################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36715 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 DARR' 1 $sample_1 isotropic 36715 1 2 '2D DARR' 2 $sample_2 isotropic 36715 1 3 '2D DARR' 3 $sample_3 isotropic 36715 1 4 '2D DARR' 4 $sample_4 isotropic 36715 1 5 '2D DARR' 5 $sample_5 isotropic 36715 1 6 '2D TEDOR' 6 $sample_6 isotropic 36715 1 7 '2D NCA' 1 $sample_1 isotropic 36715 1 8 '3D NCACX' 1 $sample_1 isotropic 36715 1 9 '3D NCOCX' 1 $sample_1 isotropic 36715 1 10 '3D NCACX' 1 $sample_1 isotropic 36715 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 LYS C C 13 173.7 0.2 . 1 . . . . A 2 LYS C . 36715 1 2 . 1 . 1 2 2 LYS CA C 13 57.4 0.2 . 1 . . . . A 2 LYS CA . 36715 1 3 . 1 . 1 2 2 LYS CB C 13 36.2 0.2 . 1 . . . . A 2 LYS CB . 36715 1 4 . 1 . 1 2 2 LYS CG C 13 25.9 0.2 . 1 . . . . A 2 LYS CG . 36715 1 5 . 1 . 1 2 2 LYS N N 15 128.9 0.5 . 1 . . . . A 2 LYS N . 36715 1 6 . 1 . 1 3 3 LEU C C 13 175.9 0.2 . 1 . . . . A 3 LEU C . 36715 1 7 . 1 . 1 3 3 LEU CA C 13 55.0 0.2 . 1 . . . . A 3 LEU CA . 36715 1 8 . 1 . 1 3 3 LEU CB C 13 46.6 0.2 . 1 . . . . A 3 LEU CB . 36715 1 9 . 1 . 1 3 3 LEU CD1 C 13 27.8 0.2 . . . . . . A 3 LEU CD1 . 36715 1 10 . 1 . 1 3 3 LEU CD2 C 13 23.5 0.2 . . . . . . A 3 LEU CD2 . 36715 1 11 . 1 . 1 3 3 LEU CG C 13 31.6 0.2 . 1 . . . . A 3 LEU CG . 36715 1 12 . 1 . 1 3 3 LEU N N 15 129.4 0.5 . 1 . . . . A 3 LEU N . 36715 1 13 . 1 . 1 4 4 VAL C C 13 172.7 0.2 . 1 . . . . A 4 VAL C . 36715 1 14 . 1 . 1 4 4 VAL CA C 13 60.2 0.2 . 1 . . . . A 4 VAL CA . 36715 1 15 . 1 . 1 4 4 VAL CB C 13 36.2 0.2 . 1 . . . . A 4 VAL CB . 36715 1 16 . 1 . 1 4 4 VAL CG1 C 13 21.3 0.2 . 2 . . . . A 4 VAL CG1 . 36715 1 17 . 1 . 1 4 4 VAL CG2 C 13 21.3 0.2 . 2 . . . . A 4 VAL CG2 . 36715 1 18 . 1 . 1 4 4 VAL N N 15 119.6 0.5 . 1 . . . . A 4 VAL N . 36715 1 19 . 1 . 1 5 5 PHE C C 13 173.3 0.2 . 1 . . . . A 5 PHE C . 36715 1 20 . 1 . 1 5 5 PHE CA C 13 57.0 0.2 . 1 . . . . A 5 PHE CA . 36715 1 21 . 1 . 1 5 5 PHE CB C 13 43.2 0.2 . 1 . . . . A 5 PHE CB . 36715 1 22 . 1 . 1 5 5 PHE N N 15 130.9 0.5 . 1 . . . . A 5 PHE N . 36715 1 23 . 1 . 1 6 6 PHE C C 13 173.1 0.2 . 1 . . . . A 6 PHE C . 36715 1 24 . 1 . 1 6 6 PHE CA C 13 57.2 0.2 . 1 . . . . A 6 PHE CA . 36715 1 25 . 1 . 1 6 6 PHE CB C 13 43.0 0.2 . 1 . . . . A 6 PHE CB . 36715 1 26 . 1 . 1 6 6 PHE N N 15 131.4 0.5 . 1 . . . . A 6 PHE N . 36715 1 27 . 1 . 1 7 7 ALA C C 13 176.8 0.2 . 