################################### # 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 25971 _Assigned_chem_shift_list.ID 1 _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 $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 1H-15N HSQC' . . . 25971 1 2 '2D 1H-13C HSQC' . . . 25971 1 3 '2D 1H-1H TOCSY' . . . 25971 1 4 '2D 1H-1H NOESY' . . . 25971 1 5 '2D 1H-1H NOESY' . . . 25971 1 6 '2D 1H-13C HSQC' . . . 25971 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 TRP HA H 1 4.148 0.02 . 1 . . . A 1 TRP HA . 25971 1 2 . 1 1 1 1 TRP HB2 H 1 3.286 0.02 . 2 . . . A 1 TRP HB2 . 25971 1 3 . 1 1 1 1 TRP HB3 H 1 3.286 0.02 . 2 . . . A 1 TRP HB3 . 25971 1 4 . 1 1 1 1 TRP HD1 H 1 7.217 0.02 . 1 . . . A 1 TRP HD1 . 25971 1 5 . 1 1 1 1 TRP HE1 H 1 10.118 0.02 . 1 . . . A 1 TRP HE1 . 25971 1 6 . 1 1 1 1 TRP HE3 H 1 7.411 0.02 . 1 . . . A 1 TRP HE3 . 25971 1 7 . 1 1 1 1 TRP HZ2 H 1 7.418 0.02 . 1 . . . A 1 TRP HZ2 . 25971 1 8 . 1 1 1 1 TRP HZ3 H 1 7.042 0.02 . 1 . . . A 1 TRP HZ3 . 25971 1 9 . 1 1 1 1 TRP HH2 H 1 7.180 0.02 . 1 . . . A 1 TRP HH2 . 25971 1 10 . 1 1 1 1 TRP CA C 13 56.768 0.3 . 1 . . . A 1 TRP CA . 25971 1 11 . 1 1 1 1 TRP CB C 13 29.626 0.3 . 1 . . . A 1 TRP CB . 25971 1 12 . 1 1 1 1 TRP CD1 C 13 128.073 0.3 . 1 . . . A 1 TRP CD1 . 25971 1 13 . 1 1 1 1 TRP CE3 C 13 120.477 0.3 . 1 . . . A 1 TRP CE3 . 25971 1 14 . 1 1 1 1 TRP CZ2 C 13 114.678 0.3 . 1 . . . A 1 TRP CZ2 . 25971 1 15 . 1 1 1 1 TRP CZ3 C 13 122.107 0.3 . 1 . . . A 1 TRP CZ3 . 25971 1 16 . 1 1 1 1 TRP CH2 C 13 124.708 0.3 . 1 . . . A 1 TRP CH2 . 25971 1 17 . 1 1 1 1 TRP NE1 N 15 130.607 0.2 . 1 . . . A 1 TRP NE1 . 25971 1 18 . 1 1 2 2 CYS H H 1 8.107 0.02 . 1 . . . A 2 CYS H . 25971 1 19 . 1 1 2 2 CYS HA H 1 4.595 0.02 . 1 . . . A 2 CYS HA . 25971 1 20 . 1 1 2 2 CYS HB2 H 1 2.470 0.02 . 2 . . . A 2 CYS HB2 . 25971 1 21 . 1 1 2 2 CYS HB3 H 1 2.695 0.02 . 2 . . . A 2 CYS HB3 . 25971 1 22 . 1 1 2 2 CYS CA C 13 53.107 0.3 . 1 . . . A 2 CYS CA . 25971 1 23 . 1 1 2 2 CYS CB C 13 40.932 0.3 . 1 . . . A 2 CYS CB . 25971 1 24 . 1 1 2 2 CYS N N 15 121.932 0.2 . 1 . . . A 2 CYS N . 25971 1 25 . 1 1 3 3 ALA H H 1 8.281 0.02 . 1 . . . A 3 ALA H . 25971 1 26 . 1 1 3 3 ALA HA H 1 3.913 0.02 . 1 . . . A 3 ALA HA . 25971 1 27 . 1 1 3 3 ALA HB1 H 1 1.370 0.02 . 