SER C C 13 168.4 0.3 . 1 . . . . 20 SER C . 10022 1 2 . 1 1 1 1 SER CA C 13 58.2 0.3 . 1 . . . . 20 SER CA . 10022 1 3 . 1 1 1 1 SER CB C 13 65.6 0.3 . 1 . . . . 20 SER CB . 10022 1 4 . 1 1 1 1 SER N N 15 37.2 0.5 . 1 . . . . 20 SER N . 10022 1 5 . 1 1 2 2 ASN C C 13 172.3 0.3 . 1 . . . . 21 ASN C . 10022 1 6 . 1 1 2 2 ASN CA C 13 51.7 0.3 . 1 . . . . 21 ASN CA . 10022 1 7 . 1 1 2 2 ASN CB C 13 41.3 0.3 . 1 . . . . 21 ASN CB . 10022 1 8 . 1 1 2 2 ASN CG C 13 177.3 0.3 . 1 . . . . 21 ASN CG . 10022 1 9 . 1 1 2 2 ASN N N 15 118 0.5 . 1 . . . . 21 ASN N . 10022 1 10 . 1 1 2 2 ASN ND2 N 15 119.49 0.5 . 1 . . . . 21 ASN ND2 . 10022 1 11 . 1 1 3 3 PHE C C 13 172.3 0.3 . 1 . . . . 22 PHE C . 10022 1 12 . 1 1 3 3 PHE CA C 13 55.7 0.3 . 1 . . . . 22 PHE CA . 10022 1 13 . 1 1 3 3 PHE CB C 13 40.5 0.3 . 1 . . . . 22 PHE CB . 10022 1 14 . 1 1 3 3 PHE CG C 13 137.9 0.3 . 1 . . . . 22 PHE CG . 10022 1 15 . 1 1 3 3 PHE CD1 C 13 132.6 0.3 . 1 . . . . 22 PHE CD1 . 10022 1 16 . 1 1 3 3 PHE CD2 C 13 132.6 0.3 . 1 . . . . 22 PHE CD2 . 10022 1 17 . 1 1 3 3 PHE CE1 C 13 131.47 0.3 . 1 . . . . 22 PHE CE1 . 10022 1 18 . 1 1 3 3 PHE CE2 C 13 131.47 0.3 . 1 . . . . 22 PHE CE2 . 10022 1 19 . 1 1 3 3 PHE CZ C 13 130.37 0.3 . 1 . . . . 22 PHE CZ . 10022 1 20 . 1 1 3 3 PHE N N 15 120.6 0.5 . 1 . . . . 22 PHE N . 10022 1 21 . 1 1 4 4 LEU C C 13 173.2 0.3 . 1 . . . . 23 LEU C . 10022 1 22 . 1 1 4 4 LEU CA C 13 54.2 0.3 . 1 . . . . 23 LEU CA . 10022 1 23 . 1 1 4 4 LEU CB C 13 44.4 0.3 . 1 . . . . 23 LEU CB . 10022 1 24 . 1 1 4 4 LEU CG C 13 29.1 0.3 . 1 . . . . 23 LEU CG . 10022 1 25 . 1 1 4 4 LEU CD1 C 13 24.07 0.3 . 2 . . . . 23 LEU CD1 . 10022 1 26 . 1 1 4 4 LEU CD2 C 13 23.74 0.3 . 2 . . . . 23 LEU CD2 . 10022 1 27 . 1 1 4 4 LEU N N 15 121.4 0.5 . 1 . . . . 23 LEU N . 10022 1 28 . 1 1 5 5 ASN C C 13 172.1 0.3 . 1 . . . . 24 ASN C . 10022 1 29 . 1 1 5 5 ASN CA C 13 51.8 0.3 . 1 . . . . 24 ASN CA . 10022 1 30 . 1 1 5 5 ASN CB C 13 41.9 0.3 . 1 . . . . 24 ASN CB . 10022 1 31 . 1 1 5 5 ASN CG C 13 175.3 0.3 . 1 . . . . 24 ASN CG . 10022 1 32 . 1 1 5 5 ASN N N 15 123.8 0.5 . 1 . . . . 24 ASN N . 10022 1 33 . 1 1 5 5 ASN ND2 N 15 118.72 0.5 . 1 . . . . 24 ASN ND2 . 10022 1 34 . 1 1 6 6 CYS C C 13 170.3 0.3 . 1 . . . . 25 CYS C . 10022 1 35 . 1 1 6 6 CYS CA C 13 56.3 0.3 . 1 . . . . 25 CYS CA . 10022 1 36 . 1 1 6 6 CYS CB C 13 29.7 0.3 . 1 . . . . 25 CYS CB . 10022 1 37 . 