################################### # 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 36276 _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 DQF-COSY' 1 $sample_1 isotropic 36276 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36276 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36276 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36276 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 2 2 PHE H H 1 8.970 0.008 . 1 . . . . A 12 PHE H . 36276 1 2 . 1 . 1 2 2 PHE HA H 1 4.763 0.027 . 1 . . . . A 12 PHE HA . 36276 1 3 . 1 . 1 2 2 PHE HB2 H 1 2.597 0.005 . 2 . . . . A 12 PHE HB2 . 36276 1 4 . 1 . 1 2 2 PHE HB3 H 1 2.718 0.008 . 2 . . . . A 12 PHE HB3 . 36276 1 5 . 1 . 1 2 2 PHE HD1 H 1 7.086 0.002 . 1 . . . . A 12 PHE HD1 . 36276 1 6 . 1 . 1 2 2 PHE HD2 H 1 7.086 0.002 . 1 . . . . A 12 PHE HD2 . 36276 1 7 . 1 . 1 2 2 PHE HE1 H 1 7.175 0.003 . 1 . . . . A 12 PHE HE1 . 36276 1 8 . 1 . 1 2 2 PHE HE2 H 1 7.175 0.003 . 1 . . . . A 12 PHE HE2 . 36276 1 9 . 1 . 1 2 2 PHE CA C 13 56.952 0.041 . 1 . . . . A 12 PHE CA . 36276 1 10 . 1 . 1 2 2 PHE CB C 13 36.509 0.037 . 1 . . . . A 12 PHE CB . 36276 1 11 . 1 . 1 2 2 PHE CD1 C 13 131.429 0.000 . 1 . . . . A 12 PHE CD1 . 36276 1 12 . 1 . 1 2 2 PHE CD2 C 13 131.429 0.000 . 1 . . . . A 12 PHE CD2 . 36276 1 13 . 1 . 1 2 2 PHE N N 15 127.488 0.000 . 1 . . . . A 12 PHE N . 36276 1 14 . 1 . 1 3 3 ARG H H 1 8.300 0.010 . 1 . . . . A 13 ARG H . 36276 1 15 . 1 . 1 3 3 ARG HA H 1 4.062 0.021 . 1 . . . . A 13 ARG HA . 36276 1 16 . 1 . 1 3 3 ARG HB2 H 1 1.473 0.015 . 1 . . . . A 13 ARG HB2 . 36276 1 17 . 1 . 1 3 3 ARG HG2 H 1 1.184 0.014 . 2 . . . . A 13 ARG HG2 . 36276 1 18 . 1 . 1 3 3 ARG HG3 H 1 1.331 0.014 . 2 . . . . A 13 ARG HG3 . 36276 1 19 . 1 . 1 3 3 ARG HD2 H 1 2.979 0.009 . 2 . . . . A 13 ARG HD2 . 36276 1 20 . 1 . 1 3 3 ARG HD3 H 1 2.763 0.018 . 2 . . . . A 13 ARG HD3 . 36276 1 21 . 1 . 1 3 3 ARG HE H 1 6.796 0.012 . 1 . . . . A 13 ARG HE . 36276 1 22 . 1 . 1 3 3 ARG CA C 13 55.377 0.075 . 1 . . . . A 13 ARG CA . 36276 1 23 . 1 . 1 3 3 ARG CB C 13 30.757 0.000 . 1 . . . . A 13 ARG CB . 36276 1 24 . 1 . 1 3 3 ARG CG C 13 26.728 0.000 . 1 . . . . A 13 ARG CG . 36276 1 25 . 1 . 1 3 3 ARG CD C 13 43.014 0.000 . 1 . . . . A 13 ARG CD . 36276 1 26 . 1 . 1 4 4 SER H H 1 7.569 0.005 . 1 . . . . A 14 SER H . 36276 1 27 . 1 . 1 4 4 SER HA H 1 4.527 0.022 . 1 . . . . A 14 SER HA . 36276 1 28 . 1 . 1 4 4 SER HB2 H 1 3.640 0.006 . 2 . . . . A 14 SER HB2 . 36276 1 29 . 1 . 1 4 4 SER HB3 H 1 3.547 0.012 . 