1 . . . A 3 ALA HB1 . 25971 1 28 . 1 1 3 3 ALA HB2 H 1 1.370 0.02 . 1 . . . A 3 ALA HB2 . 25971 1 29 . 1 1 3 3 ALA HB3 H 1 1.370 0.02 . 1 . . . A 3 ALA HB3 . 25971 1 30 . 1 1 3 3 ALA CA C 13 52.174 0.3 . 1 . . . A 3 ALA CA . 25971 1 31 . 1 1 3 3 ALA CB C 13 19.322 0.3 . 1 . . . A 3 ALA CB . 25971 1 32 . 1 1 3 3 ALA N N 15 126.160 0.2 . 1 . . . A 3 ALA N . 25971 1 33 . 1 1 4 4 SER H H 1 8.292 0.02 . 1 . . . A 4 SER H . 25971 1 34 . 1 1 4 4 SER HA H 1 4.068 0.02 . 1 . . . A 4 SER HA . 25971 1 35 . 1 1 4 4 SER HB2 H 1 3.794 0.02 . 2 . . . A 4 SER HB2 . 25971 1 36 . 1 1 4 4 SER HB3 H 1 3.794 0.02 . 2 . . . A 4 SER HB3 . 25971 1 37 . 1 1 4 4 SER CA C 13 60.061 0.3 . 1 . . . A 4 SER CA . 25971 1 38 . 1 1 4 4 SER CB C 13 62.898 0.3 . 1 . . . A 4 SER CB . 25971 1 39 . 1 1 4 4 SER N N 15 114.350 0.2 . 1 . . . A 4 SER N . 25971 1 40 . 1 1 5 5 GLY H H 1 8.618 0.02 . 1 . . . A 5 GLY H . 25971 1 41 . 1 1 5 5 GLY HA2 H 1 3.714 0.02 . 2 . . . A 5 GLY HA2 . 25971 1 42 . 1 1 5 5 GLY HA3 H 1 4.087 0.02 . 2 . . . A 5 GLY HA3 . 25971 1 43 . 1 1 5 5 GLY CA C 13 45.201 0.3 . 1 . . . A 5 GLY CA . 25971 1 44 . 1 1 5 5 GLY N N 15 112.193 0.2 . 1 . . . A 5 GLY N . 25971 1 45 . 1 1 6 6 CYS H H 1 7.941 0.02 . 1 . . . A 6 CYS H . 25971 1 46 . 1 1 6 6 CYS HA H 1 4.998 0.02 . 1 . . . A 6 CYS HA . 25971 1 47 . 1 1 6 6 CYS HB2 H 1 2.545 0.02 . 2 . . . A 6 CYS HB2 . 25971 1 48 . 1 1 6 6 CYS HB3 H 1 3.415 0.02 . 2 . . . A 6 CYS HB3 . 25971 1 49 . 1 1 6 6 CYS CA C 13 55.916 0.3 . 1 . . . A 6 CYS CA . 25971 1 50 . 1 1 6 6 CYS CB C 13 47.041 0.3 . 1 . . . A 6 CYS CB . 25971 1 51 . 1 1 6 6 CYS N N 15 118.252 0.2 . 1 . . . A 6 CYS N . 25971 1 52 . 1 1 7 7 ARG H H 1 8.626 0.02 . 1 . . . A 7 ARG H . 25971 1 53 . 1 1 7 7 ARG HA H 1 4.461 0.02 . 1 . . . A 7 ARG HA . 25971 1 54 . 1 1 7 7 ARG HB2 H 1 1.647 0.02 . 2 . . . A 7 ARG HB2 . 25971 1 55 . 1 1 7 7 ARG HB3 H 1 1.752 0.02 . 2 . . . A 7 ARG HB3 . 25971 1 56 . 1 1 7 7 ARG HG2 H 1 1.522 0.02 . 1 . . . A 7 ARG HG2 . 25971 1 57 . 1 1 7 7 ARG HG3 H 1 1.522 0.02 . 1 . . . A 7 ARG HG3 . 25971 1 58 . 1 1 7 7 ARG HD2 H 1 3.093 0.02 . 1 . . . A 7 ARG HD2 . 25971 1 59 . 1 1 7 7 ARG HD3 H 1 3.093 0.02 . 1 . . . A 7 ARG HD3 . 25971 1 60 . 1 1 7 7 ARG HE H 1 7.054 0.02 . 1 . . . A 7 ARG HE . 25971 1 61 . 1 1 7 7 ARG CA C 13 55.039 0.3 . 