################################### # 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 30562 _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 $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 NOESY' . . . 30562 1 2 '2D 1H-1H TOCSY' . . . 30562 1 3 '2D 1H-15N HSQC' . . . 30562 1 4 '2D 1H-13C HSQC' . . . 30562 1 5 '2D 1H-1H COSY' . . . 30562 1 6 '2D 1H-13C HSQC' . . . 30562 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.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 H H 1 8.378 0.003 . . . . . . A 1 GLY H1 . 30562 1 2 . 1 1 1 1 GLY HA2 H 1 4.212 0.008 . . . . . . A 1 GLY HA2 . 30562 1 3 . 1 1 1 1 GLY HA3 H 1 3.833 0.011 . . . . . . A 1 GLY HA3 . 30562 1 4 . 1 1 1 1 GLY CA C 13 42.343 0.015 . . . . . . A 1 GLY CA . 30562 1 5 . 1 1 1 1 GLY N N 15 108.126 0.000 . . . . . . A 1 GLY N . 30562 1 6 . 1 1 2 2 PHE H H 1 7.979 0.003 . . . . . . A 2 PHE H . 30562 1 7 . 1 1 2 2 PHE HA H 1 4.642 0.003 . . . . . . A 2 PHE HA . 30562 1 8 . 1 1 2 2 PHE HB2 H 1 3.145 0.012 . . . . . . A 2 PHE HB2 . 30562 1 9 . 1 1 2 2 PHE HB3 H 1 3.145 0.012 . . . . . . A 2 PHE HB3 . 30562 1 10 . 1 1 2 2 PHE HD1 H 1 7.100 0.004 . . . . . . A 2 PHE HD1 . 30562 1 11 . 1 1 2 2 PHE HD2 H 1 7.100 0.004 . . . . . . A 2 PHE HD2 . 30562 1 12 . 1 1 2 2 PHE HE1 H 1 6.959 0.003 . . . . . . A 2 PHE HE1 . 30562 1 13 . 1 1 2 2 PHE HE2 H 1 6.959 0.003 . . . . . . A 2 PHE HE2 . 30562 1 14 . 1 1 2 2 PHE HZ H 1 7.208 0.000 . . . . . . A 2 PHE HZ . 30562 1 15 . 1 1 2 2 PHE CA C 13 55.386 0.000 . . . . . . A 2 PHE CA . 30562 1 16 . 1 1 2 2 PHE CB C 13 36.986 0.000 . . . . . . A 2 PHE CB . 30562 1 17 . 1 1 2 2 PHE N N 15 121.450 0.000 . . . . . . A 2 PHE N . 30562 1 18 . 1 1 3 3 CYS H H 1 8.143 0.003 . . . . . . A 3 CYS H . 30562 1 19 . 1 1 3 3 CYS HA H 1 5.226 0.019 . . . . . . A 3 CYS HA . 30562 1 20 . 1 1 3 3 CYS HB2 H 1 2.820 0.004 . . . . . . A 3 CYS HB2 . 30562 1 21 . 1 1 3 3 CYS HB3 H 1 2.897 0.003 . . . . . . A 3 CYS HB3 . 30562 1 22 . 1 1 3 3 CYS CA C 13 53.226 0.000 . . . . . . A 3 CYS CA . 30562 1 23 . 1 1 3 3 CYS CB C 13 44.043 0.000 . . . . . . A 3 CYS CB . 30562 1 24 . 1 1 3 3 CYS N N 15 122.328 0.000 . . . . . . A 3 CYS N . 30562 1 25 . 1 1 4 4 HIS H H 1 8.840 0.001 . . . . . . A 4 HIS H . 30562 1 26 . 1 1 4 4 HIS HA H 1 4.685 0.005 . . . . . . A 4 HIS HA . 30562 1 27 . 1 1 4 4 HIS HB2 H 1 3.337 0.005 . . . . . . A 4 HIS HB2 . 30562 1 28 . 1 1 4 4 HIS HB3 H 1 3.337 0.005 . . . . . . A 4 HIS HB3 . 30562 1 29 . 1 1 4 4 HIS CA C 13 52.118 0.000 . . . . . . A 4 HIS CA . 30562 1 30 . 1 1 4 4 HIS CB C 13 27.118 0.000 . . . . . . A 4 HIS CB . 30562 1 31 . 