################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6351 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 GLY N N 15 115.4 0.1 . 1 . . . . . . . . 6351 1 2 . 1 1 1 1 GLY CA C 13 43.3 0.1 . 1 . . . . . . . . 6351 1 3 . 1 1 1 1 GLY C C 13 169.6 0.1 . 1 . . . . . . . . 6351 1 4 . 1 1 2 2 VAL N N 15 118.7 0.1 . 1 . . . . . . . . 6351 1 5 . 1 1 2 2 VAL CA C 13 60.6 0.1 . 1 . . . . . . . . 6351 1 6 . 1 1 2 2 VAL CB C 13 34.9 0.1 . 1 . . . . . . . . 6351 1 7 . 1 1 2 2 VAL CG1 C 13 20.7 0.1 . 1 . . . . . . . . 6351 1 8 . 1 1 2 2 VAL CG2 C 13 20.7 0.1 . 1 . . . . . . . . 6351 1 9 . 1 1 3 3 GLU N N 15 126.9 0.1 . 1 . . . . . . . . 6351 1 10 . 1 1 3 3 GLU CA C 13 56.1 0.1 . 1 . . . . . . . . 6351 1 11 . 1 1 3 3 GLU CB C 13 33.4 0.1 . 1 . . . . . . . . 6351 1 12 . 1 1 3 3 GLU CG C 13 35.9 0.1 . 1 . . . . . . . . 6351 1 13 . 1 1 4 4 ILE N N 15 117.3 0.1 . 1 . . . . . . . . 6351 1 14 . 1 1 4 4 ILE CA C 13 59.3 0.1 . 1 . . . . . . . . 6351 1 15 . 1 1 4 4 ILE C C 13 175.3 0.1 . 1 . . . . . . . . 6351 1 16 . 1 1 4 4 ILE CB C 13 41 0.1 . 1 . . . . . . . . 6351 1 17 . 1 1 4 4 ILE CG2 C 13 17.6 0.1 . 1 . . . . . . . . 6351 1 18 . 1 1 4 4 ILE CG1 C 13 26 0.1 . 1 . . . . . . . . 6351 1 19 . 1 1 4 4 ILE CD1 C 13 13.6 0.1 . 1 . . . . . . . . 6351 1 20 . 1 1 5 5 ASN CA C 13 52.4 0.1 . 1 . . . . . . . . 6351 1 21 . 1 1 5 5 ASN CB C 13 36.7 0.1 . 1 . . . . . . . . 6351 1 22 . 1 1 6 6 VAL N N 15 121 0.1 . 1 . . . . . . . . 6351 1 23 . 1 1 6 6 VAL CA C 13 61.5 0.1 . 1 . . . . . . . . 6351 1 24 . 1 1 6 6 VAL C C 13 174.5 0.1 . 1 . . . . . . . . 6351 1 25 . 1 1 6 6 VAL CB C 13 36.7 0.1 . 1 . . . . . . . . 6351 1 26 . 1 1 6 6 VAL CG1 C 13 21.9 0.1 . 1 . . . . . . . . 6351 1 27 . 1 1 6 6 VAL CG2 C 13 21.2 0.1 . 1 . . . . . . . . 6351 1 28 . 1 1 7 7 LYS N N 15 127.2 0.1 . 1 . . . . . . . . 6351 1 29 . 1 1 7 7 LYS CA C 13 55.9 0.1 . 1 . . . . . . . . 6351 1 30 . 1 1 7 7 LYS C C 13 174.8 0.1 . 1 . . . . . . . . 6351 1 31 . 1 1 7 7 LYS CB C 13 33.3 0.1 . 1 . . . . . . . . 6351 1 32 . 1 1 7 7 LYS CG C 13 25 0.1 . 1 . . . . . . . . 6351 1 33 . 1 1 7 7 LYS CD C 13 29.4 0.1 . 1 . . . . . . . . 6351 1 34 . 1 1 8 8 CYS N N 15 114.8 0.1 . 1 . . . . . . . . 6351 1 35 . 1 1 8 8 CYS CA C 13 54 0.1 . 1 . . . . . . . . 6351 1 36 . 1 1 8 8 CYS C C 13 172.9 0.1 . 1 . . . . . . . . 6351 1 37 . 1 1 8 8 CYS CB C 13 46.2 0.1 . 1 . . . . . . . . 6351 1 38 . 1 1 9 9 SER N N 15 111.7 0.1 . 1 . . . . . . . . 6351 1 39 . 1 1 9 9 SER CA C 13 57.7 0.1 . 1 . . . . . . . . 6351 1 40 . 1 1 9 9 SER C C 13 173.9 0.1 . 1 . . . . . . . . 6351 1 41 . 1 1 9 9 SER CB C 13 64.5 0.1 . 1 . . . . . . . . 6351 1 42 . 1 1 10 10 GLY N N 15 108.7 0.1 . 1 . . . . . . . . 6351 1 43 . 1 1 10 10 GLY CA C 13 44.5 0.1 . 