1 . . . A 7 ARG CA . 25971 1 62 . 1 1 7 7 ARG CB C 13 32.252 0.3 . 1 . . . A 7 ARG CB . 25971 1 63 . 1 1 7 7 ARG CG C 13 26.884 0.3 . 1 . . . A 7 ARG CG . 25971 1 64 . 1 1 7 7 ARG CD C 13 43.267 0.3 . 1 . . . A 7 ARG CD . 25971 1 65 . 1 1 7 7 ARG N N 15 121.253 0.2 . 1 . . . A 7 ARG N . 25971 1 66 . 1 1 7 7 ARG NE N 15 84.593 0.2 . 1 . . . A 7 ARG NE . 25971 1 67 . 1 1 8 8 LYS H H 1 8.450 0.02 . 1 . . . A 8 LYS H . 25971 1 68 . 1 1 8 8 LYS HA H 1 4.361 0.02 . 1 . . . A 8 LYS HA . 25971 1 69 . 1 1 8 8 LYS HB2 H 1 1.691 0.02 . 2 . . . A 8 LYS HB2 . 25971 1 70 . 1 1 8 8 LYS HB3 H 1 1.604 0.02 . 2 . . . A 8 LYS HB3 . 25971 1 71 . 1 1 8 8 LYS HG2 H 1 1.333 0.02 . 1 . . . A 8 LYS HG2 . 25971 1 72 . 1 1 8 8 LYS HG3 H 1 1.333 0.02 . 1 . . . A 8 LYS HG3 . 25971 1 73 . 1 1 8 8 LYS HD2 H 1 1.576 0.02 . 2 . . . A 8 LYS HD2 . 25971 1 74 . 1 1 8 8 LYS HD3 H 1 1.576 0.02 . 2 . . . A 8 LYS HD3 . 25971 1 75 . 1 1 8 8 LYS HE2 H 1 2.883 0.02 . 2 . . . A 8 LYS HE2 . 25971 1 76 . 1 1 8 8 LYS HE3 H 1 2.883 0.02 . 2 . . . A 8 LYS HE3 . 25971 1 77 . 1 1 8 8 LYS CA C 13 56.880 0.3 . 1 . . . A 8 LYS CA . 25971 1 78 . 1 1 8 8 LYS CB C 13 32.958 0.3 . 1 . . . A 8 LYS CB . 25971 1 79 . 1 1 8 8 LYS CG C 13 24.831 0.3 . 1 . . . A 8 LYS CG . 25971 1 80 . 1 1 8 8 LYS CD C 13 29.061 0.3 . 1 . . . A 8 LYS CD . 25971 1 81 . 1 1 8 8 LYS CE C 13 42.014 0.3 . 1 . . . A 8 LYS CE . 25971 1 82 . 1 1 8 8 LYS N N 15 123.490 0.2 . 1 . . . A 8 LYS N . 25971 1 83 . 1 1 9 9 LYS H H 1 8.035 0.02 . 1 . . . A 9 LYS H . 25971 1 84 . 1 1 9 9 LYS HA H 1 4.295 0.02 . 1 . . . A 9 LYS HA . 25971 1 85 . 1 1 9 9 LYS HB2 H 1 1.483 0.02 . 2 . . . A 9 LYS HB2 . 25971 1 86 . 1 1 9 9 LYS HB3 H 1 1.757 0.02 . 2 . . . A 9 LYS HB3 . 25971 1 87 . 1 1 9 9 LYS HG2 H 1 1.278 0.02 . 2 . . . A 9 LYS HG2 . 25971 1 88 . 1 1 9 9 LYS HG3 H 1 1.233 0.02 . 2 . . . A 9 LYS HG3 . 25971 1 89 . 1 1 9 9 LYS HD2 H 1 1.550 0.02 . 1 . . . A 9 LYS HD2 . 25971 1 90 . 1 1 9 9 LYS HD3 H 1 1.550 0.02 . 1 . . . A 9 LYS HD3 . 25971 1 91 . 1 1 9 9 LYS HE2 H 1 2.868 0.02 . 2 . . . A 9 LYS HE2 . 25971 1 92 . 1 1 9 9 LYS HE3 H 1 2.868 0.02 . 2 . . . A 9 LYS HE3 . 25971 1 93 . 1 1 9 9 LYS CA C 13 55.640 0.3 . 1 . . . A 9 LYS CA . 25971 1 94 . 1 1 9 9 LYS CB C 13 33.301 0.3 . 1 . . . A 9 LYS CB . 25971 1 95 . 