1 1 4 4 HIS N N 15 120.664 0.000 . . . . . . A 4 HIS N . 30562 1 32 . 1 1 5 5 ARG H H 1 8.574 0.001 . . . . . . A 5 ARG H . 30562 1 33 . 1 1 5 5 ARG HA H 1 4.301 0.011 . . . . . . A 5 ARG HA . 30562 1 34 . 1 1 5 5 ARG HB2 H 1 1.711 0.006 . . . . . . A 5 ARG HB2 . 30562 1 35 . 1 1 5 5 ARG HB3 H 1 1.897 0.003 . . . . . . A 5 ARG HB3 . 30562 1 36 . 1 1 5 5 ARG HG2 H 1 1.544 0.005 . . . . . . A 5 ARG HG2 . 30562 1 37 . 1 1 5 5 ARG HG3 H 1 1.647 0.006 . . . . . . A 5 ARG HG3 . 30562 1 38 . 1 1 5 5 ARG HD2 H 1 3.172 0.003 . . . . . . A 5 ARG HD2 . 30562 1 39 . 1 1 5 5 ARG HD3 H 1 3.172 0.003 . . . . . . A 5 ARG HD3 . 30562 1 40 . 1 1 5 5 ARG HE H 1 7.175 0.003 . . . . . . A 5 ARG HE . 30562 1 41 . 1 1 5 5 ARG CA C 13 54.050 0.000 . . . . . . A 5 ARG CA . 30562 1 42 . 1 1 5 5 ARG CB C 13 27.417 0.021 . . . . . . A 5 ARG CB . 30562 1 43 . 1 1 5 5 ARG CG C 13 24.730 0.010 . . . . . . A 5 ARG CG . 30562 1 44 . 1 1 5 5 ARG CD C 13 40.636 0.000 . . . . . . A 5 ARG CD . 30562 1 45 . 1 1 5 5 ARG N N 15 123.683 0.000 . . . . . . A 5 ARG N . 30562 1 46 . 1 1 5 5 ARG NE N 15 124.717 0.000 . . . . . . A 5 ARG NE . 30562 1 47 . 1 1 6 6 SER H H 1 7.565 0.003 . . . . . . A 6 SER H . 30562 1 48 . 1 1 6 6 SER HA H 1 4.362 0.006 . . . . . . A 6 SER HA . 30562 1 49 . 1 1 6 6 SER HB2 H 1 3.756 0.002 . . . . . . A 6 SER HB2 . 30562 1 50 . 1 1 6 6 SER HB3 H 1 3.875 0.003 . . . . . . A 6 SER HB3 . 30562 1 51 . 1 1 6 6 SER CA C 13 55.265 0.000 . . . . . . A 6 SER CA . 30562 1 52 . 1 1 6 6 SER CB C 13 61.514 0.024 . . . . . . A 6 SER CB . 30562 1 53 . 1 1 6 6 SER N N 15 115.194 0.000 . . . . . . A 6 SER N . 30562 1 54 . 1 1 7 7 TYR H H 1 8.277 0.002 . . . . . . A 7 TYR H . 30562 1 55 . 1 1 7 7 TYR HA H 1 4.448 0.014 . . . . . . A 7 TYR HA . 30562 1 56 . 1 1 7 7 TYR HB2 H 1 2.940 0.002 . . . . . . A 7 TYR HB2 . 30562 1 57 . 1 1 7 7 TYR HB3 H 1 2.995 0.003 . . . . . . A 7 TYR HB3 . 30562 1 58 . 1 1 7 7 TYR HD1 H 1 7.178 0.001 . . . . . . A 7 TYR HD1 . 30562 1 59 . 1 1 7 7 TYR HD2 H 1 7.178 0.001 . . . . . . A 7 TYR HD2 . 30562 1 60 . 1 1 7 7 TYR HE1 H 1 6.904 0.002 . . . . . . A 7 TYR HE1 . 30562 1 61 . 1 1 7 7 TYR HE2 H 1 6.904 0.002 . . . . . . A 7 TYR HE2 . 30562 1 62 . 1 1 7 7 TYR CA C 13 53.776 0.000 . . . . . . A 7 TYR CA . 30562 1 63 . 1 1 7 7 TYR CB C 13 37.289 0.054 . . . . . . A 7 TYR CB . 30562 1 64 . 1 1 7 7 TYR N N 15 119.853 0.000 . . . . . . A 7 TYR N . 30562 1 65 . 1 1 8 8 PRO HA H 1 4.108 0.001 . . . . . . A 8 PRO HA . 30562 1 66 . 1 1 8 8 PRO HB2 H 1 1.874 0.006 . . . . . . A 8 PRO HB2 . 30562 1 67 . 1 1 8 8 PRO HB3 H 1 1.921 0.002 . . . . . . A 8 PRO HB3 . 30562 1 68 . 