1 . . . . . . . . 6351 1 44 . 1 1 10 10 GLY C C 13 173.9 0.1 . 1 . . . . . . . . 6351 1 45 . 1 1 11 11 SER N N 15 120.3 0.1 . 1 . . . . . . . . 6351 1 46 . 1 1 11 11 SER CA C 13 61.2 0.1 . 1 . . . . . . . . 6351 1 47 . 1 1 11 11 SER C C 13 173 0.1 . 1 . . . . . . . . 6351 1 48 . 1 1 11 11 SER CB C 13 64.3 0.1 . 1 . . . . . . . . 6351 1 49 . 1 1 12 12 PRO N N 15 136.5 0.1 . 1 . . . . . . . . 6351 1 50 . 1 1 12 12 PRO CA C 13 66.1 0.1 . 1 . . . . . . . . 6351 1 51 . 1 1 12 12 PRO C C 13 177.3 0.1 . 1 . . . . . . . . 6351 1 52 . 1 1 12 12 PRO CB C 13 31.2 0.1 . 1 . . . . . . . . 6351 1 53 . 1 1 12 12 PRO CG C 13 28.6 0.1 . 1 . . . . . . . . 6351 1 54 . 1 1 12 12 PRO CD C 13 51.4 0.1 . 1 . . . . . . . . 6351 1 55 . 1 1 13 13 GLN N N 15 110.9 0.1 . 1 . . . . . . . . 6351 1 56 . 1 1 13 13 GLN CA C 13 57 0.1 . 1 . . . . . . . . 6351 1 57 . 1 1 13 13 GLN CB C 13 28.8 0.1 . 1 . . . . . . . . 6351 1 58 . 1 1 13 13 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . 6351 1 59 . 1 1 13 13 GLN CD C 13 180.4 0.1 . 1 . . . . . . . . 6351 1 60 . 1 1 14 14 CYS N N 15 112.2 0.1 . 1 . . . . . . . . 6351 1 61 . 1 1 15 15 LEU N N 15 121.8 0.1 . 1 . . . . . . . . 6351 1 62 . 1 1 15 15 LEU CA C 13 58.4 0.1 . 1 . . . . . . . . 6351 1 63 . 1 1 15 15 LEU CB C 13 41.3 0.1 . 1 . . . . . . . . 6351 1 64 . 1 1 15 15 LEU CG C 13 27.1 0.1 . 1 . . . . . . . . 6351 1 65 . 1 1 15 15 LEU CD1 C 13 25.1 0.1 . 1 . . . . . . . . 6351 1 66 . 1 1 15 15 LEU CD2 C 13 22.7 0.1 . 1 . . . . . . . . 6351 1 67 . 1 1 16 16 LYS CA C 13 60.5 0.1 . 1 . . . . . . . . 6351 1 68 . 1 1 16 16 LYS CB C 13 29.3 0.1 . 1 . . . . . . . . 6351 1 69 . 1 1 16 16 LYS CG C 13 25.2 0.1 . 1 . . . . . . . . 6351 1 70 . 1 1 17 17 PRO N N 15 133.4 0.1 . 1 . . . . . . . . 6351 1 71 . 1 1 17 17 PRO CA C 13 66.3 0.1 . 1 . . . . . . . . 6351 1 72 . 1 1 17 17 PRO C C 13 176.6 0.1 . 1 . . . . . . . . 6351 1 73 . 1 1 17 17 PRO CB C 13 31.4 0.1 . 1 . . . . . . . . 6351 1 74 . 1 1 17 17 PRO CG C 13 28.4 0.1 . 1 . . . . . . . . 6351 1 75 . 1 1 17 17 PRO CD C 13 49.7 0.1 . 1 . . . . . . . . 6351 1 76 . 1 1 18 18 CYS N N 15 110.5 0.1 . 1 . . . . . . . . 6351 1 77 . 1 1 21 21 ALA N N 15 119.6 0.1 . 1 . . . . . . . . 6351 1 78 . 1 1 21 21 ALA CA C 13 51.3 0.1 . 1 . . . . . . . . 6351 1 79 . 1 1 21 21 ALA C C 13 175.6 0.1 . 1 . . . . . . . . 6351 1 80 . 1 1 21 21 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 6351 1 81 . 1 1 22 22 GLY N N 15 105.6 0.1 . 1 . . . . . . . . 6351 1 82 . 1 1 22 22 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 6351 1 83 . 1 1 22 22 GLY C C 13 174.1 0.1 . 1 . . . . . . . . 6351 1 84 . 1 1 23 23 MET N N 15 119.4 0.1 . 1 . . . . . . . . 6351 1 85 . 1 1 23 23 MET CA C 13 53.9 0.1 . 1 . . . . . . . . 