################################### # 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 31156 _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 . _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-1H TOCSY' . . . 31156 1 2 '2D 1H-1H NOESY' . . . 31156 1 3 '2D 1H-13C HSQC' . . . 31156 1 4 '2D 1H-15N HSQC' . . . 31156 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 GLY HA2 H 1 3.949 0.001 . 2 . . . . A 1 GLY HA2 . 31156 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.949 0.001 . 2 . . . . A 1 GLY HA3 . 31156 1 3 . 1 . 1 1 1 GLY CA C 13 43.452 0.000 . 1 . . . . A 1 GLY CA . 31156 1 4 . 1 . 1 2 2 CYS H H 1 9.028 0.001 . 1 . . . . A 2 CYS H . 31156 1 5 . 1 . 1 2 2 CYS HA H 1 4.604 0.002 . 1 . . . . A 2 CYS HA . 31156 1 6 . 1 . 1 2 2 CYS HB2 H 1 3.343 0.001 . 2 . . . . A 2 CYS HB2 . 31156 1 7 . 1 . 1 2 2 CYS HB3 H 1 2.916 0.009 . 2 . . . . A 2 CYS HB3 . 31156 1 8 . 1 . 1 2 2 CYS CA C 13 58.120 0.000 . 1 . . . . A 2 CYS CA . 31156 1 9 . 1 . 1 2 2 CYS CB C 13 42.269 0.008 . 1 . . . . A 2 CYS CB . 31156 1 10 . 1 . 1 2 2 CYS N N 15 120.152 0.000 . 1 . . . . A 2 CYS N . 31156 1 11 . 1 . 1 3 3 CYS H H 1 8.753 0.001 . 1 . . . . A 3 CYS H . 31156 1 12 . 1 . 1 3 3 CYS HA H 1 4.435 0.004 . 1 . . . . A 3 CYS HA . 31156 1 13 . 1 . 1 3 3 CYS HB2 H 1 3.285 0.005 . 2 . . . . A 3 CYS HB2 . 31156 1 14 . 1 . 1 3 3 CYS HB3 H 1 2.909 0.008 . 2 . . . . A 3 CYS HB3 . 31156 1 15 . 1 . 1 3 3 CYS CA C 13 56.691 0.000 . 1 . . . . A 3 CYS CA . 31156 1 16 . 1 . 1 3 3 CYS CB C 13 37.639 0.018 . 1 . . . . A 3 CYS CB . 31156 1 17 . 1 . 1 3 3 CYS N N 15 113.470 0.000 . 1 . . . . A 3 CYS N . 31156 1 18 . 1 . 1 4 4 SER H H 1 7.934 0.003 . 1 . . . . A 4 SER H . 31156 1 19 . 1 . 1 4 4 SER HA H 1 4.437 0.007 . 1 . . . . A 4 SER HA . 31156 1 20 . 1 . 1 4 4 SER HB2 H 1 3.821 0.005 . 2 . . . . A 4 SER HB2 . 31156 1 21 . 1 . 1 4 4 SER HB3 H 1 3.823 0.004 . 2 . . . . A 4 SER HB3 . 31156 1 22 . 1 . 1 4 4 SER CA C 13 58.997 0.000 . 1 . . . . A 4 SER CA . 31156 1 23 . 1 . 1 4 4 SER CB C 13 63.152 0.000 . 1 . . . . A 4 SER CB . 31156 1 24 . 1 . 1 4 4 SER N N 15 113.823 0.000 . 1 . . . . A 4 SER N . 31156 1 25 . 1 . 1 5 5 HIS H H 1 8.136 0.004 . 1 . . . . A 5 HIS H . 31156 1 26 . 1 . 1 5 5 HIS HA H 1 5.234 0.005 . 1 . . . . A 5 HIS HA . 31156 1 27 . 1 . 1 5 5 HIS HB2 H 1 3.353 0.020 . 2 . . . . A 5 HIS HB2 . 31156 1 28 . 1 . 1 5 5 HIS HB3 H 1 3.320 0.011 . 