################################### # 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 52054 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PEX14 237-245' _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 . _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 1H-15N HSQC' . . . 52054 1 2 '3D CBCANH' . . . 52054 1 3 '3D C(CO)NH' . . . 52054 1 4 '2D 1H-13C HSQC' . . . 52054 1 5 '2D 1H-13C HSQC aromatic' . . . 52054 1 6 '3D 15N-separated NOESY' . . . 52054 1 7 '2D 1H-1H TOCSY' . . . 52054 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 $software_1 . . 52054 1 2 $software_2 . . 52054 1 3 $software_3 . . 52054 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 1 1 LYS H H 1 8.380 0.004 . 1 . . . . . 237 LYS H . 52054 1 2 . 1 . 1 1 1 LYS HA H 1 4.251 0.003 . 1 . . . . . 237 LYS HA . 52054 1 3 . 1 . 1 1 1 LYS HB2 H 1 1.738 0.000 . 2 . . . . . 237 LYS HB2 . 52054 1 4 . 1 . 1 1 1 LYS HB3 H 1 1.691 0.010 . 2 . . . . . 237 LYS HB3 . 52054 1 5 . 1 . 1 1 1 LYS HG2 H 1 1.385 0.000 . 1 . . . . . 237 LYS HG2 . 52054 1 6 . 1 . 1 1 1 LYS HG3 H 1 1.385 0.000 . 1 . . . . . 237 LYS HG3 . 52054 1 7 . 1 . 1 1 1 LYS HD2 H 1 1.649 0.000 . 1 . . . . . 237 LYS HD2 . 52054 1 8 . 1 . 1 1 1 LYS HD3 H 1 1.649 0.000 . 1 . . . . . 237 LYS HD3 . 52054 1 9 . 1 . 1 1 1 LYS HE2 H 1 2.963 0.002 . 1 . . . . . 237 LYS HE2 . 52054 1 10 . 1 . 1 1 1 LYS HE3 H 1 2.963 0.002 . 1 . . . . . 237 LYS HE3 . 52054 1 11 . 1 . 1 1 1 LYS CA C 13 56.166 0.087 . 1 . . . . . 237 LYS CA . 52054 1 12 . 1 . 1 1 1 LYS CB C 13 32.909 0.024 . 1 . . . . . 237 LYS CB . 52054 1 13 . 1 . 1 1 1 LYS CG C 13 24.758 0.001 . 1 . . . . . 237 LYS CG . 52054 1 14 . 1 . 1 1 1 LYS CD C 13 29.012 0.000 . 1 . . . . . 237 LYS CD . 52054 1 15 . 1 . 1 1 1 LYS CE C 13 42.086 0.002 . 1 . . . . . 237 LYS CE . 52054 1 16 . 1 . 1 1 1 LYS N N 15 121.937 0.081 . 1 . . . . . 237 LYS N . 52054 1 17 . 1 . 1 2 2 ILE H H 1 8.116 0.004 . 1 . . . . . 238 ILE H . 52054 1 18 . 1 . 1 2 2 ILE HA H 1 4.391 0.000 . 1 . . . . . 238 ILE HA . 52054 1 19 . 1 . 1 2 2 ILE HB H 1 1.777 0.000 . 1 . . . . . 238 ILE HB . 52054 1 20 . 1 . 1 2 2 ILE HG12 H 1 1.413 0.000 . 2 . . . . . 238 ILE HG12 . 52054 1 21 . 1 . 1 2 2 ILE HG13 H 1 1.104 0.000 . 2 . . . . . 238 ILE HG13 . 52054 1 22 . 1 . 1 2 2 ILE HG21 H 1 0.871 0.000 . 1 . . . . . 238 ILE HG21 . 52054 1 23 . 1 . 1 2 2 ILE HG22 H 1 0.871 0.000 . 1 . . . . . 238 ILE HG22 . 52054 1 24 . 1 . 1 2 2 ILE HG23 H 1 0.871 0.000 . 1 . . . . . 238 ILE HG23 . 52054 1 25 . 1 . 1 2 2 ILE HD11 H 1 0.793 0.000 . 1 . . . . . 238 ILE HD11 . 52054 1 26 . 