6351 1 86 . 1 1 23 23 MET CB C 13 31.2 0.1 . 1 . . . . . . . . 6351 1 87 . 1 1 24 24 ARG CA C 13 52.3 0.1 . 1 . . . . . . . . 6351 1 88 . 1 1 24 24 ARG C C 13 178 0.1 . 1 . . . . . . . . 6351 1 89 . 1 1 24 24 ARG CB C 13 36.9 0.1 . 1 . . . . . . . . 6351 1 90 . 1 1 25 25 PHE N N 15 120.4 0.1 . 1 . . . . . . . . 6351 1 91 . 1 1 25 25 PHE CA C 13 54.8 0.1 . 1 . . . . . . . . 6351 1 92 . 1 1 25 25 PHE CB C 13 36.7 0.1 . 1 . . . . . . . . 6351 1 93 . 1 1 26 26 GLY N N 15 106.5 0.1 . 1 . . . . . . . . 6351 1 94 . 1 1 26 26 GLY CA C 13 45.9 0.1 . 1 . . . . . . . . 6351 1 95 . 1 1 26 26 GLY C C 13 174.5 0.1 . 1 . . . . . . . . 6351 1 96 . 1 1 27 27 LYS N N 15 118.5 0.1 . 1 . . . . . . . . 6351 1 97 . 1 1 27 27 LYS C C 13 175.1 0.1 . 1 . . . . . . . . 6351 1 98 . 1 1 27 27 LYS CB C 13 33.5 0.1 . 1 . . . . . . . . 6351 1 99 . 1 1 27 27 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 6351 1 100 . 1 1 27 27 LYS CD C 13 29.3 0.1 . 1 . . . . . . . . 6351 1 101 . 1 1 28 28 CYS CA C 13 54.2 0.1 . 1 . . . . . . . . 6351 1 102 . 1 1 28 28 CYS CB C 13 37.5 0.1 . 1 . . . . . . . . 6351 1 103 . 1 1 29 29 MET CA C 13 55 0.1 . 1 . . . . . . . . 6351 1 104 . 1 1 29 29 MET CB C 13 35.4 0.1 . 1 . . . . . . . . 6351 1 105 . 1 1 29 29 MET CG C 13 31.4 0.1 . 1 . . . . . . . . 6351 1 106 . 1 1 32 32 LYS CA C 13 54.9 0.1 . 1 . . . . . . . . 6351 1 107 . 1 1 32 32 LYS CB C 13 36.6 0.1 . 1 . . . . . . . . 6351 1 108 . 1 1 32 32 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 6351 1 109 . 1 1 32 32 LYS CD C 13 28.6 0.1 . 1 . . . . . . . . 6351 1 110 . 1 1 33 33 CYS N N 15 120 0.1 . 1 . . . . . . . . 6351 1 111 . 1 1 33 33 CYS CA C 13 55.1 0.1 . 1 . . . . . . . . 6351 1 112 . 1 1 33 33 CYS C C 13 173.5 0.1 . 1 . . . . . . . . 6351 1 113 . 1 1 33 33 CYS CB C 13 38.1 0.1 . 1 . . . . . . . . 6351 1 114 . 1 1 34 34 HIS N N 15 118.9 0.1 . 1 . . . . . . . . 6351 1 115 . 1 1 34 34 HIS CA C 13 52.2 0.1 . 1 . . . . . . . . 6351 1 116 . 1 1 35 35 CYS N N 15 116.9 0.1 . 1 . . . . . . . . 6351 1 117 . 1 1 35 35 CYS CA C 13 54.5 0.1 . 1 . . . . . . . . 6351 1 118 . 1 1 35 35 CYS CB C 13 33.4 0.1 . 1 . . . . . . . . 6351 1 119 . 1 1 36 36 THR CA C 13 60.2 0.1 . 1 . . . . . . . . 6351 1 120 . 1 1 36 36 THR C C 13 172 0.1 . 1 . . . . . . . . 6351 1 121 . 1 1 36 36 THR CB C 13 71 0.1 . 1 . . . . . . . . 6351 1 122 . 1 1 36 36 THR CG2 C 13 20.7 0.1 . 1 . . . . . . . . 6351 1 123 . 1 1 37 37 PRO CA C 13 62.8 0.1 . 1 . . . . . . . . 6351 1 124 . 1 1 37 37 PRO C C 13 176.1 0.1 . 1 . . . . . . . . 6351 1 125 . 1 1 37 37 PRO CB C 13 32.6 0.1 . 1 . . . . . . . . 6351 1 126 . 1 1 37 37 PRO CG C 13 27.5 0.1 . 1 . . . . . . . . 6351 1 127 . 1 1 37 37 PRO CD C 13 51.6 0.1 . 1 . . . . . . . . 6351 1 stop_ save_