2 . . . . A 5 HIS HB3 . 31156 1 29 . 1 . 1 5 5 HIS HD2 H 1 7.408 0.004 . 1 . . . . A 5 HIS HD2 . 31156 1 30 . 1 . 1 5 5 HIS HE1 H 1 8.661 0.000 . 1 . . . . A 5 HIS HE1 . 31156 1 31 . 1 . 1 5 5 HIS CA C 13 52.549 0.000 . 1 . . . . A 5 HIS CA . 31156 1 32 . 1 . 1 5 5 HIS CB C 13 29.588 0.006 . 1 . . . . A 5 HIS CB . 31156 1 33 . 1 . 1 5 5 HIS N N 15 120.153 0.000 . 1 . . . . A 5 HIS N . 31156 1 34 . 1 . 1 6 6 PRO HA H 1 4.373 0.001 . 1 . . . . A 6 PRO HA . 31156 1 35 . 1 . 1 6 6 PRO HB2 H 1 2.387 0.002 . 2 . . . . A 6 PRO HB2 . 31156 1 36 . 1 . 1 6 6 PRO HB3 H 1 1.985 0.003 . 2 . . . . A 6 PRO HB3 . 31156 1 37 . 1 . 1 6 6 PRO HG2 H 1 2.176 0.001 . 2 . . . . A 6 PRO HG2 . 31156 1 38 . 1 . 1 6 6 PRO HG3 H 1 2.049 0.001 . 2 . . . . A 6 PRO HG3 . 31156 1 39 . 1 . 1 6 6 PRO HD2 H 1 3.992 0.000 . 2 . . . . A 6 PRO HD2 . 31156 1 40 . 1 . 1 6 6 PRO HD3 H 1 3.958 0.009 . 2 . . . . A 6 PRO HD3 . 31156 1 41 . 1 . 1 6 6 PRO CA C 13 65.711 0.000 . 1 . . . . A 6 PRO CA . 31156 1 42 . 1 . 1 6 6 PRO CB C 13 32.227 0.011 . 1 . . . . A 6 PRO CB . 31156 1 43 . 1 . 1 6 6 PRO CG C 13 27.409 0.005 . 1 . . . . A 6 PRO CG . 31156 1 44 . 1 . 1 6 6 PRO CD C 13 51.286 0.016 . 1 . . . . A 6 PRO CD . 31156 1 45 . 1 . 1 7 7 ALA H H 1 8.584 0.000 . 1 . . . . A 7 ALA H . 31156 1 46 . 1 . 1 7 7 ALA HA H 1 4.180 0.006 . 1 . . . . A 7 ALA HA . 31156 1 47 . 1 . 1 7 7 ALA HB1 H 1 1.398 0.001 . 1 . . . . A 7 ALA HB1 . 31156 1 48 . 1 . 1 7 7 ALA HB2 H 1 1.398 0.001 . 1 . . . . A 7 ALA HB2 . 31156 1 49 . 1 . 1 7 7 ALA HB3 H 1 1.398 0.001 . 1 . . . . A 7 ALA HB3 . 31156 1 50 . 1 . 1 7 7 ALA CA C 13 54.229 0.000 . 1 . . . . A 7 ALA CA . 31156 1 51 . 1 . 1 7 7 ALA CB C 13 18.431 0.000 . 1 . . . . A 7 ALA CB . 31156 1 52 . 1 . 1 7 7 ALA N N 15 117.607 0.000 . 1 . . . . A 7 ALA N . 31156 1 53 . 1 . 1 8 8 CYS H H 1 7.906 0.001 . 1 . . . . A 8 CYS H . 31156 1 54 . 1 . 1 8 8 CYS HA H 1 4.397 0.012 . 1 . . . . A 8 CYS HA . 31156 1 55 . 1 . 1 8 8 CYS HB2 H 1 3.853 0.020 . 2 . . . . A 8 CYS HB2 . 31156 1 56 . 1 . 1 8 8 CYS HB3 H 1 3.296 0.008 . 2 . . . . A 8 CYS HB3 . 31156 1 57 . 1 . 1 8 8 CYS CA C 13 58.834 0.000 . 1 . . . . A 8 CYS CA . 31156 1 58 . 1 . 1 8 8 CYS CB C 13 42.230 0.016 . 1 . . . . A 8 CYS CB . 31156 1 59 . 1 . 1 9 9 SER H H 1 8.658 0.001 . 1 . . . . A 9 SER H . 31156 1 60 . 1 . 1 9 9 SER HA H 1 4.144 0.009 . 1 . . . . A 9 SER HA . 31156 1 61 . 1 . 