1 . 1 2 2 ILE HD12 H 1 0.793 0.000 . 1 . . . . . 238 ILE HD12 . 52054 1 27 . 1 . 1 2 2 ILE HD13 H 1 0.793 0.000 . 1 . . . . . 238 ILE HD13 . 52054 1 28 . 1 . 1 2 2 ILE CA C 13 58.393 0.037 . 1 . . . . . 238 ILE CA . 52054 1 29 . 1 . 1 2 2 ILE CB C 13 38.587 0.005 . 1 . . . . . 238 ILE CB . 52054 1 30 . 1 . 1 2 2 ILE CG1 C 13 26.773 0.002 . 1 . . . . . 238 ILE CG1 . 52054 1 31 . 1 . 1 2 2 ILE CG2 C 13 17.081 0.000 . 1 . . . . . 238 ILE CG2 . 52054 1 32 . 1 . 1 2 2 ILE CD1 C 13 12.593 0.000 . 1 . . . . . 238 ILE CD1 . 52054 1 33 . 1 . 1 2 2 ILE N N 15 123.862 0.028 . 1 . . . . . 238 ILE N . 52054 1 34 . 1 . 1 3 3 PRO HA H 1 4.261 0.000 . 1 . . . . . 239 PRO HA . 52054 1 35 . 1 . 1 3 3 PRO HB2 H 1 1.286 0.000 . 2 . . . . . 239 PRO HB2 . 52054 1 36 . 1 . 1 3 3 PRO HB3 H 1 1.970 0.000 . 2 . . . . . 239 PRO HB3 . 52054 1 37 . 1 . 1 3 3 PRO HG2 H 1 1.756 0.000 . 2 . . . . . 239 PRO HG2 . 52054 1 38 . 1 . 1 3 3 PRO HG3 H 1 1.955 0.002 . 2 . . . . . 239 PRO HG3 . 52054 1 39 . 1 . 1 3 3 PRO HD2 H 1 3.529 0.000 . 2 . . . . . 239 PRO HD2 . 52054 1 40 . 1 . 1 3 3 PRO HD3 H 1 3.785 0.000 . 2 . . . . . 239 PRO HD3 . 52054 1 41 . 1 . 1 3 3 PRO CA C 13 63.110 0.002 . 1 . . . . . 239 PRO CA . 52054 1 42 . 1 . 1 3 3 PRO CB C 13 31.922 0.001 . 1 . . . . . 239 PRO CB . 52054 1 43 . 1 . 1 3 3 PRO CG C 13 27.456 0.001 . 1 . . . . . 239 PRO CG . 52054 1 44 . 1 . 1 3 3 PRO CD C 13 50.876 0.039 . 1 . . . . . 239 PRO CD . 52054 1 45 . 1 . 1 4 4 SER H H 1 8.372 0.001 . 1 . . . . . 240 SER H . 52054 1 46 . 1 . 1 4 4 SER HA H 1 4.227 0.001 . 1 . . . . . 240 SER HA . 52054 1 47 . 1 . 1 4 4 SER HB2 H 1 3.870 0.009 . 2 . . . . . 240 SER HB2 . 52054 1 48 . 1 . 1 4 4 SER HB3 H 1 3.861 0.000 . 2 . . . . . 240 SER HB3 . 52054 1 49 . 1 . 1 4 4 SER CA C 13 59.289 0.075 . 1 . . . . . 240 SER CA . 52054 1 50 . 1 . 1 4 4 SER CB C 13 63.390 0.052 . 1 . . . . . 240 SER CB . 52054 1 51 . 1 . 1 4 4 SER N N 15 116.083 0.036 . 1 . . . . . 240 SER N . 52054 1 52 . 1 . 1 5 5 TRP H H 1 7.641 0.001 . 1 . . . . . 241 TRP H . 52054 1 53 . 1 . 1 5 5 TRP HA H 1 4.656 0.000 . 1 . . . . . 241 TRP HA . 52054 1 54 . 1 . 1 5 5 TRP HB2 H 1 3.364 0.002 . 2 . . . . . 241 TRP HB2 . 52054 1 55 . 1 . 1 5 5 TRP HB3 H 1 3.256 0.000 . 2 . . . . . 241 TRP HB3 . 52054 1 56 . 1 . 1 5 5 TRP HD1 H 1 7.279 0.000 . 1 . . . . . 241 TRP HD1 . 52054 1 57 . 1 . 1 5 5 TRP HE1 H 1 10.264 0.000 . 1 . . . . . 241 TRP HE1 . 52054 1 58 . 1 . 1 5 5 TRP HE3 H 1 7.576 0.006 . 1 . . . . . 241 TRP HE3 . 52054 1 59 . 1 . 1 5 5 TRP HZ2 H 1 7.499 0.000 . 1 . . . . . 241 TRP HZ2 . 52054 1 60 . 