1 1 6 6 CYS N N 15 124.6 0.5 . 1 . . . . 25 CYS N . 10022 1 38 . 1 1 7 7 TYR C C 13 172.7 0.3 . 1 . . . . 26 TYR C . 10022 1 39 . 1 1 7 7 TYR CA C 13 55.7 0.3 . 1 . . . . 26 TYR CA . 10022 1 40 . 1 1 7 7 TYR CB C 13 40.7 0.3 . 1 . . . . 26 TYR CB . 10022 1 41 . 1 1 7 7 TYR CG C 13 128.2 0.3 . 1 . . . . 26 TYR CG . 10022 1 42 . 1 1 7 7 TYR CD1 C 13 133.2 0.3 . 1 . . . . 26 TYR CD1 . 10022 1 43 . 1 1 7 7 TYR CD2 C 13 133.2 0.3 . 1 . . . . 26 TYR CD2 . 10022 1 44 . 1 1 7 7 TYR CE1 C 13 118.16 0.3 . 1 . . . . 26 TYR CE1 . 10022 1 45 . 1 1 7 7 TYR CE2 C 13 118.16 0.3 . 1 . . . . 26 TYR CE2 . 10022 1 46 . 1 1 7 7 TYR CZ C 13 155.35 0.3 . 1 . . . . 26 TYR CZ . 10022 1 47 . 1 1 7 7 TYR N N 15 131.1 0.5 . 1 . . . . 26 TYR N . 10022 1 48 . 1 1 8 8 VAL C C 13 173.7 0.3 . 1 . . . . 27 VAL C . 10022 1 49 . 1 1 8 8 VAL CA C 13 59.6 0.3 . 1 . . . . 27 VAL CA . 10022 1 50 . 1 1 8 8 VAL CB C 13 34.4 0.3 . 1 . . . . 27 VAL CB . 10022 1 51 . 1 1 8 8 VAL CG1 C 13 20.5 0.3 . 1 . . . . 27 VAL CG1 . 10022 1 52 . 1 1 8 8 VAL CG2 C 13 20.5 0.3 . 1 . . . . 27 VAL CG2 . 10022 1 53 . 1 1 8 8 VAL N N 15 126.1 0.5 . 1 . . . . 27 VAL N . 10022 1 54 . 1 1 9 9 SER C C 13 175.9 0.3 . 1 . . . . 28 SER C . 10022 1 55 . 1 1 9 9 SER CA C 13 56.3 0.3 . 1 . . . . 28 SER CA . 10022 1 56 . 1 1 9 9 SER CB C 13 65.1 0.3 . 1 . . . . 28 SER CB . 10022 1 57 . 1 1 9 9 SER N N 15 117.2 0.5 . 1 . . . . 28 SER N . 10022 1 58 . 1 1 10 10 GLY C C 13 172.2 0.3 . 1 . . . . 29 GLY C . 10022 1 59 . 1 1 10 10 GLY CA C 13 45.8 0.3 . 1 . . . . 29 GLY CA . 10022 1 60 . 1 1 10 10 GLY N N 15 107.7 0.5 . 1 . . . . 29 GLY N . 10022 1 61 . 1 1 11 11 PHE C C 13 173.5 0.3 . 1 . . . . 30 PHE C . 10022 1 62 . 1 1 11 11 PHE CA C 13 55.7 0.3 . 1 . . . . 30 PHE CA . 10022 1 63 . 1 1 11 11 PHE CB C 13 38.8 0.3 . 1 . . . . 30 PHE CB . 10022 1 64 . 1 1 11 11 PHE CG C 13 139.3 0.3 . 1 . . . . 30 PHE CG . 10022 1 65 . 1 1 11 11 PHE CD1 C 13 132.3 0.3 . 1 . . . . 30 PHE CD1 . 10022 1 66 . 1 1 11 11 PHE CD2 C 13 132.3 0.3 . 1 . . . . 30 PHE CD2 . 10022 1 67 . 1 1 11 11 PHE CE1 C 13 131.48 0.3 . 1 . . . . 30 PHE CE1 . 10022 1 68 . 1 1 11 11 PHE CE2 C 13 131.48 0.3 . 1 . . . . 30 PHE CE2 . 10022 1 69 . 1 1 11 11 PHE CZ C 13 130.09 0.3 . 1 . . . . 30 PHE CZ . 10022 1 70 . 1 1 11 11 PHE N N 15 120.3 0.5 . 1 . . . . 30 PHE N . 10022 1 71 . 1 1 12 12 HIS C C 13 175.7 0.3 . 1 . . . . 31 HIS C . 10022 1 72 . 1 1 12 12 HIS CA C 13 56.3 0.3 . 