1 1 9 9 LYS CG C 13 25.186 0.3 . 1 . . . A 9 LYS CG . 25971 1 96 . 1 1 9 9 LYS CD C 13 29.207 0.3 . 1 . . . A 9 LYS CD . 25971 1 97 . 1 1 9 9 LYS CE C 13 41.742 0.3 . 1 . . . A 9 LYS CE . 25971 1 98 . 1 1 9 9 LYS N N 15 124.147 0.2 . 1 . . . A 9 LYS N . 25971 1 99 . 1 1 10 10 ARG H H 1 8.587 0.02 . 1 . . . A 10 ARG H . 25971 1 100 . 1 1 10 10 ARG HA H 1 3.915 0.02 . 1 . . . A 10 ARG HA . 25971 1 101 . 1 1 10 10 ARG HB2 H 1 1.499 0.02 . 2 . . . A 10 ARG HB2 . 25971 1 102 . 1 1 10 10 ARG HB3 H 1 1.661 0.02 . 2 . . . A 10 ARG HB3 . 25971 1 103 . 1 1 10 10 ARG HG2 H 1 1.379 0.02 . 2 . . . A 10 ARG HG2 . 25971 1 104 . 1 1 10 10 ARG HG3 H 1 1.252 0.02 . 2 . . . A 10 ARG HG3 . 25971 1 105 . 1 1 10 10 ARG HD2 H 1 3.043 0.02 . 2 . . . A 10 ARG HD2 . 25971 1 106 . 1 1 10 10 ARG HD3 H 1 3.043 0.02 . 2 . . . A 10 ARG HD3 . 25971 1 107 . 1 1 10 10 ARG HE H 1 7.123 0.02 . 1 . . . A 10 ARG HE . 25971 1 108 . 1 1 10 10 ARG CA C 13 58.177 0.3 . 1 . . . A 10 ARG CA . 25971 1 109 . 1 1 10 10 ARG CB C 13 30.043 0.3 . 1 . . . A 10 ARG CB . 25971 1 110 . 1 1 10 10 ARG CG C 13 26.975 0.3 . 1 . . . A 10 ARG CG . 25971 1 111 . 1 1 10 10 ARG CD C 13 43.115 0.3 . 1 . . . A 10 ARG CD . 25971 1 112 . 1 1 10 10 ARG N N 15 122.770 0.2 . 1 . . . A 10 ARG N . 25971 1 113 . 1 1 10 10 ARG NE N 15 84.372 0.2 . 1 . . . A 10 ARG NE . 25971 1 114 . 1 1 11 11 HIS H H 1 8.513 0.02 . 1 . . . A 11 HIS H . 25971 1 115 . 1 1 11 11 HIS HA H 1 4.608 0.02 . 1 . . . A 11 HIS HA . 25971 1 116 . 1 1 11 11 HIS HB2 H 1 3.159 0.02 . 2 . . . A 11 HIS HB2 . 25971 1 117 . 1 1 11 11 HIS HB3 H 1 3.348 0.02 . 2 . . . A 11 HIS HB3 . 25971 1 118 . 1 1 11 11 HIS HD2 H 1 7.183 0.02 . 1 . . . A 11 HIS HD2 . 25971 1 119 . 1 1 11 11 HIS HE1 H 1 8.443 0.02 . 1 . . . A 11 HIS HE1 . 25971 1 120 . 1 1 11 11 HIS CA C 13 55.459 0.3 . 1 . . . A 11 HIS CA . 25971 1 121 . 1 1 11 11 HIS CB C 13 28.133 0.3 . 1 . . . A 11 HIS CB . 25971 1 122 . 1 1 11 11 HIS CD2 C 13 119.842 0.3 . 1 . . . A 11 HIS CD2 . 25971 1 123 . 1 1 11 11 HIS CE1 C 13 136.622 0.3 . 1 . . . A 11 HIS CE1 . 25971 1 124 . 1 1 11 11 HIS N N 15 115.588 0.2 . 1 . . . A 11 HIS N . 25971 1 125 . 1 1 12 12 GLY H H 1 7.823 0.02 . 1 . . . A 12 GLY H . 25971 1 126 . 1 1 12 12 GLY HA2 H 1 3.717 0.02 . 2 . . . A 12 GLY HA2 . 25971 1 127 . 