1 . 1 5 5 TRP HZ3 H 1 7.245 0.000 . 1 . . . . . 241 TRP HZ3 . 52054 1 61 . 1 . 1 5 5 TRP HH2 H 1 7.159 0.000 . 1 . . . . . 241 TRP HH2 . 52054 1 62 . 1 . 1 5 5 TRP CA C 13 56.978 0.085 . 1 . . . . . 241 TRP CA . 52054 1 63 . 1 . 1 5 5 TRP CB C 13 28.959 0.013 . 1 . . . . . 241 TRP CB . 52054 1 64 . 1 . 1 5 5 TRP CD1 C 13 127.419 0.000 . 1 . . . . . 241 TRP CD1 . 52054 1 65 . 1 . 1 5 5 TRP CE2 C 13 114.692 0.000 . 1 . . . . . 241 TRP CE2 . 52054 1 66 . 1 . 1 5 5 TRP CE3 C 13 120.955 0.000 . 1 . . . . . 241 TRP CE3 . 52054 1 67 . 1 . 1 5 5 TRP CZ2 C 13 114.692 0.000 . 1 . . . . . 241 TRP CZ2 . 52054 1 68 . 1 . 1 5 5 TRP CZ3 C 13 124.879 0.000 . 1 . . . . . 241 TRP CZ3 . 52054 1 69 . 1 . 1 5 5 TRP CH2 C 13 122.272 0.000 . 1 . . . . . 241 TRP CH2 . 52054 1 70 . 1 . 1 5 5 TRP N N 15 120.457 0.001 . 1 . . . . . 241 TRP N . 52054 1 71 . 1 . 1 5 5 TRP NE1 N 15 130.124 0.000 . 1 . . . . . 241 TRP NE1 . 52054 1 72 . 1 . 1 6 6 GLN H H 1 7.771 0.001 . 1 . . . . . 242 GLN H . 52054 1 73 . 1 . 1 6 6 GLN HA H 1 4.195 0.000 . 1 . . . . . 242 GLN HA . 52054 1 74 . 1 . 1 6 6 GLN HB2 H 1 1.853 0.000 . 2 . . . . . 242 GLN HB2 . 52054 1 75 . 1 . 1 6 6 GLN HB3 H 1 1.585 0.000 . 2 . . . . . 242 GLN HB3 . 52054 1 76 . 1 . 1 6 6 GLN HG2 H 1 1.997 0.000 . 2 . . . . . 242 GLN HG2 . 52054 1 77 . 1 . 1 6 6 GLN HG3 H 1 1.895 0.073 . 2 . . . . . 242 GLN HG3 . 52054 1 78 . 1 . 1 6 6 GLN HE21 H 1 6.751 0.007 . 1 . . . . . 242 GLN HE21 . 52054 1 79 . 1 . 1 6 6 GLN HE22 H 1 7.196 0.002 . 1 . . . . . 242 GLN HE22 . 52054 1 80 . 1 . 1 6 6 GLN CA C 13 55.504 0.064 . 1 . . . . . 242 GLN CA . 52054 1 81 . 1 . 1 6 6 GLN CB C 13 29.471 0.017 . 1 . . . . . 242 GLN CB . 52054 1 82 . 1 . 1 6 6 GLN CG C 13 33.618 0.001 . 1 . . . . . 242 GLN CG . 52054 1 83 . 1 . 1 6 6 GLN N N 15 121.589 0.103 . 1 . . . . . 242 GLN N . 52054 1 84 . 1 . 1 6 6 GLN NE2 N 15 111.488 0.021 . 1 . . . . . 242 GLN NE2 . 52054 1 85 . 1 . 1 7 7 ILE H H 1 7.879 0.001 . 1 . . . . . 243 ILE H . 52054 1 86 . 1 . 1 7 7 ILE HA H 1 4.264 0.000 . 1 . . . . . 243 ILE HA . 52054 1 87 . 1 . 1 7 7 ILE HB H 1 1.812 0.000 . 1 . . . . . 243 ILE HB . 52054 1 88 . 1 . 1 7 7 ILE HG12 H 1 1.486 0.000 . 2 . . . . . 243 ILE HG12 . 52054 1 89 . 1 . 1 7 7 ILE HG13 H 1 1.115 0.000 . 2 . . . . . 243 ILE HG13 . 52054 1 90 . 1 . 1 7 7 ILE HG21 H 1 0.926 0.000 . 1 . . . . . 243 ILE HG21 . 52054 1 91 . 1 . 1 7 7 ILE HG22 H 1 0.926 0.000 . 1 . . . . . 243 ILE HG22 . 52054 1 92 . 1 . 1 7 7 ILE HG23 H 1 0.926 0.000 . 1 . . . . . 243 ILE HG23 . 52054 1 93 . 1 . 1 7 7 ILE HD11 H 1 0.847 0.000 . 1 . . . . . 