1 . . . . A 7 ALA C . 36715 1 28 . 1 . 1 7 7 ALA CA C 13 49.6 0.2 . 1 . . . . A 7 ALA CA . 36715 1 29 . 1 . 1 7 7 ALA CB C 13 22.7 0.2 . 1 . . . . A 7 ALA CB . 36715 1 30 . 1 . 1 7 7 ALA N N 15 124.2 0.5 . 1 . . . . A 7 ALA N . 36715 1 31 . 1 . 1 8 8 GLU C C 13 176.2 0.2 . 1 . . . . A 8 GLU C . 36715 1 32 . 1 . 1 8 8 GLU CA C 13 54.5 0.2 . 1 . . . . A 8 GLU CA . 36715 1 33 . 1 . 1 8 8 GLU CB C 13 27.0 0.2 . 1 . . . . A 8 GLU CB . 36715 1 34 . 1 . 1 8 8 GLU CD C 13 182.3 0.2 . 1 . . . . A 8 GLU CD . 36715 1 35 . 1 . 1 8 8 GLU CG C 13 36.3 0.2 . 1 . . . . A 8 GLU CG . 36715 1 36 . 1 . 1 8 8 GLU N N 15 118.3 0.5 . 1 . . . . A 8 GLU N . 36715 1 37 . 1 . 1 9 9 ASP C C 13 177.7 0.2 . 1 . . . . A 9 ASP C . 36715 1 38 . 1 . 1 9 9 ASP CA C 13 55.5 0.2 . 1 . . . . A 9 ASP CA . 36715 1 39 . 1 . 1 9 9 ASP CB C 13 40.3 0.2 . 1 . . . . A 9 ASP CB . 36715 1 40 . 1 . 1 9 9 ASP CG C 13 179.5 0.2 . 1 . . . . A 9 ASP CG . 36715 1 41 . 1 . 1 9 9 ASP N N 15 124.7 0.5 . 1 . . . . A 9 ASP N . 36715 1 42 . 1 . 1 10 10 VAL C C 13 174.7 0.2 . 1 . . . . A 10 VAL C . 36715 1 43 . 1 . 1 10 10 VAL CA C 13 60.2 0.2 . 1 . . . . A 10 VAL CA . 36715 1 44 . 1 . 1 10 10 VAL CB C 13 33.0 0.2 . 1 . . . . A 10 VAL CB . 36715 1 45 . 1 . 1 10 10 VAL CG1 C 13 23.0 0.2 . . . . . . A 10 VAL CG1 . 36715 1 46 . 1 . 1 10 10 VAL CG2 C 13 20.1 0.2 . . . . . . A 10 VAL CG2 . 36715 1 47 . 1 . 1 10 10 VAL N N 15 128.1 0.5 . 1 . . . . A 10 VAL N . 36715 1 48 . 1 . 1 11 11 GLY C C 13 173.6 0.2 . 1 . . . . A 11 GLY C . 36715 1 49 . 1 . 1 11 11 GLY CA C 13 45.7 0.2 . 1 . . . . A 11 GLY CA . 36715 1 50 . 1 . 1 11 11 GLY N N 15 113.1 0.5 . 1 . . . . A 11 GLY N . 36715 1 51 . 1 . 1 12 12 SER C C 13 173.9 0.2 . 1 . . . . A 12 SER C . 36715 1 52 . 1 . 1 12 12 SER CA C 13 59.2 0.2 . 1 . . . . A 12 SER CA . 36715 1 53 . 1 . 1 12 12 SER CB C 13 60.8 0.2 . 1 . . . . A 12 SER CB . 36715 1 54 . 1 . 1 12 12 SER N N 15 108.6 0.5 . 1 . . . . A 12 SER N . 36715 1 55 . 1 . 1 13 13 ASN C C 13 175.0 0.2 . 1 . . . . A 13 ASN C . 36715 1 56 . 1 . 1 13 13 ASN CA C 13 53.6 0.2 . 1 . . . . A 13 ASN CA . 36715 1 57 . 1 . 1 13 13 ASN CB C 13 40.4 0.2 . 1 . . . . A 13 ASN CB . 36715 1 58 . 1 . 1 13 13 ASN CG C 13 176.5 0.2 . 1 . . . . A 13 ASN CG . 36715 1 59 . 1 . 1 13 13 ASN N N 15 118.4 0.5 . 1 . . . . A 13 ASN N . 36715 1 60 . 1 . 1 14 14 LYS C C 13 176.7 0.2 . 1 . . . . A 14 LYS C . 36715 1 61 . 1 . 1 14 14 LYS CA C 13 54.4 0.2 . 