1 1 8 8 PRO HG2 H 1 1.717 0.004 . . . . . . A 8 PRO HG2 . 30562 1 69 . 1 1 8 8 PRO HG3 H 1 1.868 0.006 . . . . . . A 8 PRO HG3 . 30562 1 70 . 1 1 8 8 PRO HD2 H 1 3.428 0.013 . . . . . . A 8 PRO HD2 . 30562 1 71 . 1 1 8 8 PRO HD3 H 1 3.461 0.009 . . . . . . A 8 PRO HD3 . 30562 1 72 . 1 1 8 8 PRO CA C 13 58.606 0.000 . . . . . . A 8 PRO CA . 30562 1 73 . 1 1 8 8 PRO CB C 13 29.894 0.000 . . . . . . A 8 PRO CB . 30562 1 74 . 1 1 8 8 PRO CG C 13 22.139 0.015 . . . . . . A 8 PRO CG . 30562 1 75 . 1 1 8 8 PRO CD C 13 47.483 0.005 . . . . . . A 8 PRO CD . 30562 1 76 . 1 1 9 9 PRO HA H 1 4.525 0.003 . . . . . . A 9 PRO HA . 30562 1 77 . 1 1 9 9 PRO HB2 H 1 1.937 0.005 . . . . . . A 9 PRO HB2 . 30562 1 78 . 1 1 9 9 PRO HB3 H 1 2.177 0.005 . . . . . . A 9 PRO HB3 . 30562 1 79 . 1 1 9 9 PRO HG2 H 1 2.076 0.011 . . . . . . A 9 PRO HG2 . 30562 1 80 . 1 1 9 9 PRO HG3 H 1 2.186 0.016 . . . . . . A 9 PRO HG3 . 30562 1 81 . 1 1 9 9 PRO HD2 H 1 3.600 0.010 . . . . . . A 9 PRO HD2 . 30562 1 82 . 1 1 9 9 PRO HD3 H 1 3.630 0.004 . . . . . . A 9 PRO HD3 . 30562 1 83 . 1 1 9 9 PRO CA C 13 60.953 0.000 . . . . . . A 9 PRO CA . 30562 1 84 . 1 1 9 9 PRO CB C 13 29.257 0.071 . . . . . . A 9 PRO CB . 30562 1 85 . 1 1 9 9 PRO CG C 13 25.005 0.007 . . . . . . A 9 PRO CG . 30562 1 86 . 1 1 9 9 PRO CD C 13 47.888 0.006 . . . . . . A 9 PRO CD . 30562 1 87 . 1 1 10 10 GLU H H 1 8.026 0.002 . . . . . . A 10 GLU H . 30562 1 88 . 1 1 10 10 GLU HA H 1 4.346 0.004 . . . . . . A 10 GLU HA . 30562 1 89 . 1 1 10 10 GLU HB2 H 1 1.789 0.004 . . . . . . A 10 GLU HB2 . 30562 1 90 . 1 1 10 10 GLU HB3 H 1 1.789 0.003 . . . . . . A 10 GLU HB3 . 30562 1 91 . 1 1 10 10 GLU HG2 H 1 1.903 0.009 . . . . . . A 10 GLU HG2 . 30562 1 92 . 1 1 10 10 GLU HG3 H 1 2.123 0.006 . . . . . . A 10 GLU HG3 . 30562 1 93 . 1 1 10 10 GLU CA C 13 52.754 0.000 . . . . . . A 10 GLU CA . 30562 1 94 . 1 1 10 10 GLU CB C 13 28.105 0.000 . . . . . . A 10 GLU CB . 30562 1 95 . 1 1 10 10 GLU CG C 13 31.459 0.030 . . . . . . A 10 GLU CG . 30562 1 96 . 1 1 10 10 GLU N N 15 121.665 0.000 . . . . . . A 10 GLU N . 30562 1 97 . 1 1 11 11 CYS H H 1 8.510 0.002 . . . . . . A 11 CYS H . 30562 1 98 . 1 1 11 11 CYS HA H 1 5.262 0.008 . . . . . . A 11 CYS HA . 30562 1 99 . 1 1 11 11 CYS HB2 H 1 2.950 0.009 . . . . . . A 11 CYS HB2 . 30562 1 100 . 1 1 11 11 CYS HB3 H 1 2.950 0.009 . . . . . . A 11 CYS HB3 . 30562 1 101 . 1 1 11 11 CYS CA C 13 53.334 0.000 . . . . . . A 11 CYS CA . 30562 1 102 . 1 1 11 11 CYS CB C 13 44.185 0.000 . . . . . . A 11 CYS CB . 30562 1 103 . 1 1 11 11 CYS N N 15 121.596 0.000 . . . . . . A 11 CYS N . 30562 1 104 . 