2 . . . . A 14 SER HB3 . 36276 1 30 . 1 . 1 4 4 SER CA C 13 63.330 0.000 . 1 . . . . A 14 SER CA . 36276 1 31 . 1 . 1 4 4 SER CB C 13 64.155 0.030 . 1 . . . . A 14 SER CB . 36276 1 32 . 1 . 1 4 4 SER N N 15 114.691 0.000 . 1 . . . . A 14 SER N . 36276 1 33 . 1 . 1 5 5 PRO HB2 H 1 2.049 0.019 . 2 . . . . A 15 PRO HB2 . 36276 1 34 . 1 . 1 5 5 PRO HB3 H 1 2.181 0.010 . 2 . . . . A 15 PRO HB3 . 36276 1 35 . 1 . 1 5 5 PRO HG2 H 1 1.883 0.009 . 2 . . . . A 15 PRO HG2 . 36276 1 36 . 1 . 1 5 5 PRO HG3 H 1 2.025 0.022 . 2 . . . . A 15 PRO HG3 . 36276 1 37 . 1 . 1 5 5 PRO HD2 H 1 3.650 0.010 . 2 . . . . A 15 PRO HD2 . 36276 1 38 . 1 . 1 5 5 PRO HD3 H 1 3.495 0.010 . 2 . . . . A 15 PRO HD3 . 36276 1 39 . 1 . 1 5 5 PRO CA C 13 62.667 0.008 . 1 . . . . A 15 PRO CA . 36276 1 40 . 1 . 1 5 5 PRO CB C 13 34.185 0.033 . 1 . . . . A 15 PRO CB . 36276 1 41 . 1 . 1 5 5 PRO CG C 13 24.023 0.049 . 1 . . . . A 15 PRO CG . 36276 1 42 . 1 . 1 5 5 PRO CD C 13 50.161 0.066 . 1 . . . . A 15 PRO CD . 36276 1 43 . 1 . 1 6 6 CYS H H 1 8.403 0.005 . 1 . . . . A 16 CYS H . 36276 1 44 . 1 . 1 6 6 CYS HA H 1 4.388 0.021 . 1 . . . . A 16 CYS HA . 36276 1 45 . 1 . 1 6 6 CYS HB2 H 1 2.587 0.015 . 2 . . . . A 16 CYS HB2 . 36276 1 46 . 1 . 1 6 6 CYS HB3 H 1 3.211 0.017 . 2 . . . . A 16 CYS HB3 . 36276 1 47 . 1 . 1 6 6 CYS CA C 13 51.754 0.000 . 1 . . . . A 16 CYS CA . 36276 1 48 . 1 . 1 6 6 CYS CB C 13 40.507 0.016 . 1 . . . . A 16 CYS CB . 36276 1 49 . 1 . 1 6 6 CYS N N 15 117.940 0.000 . 1 . . . . A 16 CYS N . 36276 1 50 . 1 . 1 7 7 PRO HA H 1 4.327 0.013 . 1 . . . . A 17 PRO HA . 36276 1 51 . 1 . 1 7 7 PRO HB2 H 1 1.771 0.018 . 2 . . . . A 17 PRO HB2 . 36276 1 52 . 1 . 1 7 7 PRO HB3 H 1 1.520 0.017 . 2 . . . . A 17 PRO HB3 . 36276 1 53 . 1 . 1 7 7 PRO HG2 H 1 0.037 0.023 . 2 . . . . A 17 PRO HG2 . 36276 1 54 . 1 . 1 7 7 PRO HG3 H 1 1.270 0.016 . 2 . . . . A 17 PRO HG3 . 36276 1 55 . 1 . 1 7 7 PRO HD2 H 1 3.160 0.013 . 2 . . . . A 17 PRO HD2 . 36276 1 56 . 1 . 1 7 7 PRO HD3 H 1 2.982 0.018 . 2 . . . . A 17 PRO HD3 . 36276 1 57 . 1 . 1 7 7 PRO CA C 13 63.314 0.080 . 1 . . . . A 17 PRO CA . 36276 1 58 . 1 . 1 7 7 PRO CB C 13 33.852 0.048 . 1 . . . . A 17 PRO CB . 36276 1 59 . 1 . 1 7 7 PRO CG C 13 22.564 0.052 . 1 . . . . A 17 PRO CG . 36276 1 60 . 1 . 1 7 7 PRO CD C 13 49.613 0.031 . 1 . . . . A 17 PRO CD . 36276 1 61 . 1 . 1 8 8 PRO HA H 1 4.400 0.017 . 1 . . . . A 18 PRO HA . 36276 1 62 . 1 . 1 8 8 PRO HB2 H 1 1.657 0.018 . 2 . . . . A 18 PRO HB2 . 36276 1 63 . 1 . 1 8 8 PRO HB3 H 1 1.848 0.022 . 