1 . . . . A 14 LYS CA . 36715 1 62 . 1 . 1 14 14 LYS CB C 13 35.4 0.2 . 1 . . . . A 14 LYS CB . 36715 1 63 . 1 . 1 14 14 LYS CD C 13 30.3 0.2 . 1 . . . . A 14 LYS CD . 36715 1 64 . 1 . 1 14 14 LYS CE C 13 42.2 0.2 . 1 . . . . A 14 LYS CE . 36715 1 65 . 1 . 1 14 14 LYS CG C 13 25.4 0.2 . 1 . . . . A 14 LYS CG . 36715 1 66 . 1 . 1 14 14 LYS N N 15 123.0 0.5 . 1 . . . . A 14 LYS N . 36715 1 67 . 1 . 1 15 15 GLY C C 13 172.5 0.2 . 1 . . . . A 15 GLY C . 36715 1 68 . 1 . 1 15 15 GLY CA C 13 47.7 0.2 . 1 . . . . A 15 GLY CA . 36715 1 69 . 1 . 1 15 15 GLY N N 15 118.7 0.5 . 1 . . . . A 15 GLY N . 36715 1 70 . 1 . 1 16 16 ALA C C 13 175.3 0.2 . 1 . . . . A 16 ALA C . 36715 1 71 . 1 . 1 16 16 ALA CA C 13 49.9 0.2 . 1 . . . . A 16 ALA CA . 36715 1 72 . 1 . 1 16 16 ALA CB C 13 22.5 0.2 . 1 . . . . A 16 ALA CB . 36715 1 73 . 1 . 1 16 16 ALA N N 15 121.2 0.5 . 1 . . . . A 16 ALA N . 36715 1 74 . 1 . 1 17 17 ILE C C 13 174.6 0.2 . 1 . . . . A 17 ILE C . 36715 1 75 . 1 . 1 17 17 ILE CA C 13 60.0 0.2 . 1 . . . . A 17 ILE CA . 36715 1 76 . 1 . 1 17 17 ILE CB C 13 40.6 0.2 . 1 . . . . A 17 ILE CB . 36715 1 77 . 1 . 1 17 17 ILE CD1 C 13 13.5 0.2 . 1 . . . . A 17 ILE CD1 . 36715 1 78 . 1 . 1 17 17 ILE CG1 C 13 27.1 0.2 . 1 . . . . A 17 ILE CG1 . 36715 1 79 . 1 . 1 17 17 ILE CG2 C 13 17.8 0.2 . 1 . . . . A 17 ILE CG2 . 36715 1 80 . 1 . 1 17 17 ILE N N 15 121.5 0.5 . 1 . . . . A 17 ILE N . 36715 1 81 . 1 . 1 18 18 ILE C C 13 175.3 0.2 . 1 . . . . A 18 ILE C . 36715 1 82 . 1 . 1 18 18 ILE CA C 13 58.4 0.2 . 1 . . . . A 18 ILE CA . 36715 1 83 . 1 . 1 18 18 ILE CB C 13 41.7 0.2 . 1 . . . . A 18 ILE CB . 36715 1 84 . 1 . 1 18 18 ILE CD1 C 13 14.6 0.2 . 1 . . . . A 18 ILE CD1 . 36715 1 85 . 1 . 1 18 18 ILE CG1 C 13 27.5 0.2 . 1 . . . . A 18 ILE CG1 . 36715 1 86 . 1 . 1 18 18 ILE CG2 C 13 17.4 0.2 . 1 . . . . A 18 ILE CG2 . 36715 1 87 . 1 . 1 18 18 ILE N N 15 128.1 0.5 . 1 . . . . A 18 ILE N . 36715 1 88 . 1 . 1 19 19 GLY C C 13 173.2 0.2 . 1 . . . . A 19 GLY C . 36715 1 89 . 1 . 1 19 19 GLY CA C 13 48.4 0.2 . 1 . . . . A 19 GLY CA . 36715 1 90 . 1 . 1 19 19 GLY N N 15 116.9 0.5 . 1 . . . . A 19 GLY N . 36715 1 91 . 1 . 1 20 20 LEU C C 13 174.8 0.2 . 1 . . . . A 20 LEU C . 36715 1 92 . 1 . 1 20 20 LEU CA C 13 54.5 0.2 . 1 . . . . A 20 LEU CA . 36715 1 93 . 1 . 1 20 20 LEU CB C 13 42.4 0.2 . 1 . . . . A 20 LEU CB . 36715 1 94 . 1 . 1 20 20 LEU CD1 C 13 23.4 0.2 . 2 . . . . A 20 LEU CD1 . 36715 1 95 . 1 . 