1 1 12 12 GLY HA3 H 1 4.213 0.02 . 2 . . . A 12 GLY HA3 . 25971 1 128 . 1 1 12 12 GLY CA C 13 45.018 0.3 . 1 . . . A 12 GLY CA . 25971 1 129 . 1 1 12 12 GLY N N 15 108.461 0.2 . 1 . . . A 12 GLY N . 25971 1 130 . 1 1 13 13 GLY H H 1 8.064 0.02 . 1 . . . A 13 GLY H . 25971 1 131 . 1 1 13 13 GLY HA2 H 1 3.907 0.02 . 2 . . . A 13 GLY HA2 . 25971 1 132 . 1 1 13 13 GLY HA3 H 1 4.054 0.02 . 2 . . . A 13 GLY HA3 . 25971 1 133 . 1 1 13 13 GLY CA C 13 44.621 0.3 . 1 . . . A 13 GLY CA . 25971 1 134 . 1 1 13 13 GLY N N 15 108.511 0.2 . 1 . . . A 13 GLY N . 25971 1 135 . 1 1 14 14 CYS H H 1 8.539 0.02 . 1 . . . A 14 CYS H . 25971 1 136 . 1 1 14 14 CYS HA H 1 5.069 0.02 . 1 . . . A 14 CYS HA . 25971 1 137 . 1 1 14 14 CYS HB2 H 1 2.854 0.02 . 2 . . . A 14 CYS HB2 . 25971 1 138 . 1 1 14 14 CYS HB3 H 1 2.770 0.02 . 2 . . . A 14 CYS HB3 . 25971 1 139 . 1 1 14 14 CYS CA C 13 54.878 0.3 . 1 . . . A 14 CYS CA . 25971 1 140 . 1 1 14 14 CYS CB C 13 43.567 0.3 . 1 . . . A 14 CYS CB . 25971 1 141 . 1 1 14 14 CYS N N 15 118.343 0.2 . 1 . . . A 14 CYS N . 25971 1 142 . 1 1 15 15 SER H H 1 9.184 0.02 . 1 . . . A 15 SER H . 25971 1 143 . 1 1 15 15 SER HA H 1 4.623 0.02 . 1 . . . A 15 SER HA . 25971 1 144 . 1 1 15 15 SER HB2 H 1 3.692 0.02 . 2 . . . A 15 SER HB2 . 25971 1 145 . 1 1 15 15 SER HB3 H 1 3.732 0.02 . 2 . . . A 15 SER HB3 . 25971 1 146 . 1 1 15 15 SER CA C 13 57.394 0.3 . 1 . . . A 15 SER CA . 25971 1 147 . 1 1 15 15 SER CB C 13 63.882 0.3 . 1 . . . A 15 SER CB . 25971 1 148 . 1 1 15 15 SER N N 15 119.360 0.2 . 1 . . . A 15 SER N . 25971 1 149 . 1 1 16 16 CYS H H 1 8.819 0.02 . 1 . . . A 16 CYS H . 25971 1 150 . 1 1 16 16 CYS HA H 1 4.808 0.02 . 1 . . . A 16 CYS HA . 25971 1 151 . 1 1 16 16 CYS HB2 H 1 2.877 0.02 . 2 . . . A 16 CYS HB2 . 25971 1 152 . 1 1 16 16 CYS HB3 H 1 3.146 0.02 . 2 . . . A 16 CYS HB3 . 25971 1 153 . 1 1 16 16 CYS CA C 13 54.756 0.3 . 1 . . . A 16 CYS CA . 25971 1 154 . 1 1 16 16 CYS CB C 13 44.121 0.3 . 1 . . . A 16 CYS CB . 25971 1 155 . 1 1 16 16 CYS N N 15 125.118 0.2 . 1 . . . A 16 CYS N . 25971 1 156 . 1 1 17 17 NH2 HN1 H 1 7.538 0.02 . 2 . . . A 17 NH2 HN1 . 25971 1 157 . 1 1 17 17 NH2 HN2 H 1 7.198 0.02 . 2 . . . A 17 NH2 HN2 . 25971 1 158 . 1 1 17 17 NH2 N N 15 108.235 0.2 . 1 . . . A 17 NH2 N . 25971 1 stop_ save_