1 . . . . 31 HIS CA . 10022 1 73 . 1 1 12 12 HIS CB C 13 29.2 0.3 . 1 . . . . 31 HIS CB . 10022 1 74 . 1 1 12 12 HIS CG C 13 130.6 0.3 . 1 . . . . 31 HIS CG . 10022 1 75 . 1 1 12 12 HIS CD2 C 13 122.05 0.3 . 1 . . . . 31 HIS CD2 . 10022 1 76 . 1 1 12 12 HIS CE1 C 13 135.3 0.3 . 1 . . . . 31 HIS CE1 . 10022 1 77 . 1 1 12 12 HIS N N 15 122.6 0.5 . 1 . . . . 31 HIS N . 10022 1 78 . 1 1 12 12 HIS ND1 N 15 176.6 0.5 . 4 . . . . 31 HIS ND1 . 10022 1 79 . 1 1 12 12 HIS NE2 N 15 180.4 0.5 . 4 . . . . 31 HIS NE2 . 10022 1 80 . 1 1 13 13 PRO C C 13 176.4 0.3 . 1 . . . . 32 PRO C . 10022 1 81 . 1 1 13 13 PRO CA C 13 62.4 0.3 . 1 . . . . 32 PRO CA . 10022 1 82 . 1 1 13 13 PRO CB C 13 32.4 0.3 . 1 . . . . 32 PRO CB . 10022 1 83 . 1 1 13 13 PRO CG C 13 27.1 0.3 . 1 . . . . 32 PRO CG . 10022 1 84 . 1 1 13 13 PRO CD C 13 50.1 0.3 . 1 . . . . 32 PRO CD . 10022 1 85 . 1 1 13 13 PRO N N 15 134.9 0.5 . 1 . . . . 32 PRO N . 10022 1 86 . 1 1 14 14 SER C C 13 172 0.3 . 1 . . . . 33 SER C . 10022 1 87 . 1 1 14 14 SER CA C 13 56.8 0.3 . 1 . . . . 33 SER CA . 10022 1 88 . 1 1 14 14 SER CB C 13 62.6 0.3 . 1 . . . . 33 SER CB . 10022 1 89 . 1 1 14 14 SER N N 15 118.7 0.5 . 1 . . . . 33 SER N . 10022 1 90 . 1 1 15 15 ASP C C 13 172.5 0.3 . 1 . . . . 34 ASP C . 10022 1 91 . 1 1 15 15 ASP CA C 13 51.2 0.3 . 1 . . . . 34 ASP CA . 10022 1 92 . 1 1 15 15 ASP CB C 13 42.1 0.3 . 1 . . . . 34 ASP CB . 10022 1 93 . 1 1 15 15 ASP CG C 13 175.1 0.3 . 1 . . . . 34 ASP CG . 10022 1 94 . 1 1 15 15 ASP N N 15 129.6 0.5 . 1 . . . . 34 ASP N . 10022 1 95 . 1 1 16 16 ILE C C 13 172.5 0.3 . 1 . . . . 35 ILE C . 10022 1 96 . 1 1 16 16 ILE CA C 13 59.6 0.3 . 1 . . . . 35 ILE CA . 10022 1 97 . 1 1 16 16 ILE CB C 13 41.9 0.3 . 1 . . . . 35 ILE CB . 10022 1 98 . 1 1 16 16 ILE CG1 C 13 27.1 0.3 . 4 . . . . 35 ILE CG1 . 10022 1 99 . 1 1 16 16 ILE CG2 C 13 17.4 0.3 . 4 . . . . 35 ILE CG2 . 10022 1 100 . 1 1 16 16 ILE CD1 C 13 13.5 0.3 . 1 . . . . 35 ILE CD1 . 10022 1 101 . 1 1 16 16 ILE N N 15 123.1 0.5 . 1 . . . . 35 ILE N . 10022 1 102 . 1 1 17 17 GLU C C 13 173.2 0.3 . 1 . . . . 36 GLU C . 10022 1 103 . 1 1 17 17 GLU CA C 13 53.8 0.3 . 1 . . . . 36 GLU CA . 10022 1 104 . 1 1 17 17 GLU CB C 13 31.1 0.3 . 1 . . . . 36 GLU CB . 10022 1 105 . 1 1 17 17 GLU CG C 13 32.4 0.3 . 1 . . . . 36 GLU CG . 10022 1 106 . 1 1 17 17 GLU CD C 13 180.05 0.3 . 1 . . . . 36 GLU CD . 10022 1 107 . 