1 1 12 12 TRP H H 1 8.937 0.004 . . . . . . A 12 TRP H . 30562 1 105 . 1 1 12 12 TRP HA H 1 5.034 0.003 . . . . . . A 12 TRP HA . 30562 1 106 . 1 1 12 12 TRP HB2 H 1 3.499 0.002 . . . . . . A 12 TRP HB2 . 30562 1 107 . 1 1 12 12 TRP HB3 H 1 3.499 0.002 . . . . . . A 12 TRP HB3 . 30562 1 108 . 1 1 12 12 TRP HD1 H 1 7.343 0.001 . . . . . . A 12 TRP HD1 . 30562 1 109 . 1 1 12 12 TRP HE1 H 1 10.183 0.004 . . . . . . A 12 TRP HE1 . 30562 1 110 . 1 1 12 12 TRP HE3 H 1 7.841 0.005 . . . . . . A 12 TRP HE3 . 30562 1 111 . 1 1 12 12 TRP HZ2 H 1 7.433 0.000 . . . . . . A 12 TRP HZ2 . 30562 1 112 . 1 1 12 12 TRP HZ3 H 1 6.957 0.001 . . . . . . A 12 TRP HZ3 . 30562 1 113 . 1 1 12 12 TRP HH2 H 1 7.107 0.002 . . . . . . A 12 TRP HH2 . 30562 1 114 . 1 1 12 12 TRP CA C 13 53.648 0.000 . . . . . . A 12 TRP CA . 30562 1 115 . 1 1 12 12 TRP CB C 13 27.407 0.000 . . . . . . A 12 TRP CB . 30562 1 116 . 1 1 12 12 TRP N N 15 124.764 0.000 . . . . . . A 12 TRP N . 30562 1 117 . 1 1 12 12 TRP NE1 N 15 129.139 0.000 . . . . . . A 12 TRP NE1 . 30562 1 118 . 1 1 13 13 PRO HA H 1 4.444 0.003 . . . . . . A 13 PRO HA . 30562 1 119 . 1 1 13 13 PRO HB2 H 1 2.038 0.008 . . . . . . A 13 PRO HB2 . 30562 1 120 . 1 1 13 13 PRO HB3 H 1 2.459 0.006 . . . . . . A 13 PRO HB3 . 30562 1 121 . 1 1 13 13 PRO HG2 H 1 2.096 0.007 . . . . . . A 13 PRO HG2 . 30562 1 122 . 1 1 13 13 PRO HG3 H 1 2.199 0.005 . . . . . . A 13 PRO HG3 . 30562 1 123 . 1 1 13 13 PRO HD2 H 1 4.021 0.008 . . . . . . A 13 PRO HD2 . 30562 1 124 . 1 1 13 13 PRO HD3 H 1 4.023 0.008 . . . . . . A 13 PRO HD3 . 30562 1 125 . 1 1 13 13 PRO CA C 13 62.532 0.000 . . . . . . A 13 PRO CA . 30562 1 126 . 1 1 13 13 PRO CB C 13 29.111 0.064 . . . . . . A 13 PRO CB . 30562 1 127 . 1 1 13 13 PRO CG C 13 25.005 0.007 . . . . . . A 13 PRO CG . 30562 1 128 . 1 1 13 13 PRO CD C 13 48.729 0.000 . . . . . . A 13 PRO CD . 30562 1 129 . 1 1 14 14 ASN H H 1 7.995 0.003 . . . . . . A 14 ASN H . 30562 1 130 . 1 1 14 14 ASN HA H 1 4.607 0.005 . . . . . . A 14 ASN HA . 30562 1 131 . 1 1 14 14 ASN HB2 H 1 2.946 0.012 . . . . . . A 14 ASN HB2 . 30562 1 132 . 1 1 14 14 ASN HB3 H 1 3.200 0.018 . . . . . . A 14 ASN HB3 . 30562 1 133 . 1 1 14 14 ASN HD21 H 1 7.475 0.005 . . . . . . A 14 ASN HD21 . 30562 1 134 . 1 1 14 14 ASN HD22 H 1 6.662 0.006 . . . . . . A 14 ASN HD22 . 30562 1 135 . 1 1 14 14 ASN CA C 13 50.470 0.000 . . . . . . A 14 ASN CA . 30562 1 136 . 1 1 14 14 ASN CB C 13 34.701 0.012 . . . . . . A 14 ASN CB . 30562 1 137 . 1 1 14 14 ASN N N 15 114.090 0.000 . . . . . . A 14 ASN N . 30562 1 138 . 1 1 14 14 ASN ND2 N 15 109.715 0.022 . . . . . . A 14 ASN ND2 . 30562 1 stop_ save_