1 9 9 SER HB2 H 1 3.986 0.003 . 2 . . . . A 9 SER HB2 . 31156 1 62 . 1 . 1 9 9 SER HB3 H 1 3.986 0.003 . 2 . . . . A 9 SER HB3 . 31156 1 63 . 1 . 1 9 9 SER CA C 13 60.647 0.000 . 1 . . . . A 9 SER CA . 31156 1 64 . 1 . 1 9 9 SER CB C 13 63.339 0.000 . 1 . . . . A 9 SER CB . 31156 1 65 . 1 . 1 9 9 SER N N 15 117.641 0.000 . 1 . . . . A 9 SER N . 31156 1 66 . 1 . 1 10 10 ARG H H 1 7.990 0.002 . 1 . . . . A 10 ARG H . 31156 1 67 . 1 . 1 10 10 ARG HA H 1 4.215 0.006 . 1 . . . . A 10 ARG HA . 31156 1 68 . 1 . 1 10 10 ARG HB2 H 1 1.895 0.002 . 2 . . . . A 10 ARG HB2 . 31156 1 69 . 1 . 1 10 10 ARG HB3 H 1 1.893 0.001 . 2 . . . . A 10 ARG HB3 . 31156 1 70 . 1 . 1 10 10 ARG HG2 H 1 1.700 0.002 . 2 . . . . A 10 ARG HG2 . 31156 1 71 . 1 . 1 10 10 ARG HG3 H 1 1.700 0.002 . 2 . . . . A 10 ARG HG3 . 31156 1 72 . 1 . 1 10 10 ARG CA C 13 57.925 0.000 . 1 . . . . A 10 ARG CA . 31156 1 73 . 1 . 1 10 10 ARG CB C 13 30.158 0.000 . 1 . . . . A 10 ARG CB . 31156 1 74 . 1 . 1 10 10 ARG CG C 13 27.413 0.000 . 1 . . . . A 10 ARG CG . 31156 1 75 . 1 . 1 10 10 ARG N N 15 119.581 0.000 . 1 . . . . A 10 ARG N . 31156 1 76 . 1 . 1 11 11 ARG H H 1 7.621 0.003 . 1 . . . . A 11 ARG H . 31156 1 77 . 1 . 1 11 11 ARG HA H 1 4.314 0.004 . 1 . . . . A 11 ARG HA . 31156 1 78 . 1 . 1 11 11 ARG HB2 H 1 1.980 0.002 . 2 . . . . A 11 ARG HB2 . 31156 1 79 . 1 . 1 11 11 ARG HB3 H 1 1.919 0.009 . 2 . . . . A 11 ARG HB3 . 31156 1 80 . 1 . 1 11 11 ARG HG2 H 1 1.753 0.001 . 2 . . . . A 11 ARG HG2 . 31156 1 81 . 1 . 1 11 11 ARG HG3 H 1 1.672 0.002 . 2 . . . . A 11 ARG HG3 . 31156 1 82 . 1 . 1 11 11 ARG HD2 H 1 3.252 0.000 . 2 . . . . A 11 ARG HD2 . 31156 1 83 . 1 . 1 11 11 ARG HD3 H 1 3.252 0.000 . 2 . . . . A 11 ARG HD3 . 31156 1 84 . 1 . 1 11 11 ARG CA C 13 57.171 0.000 . 1 . . . . A 11 ARG CA . 31156 1 85 . 1 . 1 11 11 ARG N N 15 118.327 0.000 . 1 . . . . A 11 ARG N . 31156 1 86 . 1 . 1 12 12 ARG H H 1 7.954 0.004 . 1 . . . . A 12 ARG H . 31156 1 87 . 1 . 1 12 12 ARG HA H 1 4.504 0.006 . 1 . . . . A 12 ARG HA . 31156 1 88 . 1 . 1 12 12 ARG HB2 H 1 1.939 0.005 . 2 . . . . A 12 ARG HB2 . 31156 1 89 . 1 . 1 12 12 ARG HB3 H 1 1.756 0.007 . 2 . . . . A 12 ARG HB3 . 31156 1 90 . 1 . 1 12 12 ARG HG2 H 1 1.738 0.011 . 2 . . . . A 12 ARG HG2 . 31156 1 91 . 1 . 1 12 12 ARG HG3 H 1 1.614 0.003 . 2 . . . . A 12 ARG HG3 . 31156 1 92 . 1 . 1 12 12 ARG HD2 H 1 3.214 0.000 . 2 . . . . A 12 ARG HD2 . 