1 1 17 17 GLU N N 15 126.4 0.5 . 1 . . . . 36 GLU N . 10022 1 108 . 1 1 18 18 VAL C C 13 173.2 0.3 . 1 . . . . 37 VAL C . 10022 1 109 . 1 1 18 18 VAL CA C 13 60.1 0.3 . 1 . . . . 37 VAL CA . 10022 1 110 . 1 1 18 18 VAL CB C 13 33.9 0.3 . 1 . . . . 37 VAL CB . 10022 1 111 . 1 1 18 18 VAL CG1 C 13 19.9 0.3 . 1 . . . . 37 VAL CG1 . 10022 1 112 . 1 1 18 18 VAL CG2 C 13 19.9 0.3 . 1 . . . . 37 VAL CG2 . 10022 1 113 . 1 1 18 18 VAL N N 15 126.4 0.5 . 1 . . . . 37 VAL N . 10022 1 114 . 1 1 19 19 ASP C C 13 173 0.3 . 1 . . . . 38 ASP C . 10022 1 115 . 1 1 19 19 ASP CA C 13 51 0.3 . 1 . . . . 38 ASP CA . 10022 1 116 . 1 1 19 19 ASP CB C 13 39.9 0.3 . 1 . . . . 38 ASP CB . 10022 1 117 . 1 1 19 19 ASP CG C 13 175.61 0.3 . 1 . . . . 38 ASP CG . 10022 1 118 . 1 1 19 19 ASP N N 15 124.7 0.5 . 1 . . . . 38 ASP N . 10022 1 119 . 1 1 20 20 LEU C C 13 170.4 0.3 . 1 . . . . 39 LEU C . 10022 1 120 . 1 1 20 20 LEU CA C 13 53 0.3 . 1 . . . . 39 LEU CA . 10022 1 121 . 1 1 20 20 LEU CB C 13 44.6 0.3 . 1 . . . . 39 LEU CB . 10022 1 122 . 1 1 20 20 LEU CG C 13 26.9 0.3 . 1 . . . . 39 LEU CG . 10022 1 123 . 1 1 20 20 LEU CD1 C 13 24.3 0.3 . 2 . . . . 39 LEU CD1 . 10022 1 124 . 1 1 20 20 LEU CD2 C 13 23.7 0.3 . 2 . . . . 39 LEU CD2 . 10022 1 125 . 1 1 20 20 LEU N N 15 124.4 0.5 . 1 . . . . 39 LEU N . 10022 1 126 . 1 1 21 21 LEU C C 13 173.8 0.3 . 1 . . . . 40 LEU C . 10022 1 127 . 1 1 21 21 LEU CA C 13 53.5 0.3 . 1 . . . . 40 LEU CA . 10022 1 128 . 1 1 21 21 LEU CB C 13 43.1 0.3 . 1 . . . . 40 LEU CB . 10022 1 129 . 1 1 21 21 LEU CG C 13 28.6 0.3 . 1 . . . . 40 LEU CG . 10022 1 130 . 1 1 21 21 LEU CD1 C 13 24.6 0.3 . 2 . . . . 40 LEU CD1 . 10022 1 131 . 1 1 21 21 LEU CD2 C 13 23.8 0.3 . 2 . . . . 40 LEU CD2 . 10022 1 132 . 1 1 21 21 LEU N N 15 123.8 0.5 . 1 . . . . 40 LEU N . 10022 1 133 . 1 1 22 22 LYS C C 13 174.7 0.3 . 1 . . . . 41 LYS C . 10022 1 134 . 1 1 22 22 LYS CA C 13 54.3 0.3 . 1 . . . . 41 LYS CA . 10022 1 135 . 1 1 22 22 LYS CB C 13 31.3 0.3 . 1 . . . . 41 LYS CB . 10022 1 136 . 1 1 22 22 LYS CG C 13 26.9 0.3 . 1 . . . . 41 LYS CG . 10022 1 137 . 1 1 22 22 LYS CD C 13 29.4 0.3 . 1 . . . . 41 LYS CD . 10022 1 138 . 1 1 22 22 LYS CE C 13 42.35 0.3 . 1 . . . . 41 LYS CE . 10022 1 139 . 1 1 22 22 LYS N N 15 118.4 0.5 . 1 . . . . 41 LYS N . 10022 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 78 10022 1 1 79 10022 1 2 98 10022 1 2 99 10022 1 stop_ save_