2 . . . . A 18 PRO HB3 . 36276 1 64 . 1 . 1 8 8 PRO HG2 H 1 0.411 0.021 . 2 . . . . A 18 PRO HG2 . 36276 1 65 . 1 . 1 8 8 PRO HG3 H 1 1.422 0.019 . 2 . . . . A 18 PRO HG3 . 36276 1 66 . 1 . 1 8 8 PRO HD2 H 1 3.180 0.013 . 2 . . . . A 18 PRO HD2 . 36276 1 67 . 1 . 1 8 8 PRO HD3 H 1 3.235 0.015 . 2 . . . . A 18 PRO HD3 . 36276 1 68 . 1 . 1 8 8 PRO CA C 13 63.526 0.034 . 1 . . . . A 18 PRO CA . 36276 1 69 . 1 . 1 8 8 PRO CB C 13 33.923 0.018 . 1 . . . . A 18 PRO CB . 36276 1 70 . 1 . 1 8 8 PRO CG C 13 22.908 0.017 . 1 . . . . A 18 PRO CG . 36276 1 71 . 1 . 1 8 8 PRO CD C 13 49.798 0.066 . 1 . . . . A 18 PRO CD . 36276 1 72 . 1 . 1 9 9 PHE H H 1 8.951 0.009 . 1 . . . . A 19 PHE H . 36276 1 73 . 1 . 1 9 9 PHE HA H 1 4.763 0.023 . 1 . . . . A 19 PHE HA . 36276 1 74 . 1 . 1 9 9 PHE HB2 H 1 2.916 0.021 . 2 . . . . A 19 PHE HB2 . 36276 1 75 . 1 . 1 9 9 PHE HB3 H 1 2.788 0.019 . 2 . . . . A 19 PHE HB3 . 36276 1 76 . 1 . 1 9 9 PHE HD1 H 1 7.215 0.008 . 1 . . . . A 19 PHE HD1 . 36276 1 77 . 1 . 1 9 9 PHE HD2 H 1 7.215 0.008 . 1 . . . . A 19 PHE HD2 . 36276 1 78 . 1 . 1 9 9 PHE HE1 H 1 7.130 0.014 . 1 . . . . A 19 PHE HE1 . 36276 1 79 . 1 . 1 9 9 PHE HE2 H 1 7.130 0.014 . 1 . . . . A 19 PHE HE2 . 36276 1 80 . 1 . 1 9 9 PHE CA C 13 56.942 0.025 . 1 . . . . A 19 PHE CA . 36276 1 81 . 1 . 1 9 9 PHE CB C 13 36.500 0.044 . 1 . . . . A 19 PHE CB . 36276 1 82 . 1 . 1 9 9 PHE CD1 C 13 129.813 0.000 . 1 . . . . A 19 PHE CD1 . 36276 1 83 . 1 . 1 9 9 PHE CD2 C 13 129.813 0.000 . 1 . . . . A 19 PHE CD2 . 36276 1 84 . 1 . 1 9 9 PHE CE1 C 13 129.802 0.000 . 1 . . . . A 19 PHE CE1 . 36276 1 85 . 1 . 1 9 9 PHE CE2 C 13 129.802 0.000 . 1 . . . . A 19 PHE CE2 . 36276 1 86 . 1 . 1 9 9 PHE N N 15 127.489 0.000 . 1 . . . . A 19 PHE N . 36276 1 87 . 1 . 1 10 10 CYS H H 1 7.701 0.002 . 1 . . . . A 20 CYS H . 36276 1 88 . 1 . 1 10 10 CYS HA H 1 4.595 0.009 . 1 . . . . A 20 CYS HA . 36276 1 89 . 1 . 1 10 10 CYS HB2 H 1 2.741 0.013 . 2 . . . . A 20 CYS HB2 . 36276 1 90 . 1 . 1 10 10 CYS HB3 H 1 3.152 0.016 . 2 . . . . A 20 CYS HB3 . 36276 1 91 . 1 . 1 10 10 CYS CA C 13 54.078 0.031 . 1 . . . . A 20 CYS CA . 36276 1 92 . 1 . 1 10 10 CYS CB C 13 44.784 0.038 . 1 . . . . A 20 CYS CB . 36276 1 93 . 1 . 1 10 10 CYS N N 15 119.246 0.000 . 1 . . . . A 20 CYS N . 36276 1 94 . 1 . 1 11 11 NH2 N N 15 108.621 0.000 . 1 . . . . A 21 NH2 N . 36276 1 95 . 1 . 1 11 11 NH2 HN1 H 1 7.738 0.004 . 1 . . . . A 21 NH2 HN1 . 36276 1 96 . 1 . 1 11 11 NH2 HN2 H 1 7.076 0.015 . 1 . . . . A 21 NH2 HN2 . 36276 1 stop_ save_