1 20 20 LEU CD2 C 13 23.4 0.2 . 2 . . . . A 20 LEU CD2 . 36715 1 96 . 1 . 1 20 20 LEU CG C 13 28.9 0.2 . 1 . . . . A 20 LEU CG . 36715 1 97 . 1 . 1 20 20 LEU N N 15 123.9 0.5 . 1 . . . . A 20 LEU N . 36715 1 98 . 1 . 1 21 21 MET C C 13 173.7 0.2 . 1 . . . . A 21 MET C . 36715 1 99 . 1 . 1 21 21 MET CA C 13 54.0 0.2 . 1 . . . . A 21 MET CA . 36715 1 100 . 1 . 1 21 21 MET CB C 13 38.7 0.2 . 1 . . . . A 21 MET CB . 36715 1 101 . 1 . 1 21 21 MET CE C 13 17.5 0.2 . 1 . . . . A 21 MET CE . 36715 1 102 . 1 . 1 21 21 MET CG C 13 30.8 0.2 . 1 . . . . A 21 MET CG . 36715 1 103 . 1 . 1 21 21 MET N N 15 125.9 0.5 . 1 . . . . A 21 MET N . 36715 1 104 . 1 . 1 22 22 VAL C C 13 176.0 0.2 . 1 . . . . A 22 VAL C . 36715 1 105 . 1 . 1 22 22 VAL CA C 13 59.1 0.2 . 1 . . . . A 22 VAL CA . 36715 1 106 . 1 . 1 22 22 VAL CB C 13 35.0 0.2 . 1 . . . . A 22 VAL CB . 36715 1 107 . 1 . 1 22 22 VAL CG1 C 13 19.5 0.2 . 2 . . . . A 22 VAL CG1 . 36715 1 108 . 1 . 1 22 22 VAL CG2 C 13 19.5 0.2 . 2 . . . . A 22 VAL CG2 . 36715 1 109 . 1 . 1 22 22 VAL N N 15 122.9 0.5 . 1 . . . . A 22 VAL N . 36715 1 110 . 1 . 1 23 23 GLY C C 13 173.1 0.2 . 1 . . . . A 23 GLY C . 36715 1 111 . 1 . 1 23 23 GLY CA C 13 48.7 0.2 . 1 . . . . A 23 GLY CA . 36715 1 112 . 1 . 1 23 23 GLY N N 15 115.9 0.5 . 1 . . . . A 23 GLY N . 36715 1 113 . 1 . 1 24 24 GLY C C 13 171.4 0.2 . 1 . . . . A 24 GLY C . 36715 1 114 . 1 . 1 24 24 GLY CA C 13 43.9 0.2 . 1 . . . . A 24 GLY CA . 36715 1 115 . 1 . 1 24 24 GLY N N 15 108.0 0.5 . 1 . . . . A 24 GLY N . 36715 1 116 . 1 . 1 25 25 VAL C C 13 173.9 0.2 . 1 . . . . A 25 VAL C . 36715 1 117 . 1 . 1 25 25 VAL CA C 13 61.0 0.2 . 1 . . . . A 25 VAL CA . 36715 1 118 . 1 . 1 25 25 VAL CB C 13 34.5 0.2 . 1 . . . . A 25 VAL CB . 36715 1 119 . 1 . 1 25 25 VAL CG1 C 13 20.7 0.2 . . . . . . A 25 VAL CG1 . 36715 1 120 . 1 . 1 25 25 VAL CG2 C 13 19.6 0.2 . . . . . . A 25 VAL CG2 . 36715 1 121 . 1 . 1 25 25 VAL N N 15 108.0 0.5 . 1 . . . . A 25 VAL N . 36715 1 122 . 1 . 1 26 26 VAL C C 13 180.3 0.2 . 1 . . . . A 26 VAL C . 36715 1 123 . 1 . 1 26 26 VAL CA C 13 61.5 0.2 . 1 . . . . A 26 VAL CA . 36715 1 124 . 1 . 1 26 26 VAL CB C 13 34.7 0.2 . 1 . . . . A 26 VAL CB . 36715 1 125 . 1 . 1 26 26 VAL CG1 C 13 23.5 0.2 . 2 . . . . A 26 VAL CG1 . 36715 1 126 . 1 . 1 26 26 VAL CG2 C 13 23.5 0.2 . 2 . . . . A 26 VAL CG2 . 36715 1 127 . 1 . 1 26 26 VAL N N 15 132.8 0.5 . 1 . . . . A 26 VAL N . 36715 1 stop_ save_