243 ILE HD11 . 52054 1 94 . 1 . 1 7 7 ILE HD12 H 1 0.847 0.000 . 1 . . . . . 243 ILE HD12 . 52054 1 95 . 1 . 1 7 7 ILE HD13 H 1 0.847 0.000 . 1 . . . . . 243 ILE HD13 . 52054 1 96 . 1 . 1 7 7 ILE CA C 13 59.035 0.162 . 1 . . . . . 243 ILE CA . 52054 1 97 . 1 . 1 7 7 ILE CB C 13 38.475 0.013 . 1 . . . . . 243 ILE CB . 52054 1 98 . 1 . 1 7 7 ILE CG1 C 13 27.183 0.007 . 1 . . . . . 243 ILE CG1 . 52054 1 99 . 1 . 1 7 7 ILE CG2 C 13 16.978 0.000 . 1 . . . . . 243 ILE CG2 . 52054 1 100 . 1 . 1 7 7 ILE CD1 C 13 12.796 0.000 . 1 . . . . . 243 ILE CD1 . 52054 1 101 . 1 . 1 7 7 ILE N N 15 123.830 0.018 . 1 . . . . . 243 ILE N . 52054 1 102 . 1 . 1 8 8 PRO HA H 1 4.394 0.003 . 1 . . . . . 244 PRO HA . 52054 1 103 . 1 . 1 8 8 PRO HB2 H 1 2.245 0.015 . 2 . . . . . 244 PRO HB2 . 52054 1 104 . 1 . 1 8 8 PRO HB3 H 1 1.849 0.002 . 2 . . . . . 244 PRO HB3 . 52054 1 105 . 1 . 1 8 8 PRO HG2 H 1 1.996 0.000 . 1 . . . . . 244 PRO HG2 . 52054 1 106 . 1 . 1 8 8 PRO HG3 H 1 1.996 0.000 . 1 . . . . . 244 PRO HG3 . 52054 1 107 . 1 . 1 8 8 PRO HD2 H 1 3.867 0.001 . 2 . . . . . 244 PRO HD2 . 52054 1 108 . 1 . 1 8 8 PRO HD3 H 1 3.666 0.003 . 2 . . . . . 244 PRO HD3 . 52054 1 109 . 1 . 1 8 8 PRO CA C 13 63.226 0.034 . 1 . . . . . 244 PRO CA . 52054 1 110 . 1 . 1 8 8 PRO CB C 13 32.079 0.000 . 1 . . . . . 244 PRO CB . 52054 1 111 . 1 . 1 8 8 PRO CG C 13 27.269 0.000 . 1 . . . . . 244 PRO CG . 52054 1 112 . 1 . 1 8 8 PRO CD C 13 51.151 0.001 . 1 . . . . . 244 PRO CD . 52054 1 113 . 1 . 1 9 9 VAL H H 1 8.169 0.003 . 1 . . . . . 245 VAL H . 52054 1 114 . 1 . 1 9 9 VAL HA H 1 4.029 0.006 . 1 . . . . . 245 VAL HA . 52054 1 115 . 1 . 1 9 9 VAL HB H 1 2.011 0.000 . 1 . . . . . 245 VAL HB . 52054 1 116 . 1 . 1 9 9 VAL HG11 H 1 0.936 0.000 . 2 . . . . . 245 VAL HG11 . 52054 1 117 . 1 . 1 9 9 VAL HG12 H 1 0.936 0.000 . 2 . . . . . 245 VAL HG12 . 52054 1 118 . 1 . 1 9 9 VAL HG13 H 1 0.936 0.000 . 2 . . . . . 245 VAL HG13 . 52054 1 119 . 1 . 1 9 9 VAL HG21 H 1 0.916 0.000 . 2 . . . . . 245 VAL HG21 . 52054 1 120 . 1 . 1 9 9 VAL HG22 H 1 0.916 0.000 . 2 . . . . . 245 VAL HG22 . 52054 1 121 . 1 . 1 9 9 VAL HG23 H 1 0.916 0.000 . 2 . . . . . 245 VAL HG23 . 52054 1 122 . 1 . 1 9 9 VAL CA C 13 62.211 0.015 . 1 . . . . . 245 VAL CA . 52054 1 123 . 1 . 1 9 9 VAL CB C 13 32.977 0.120 . 1 . . . . . 245 VAL CB . 52054 1 124 . 1 . 1 9 9 VAL CG1 C 13 20.619 0.000 . 2 . . . . . 245 VAL CG1 . 52054 1 125 . 1 . 1 9 9 VAL CG2 C 13 21.063 0.001 . 2 . . . . . 245 VAL CG2 . 52054 1 126 . 1 . 1 9 9 VAL N N 15 120.900 0.086 . 1 . . . . . 245 VAL N . 52054 1 stop_ save_