31156 1 93 . 1 . 1 12 12 ARG HD3 H 1 3.214 0.000 . 2 . . . . A 12 ARG HD3 . 31156 1 94 . 1 . 1 12 12 ARG CA C 13 55.378 0.000 . 1 . . . . A 12 ARG CA . 31156 1 95 . 1 . 1 12 12 ARG N N 15 120.789 0.000 . 1 . . . . A 12 ARG N . 31156 1 96 . 1 . 1 13 13 ALA H H 1 7.933 0.001 . 1 . . . . A 13 ALA H . 31156 1 97 . 1 . 1 13 13 ALA HA H 1 4.167 0.009 . 1 . . . . A 13 ALA HA . 31156 1 98 . 1 . 1 13 13 ALA HB1 H 1 1.444 0.003 . 1 . . . . A 13 ALA HB1 . 31156 1 99 . 1 . 1 13 13 ALA HB2 H 1 1.444 0.003 . 1 . . . . A 13 ALA HB2 . 31156 1 100 . 1 . 1 13 13 ALA HB3 H 1 1.444 0.003 . 1 . . . . A 13 ALA HB3 . 31156 1 101 . 1 . 1 13 13 ALA CA C 13 54.504 0.000 . 1 . . . . A 13 ALA CA . 31156 1 102 . 1 . 1 13 13 ALA CB C 13 18.914 0.000 . 1 . . . . A 13 ALA CB . 31156 1 103 . 1 . 1 14 14 ARG H H 1 8.420 0.002 . 1 . . . . A 14 ARG H . 31156 1 104 . 1 . 1 14 14 ARG HA H 1 4.238 0.002 . 1 . . . . A 14 ARG HA . 31156 1 105 . 1 . 1 14 14 ARG HB2 H 1 1.865 0.003 . 2 . . . . A 14 ARG HB2 . 31156 1 106 . 1 . 1 14 14 ARG HB3 H 1 1.865 0.003 . 2 . . . . A 14 ARG HB3 . 31156 1 107 . 1 . 1 14 14 ARG HG2 H 1 1.680 0.006 . 2 . . . . A 14 ARG HG2 . 31156 1 108 . 1 . 1 14 14 ARG HG3 H 1 1.680 0.006 . 2 . . . . A 14 ARG HG3 . 31156 1 109 . 1 . 1 14 14 ARG CA C 13 57.543 0.000 . 1 . . . . A 14 ARG CA . 31156 1 110 . 1 . 1 14 14 ARG N N 15 117.462 0.000 . 1 . . . . A 14 ARG N . 31156 1 111 . 1 . 1 15 15 SER H H 1 8.130 0.003 . 1 . . . . A 15 SER H . 31156 1 112 . 1 . 1 15 15 SER HA H 1 4.453 0.006 . 1 . . . . A 15 SER HA . 31156 1 113 . 1 . 1 15 15 SER HB2 H 1 3.926 0.003 . 2 . . . . A 15 SER HB2 . 31156 1 114 . 1 . 1 15 15 SER HB3 H 1 3.926 0.003 . 2 . . . . A 15 SER HB3 . 31156 1 115 . 1 . 1 15 15 SER CA C 13 59.378 0.000 . 1 . . . . A 15 SER CA . 31156 1 116 . 1 . 1 15 15 SER CB C 13 63.694 0.000 . 1 . . . . A 15 SER CB . 31156 1 117 . 1 . 1 15 15 SER N N 15 114.385 0.000 . 1 . . . . A 15 SER N . 31156 1 118 . 1 . 1 16 16 CYS H H 1 8.271 0.001 . 1 . . . . A 16 CYS H . 31156 1 119 . 1 . 1 16 16 CYS HA H 1 4.776 0.008 . 1 . . . . A 16 CYS HA . 31156 1 120 . 1 . 1 16 16 CYS HB2 H 1 3.314 0.002 . 2 . . . . A 16 CYS HB2 . 31156 1 121 . 1 . 1 16 16 CYS HB3 H 1 2.858 0.005 . 2 . . . . A 16 CYS HB3 . 31156 1 122 . 1 . 1 16 16 CYS CB C 13 39.603 0.023 . 1 . . . . A 16 CYS CB . 31156 1 123 . 1 . 1 16 16 CYS N N 15 120.349 0.000 . 1 . . . . A 16 CYS N . 31156 1 stop_ save_