################################### # 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 36275 _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 36275 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36275 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36275 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36275 1 5 '2D 1H-13C HSQCTOCSY' 1 $sample_1 isotropic 36275 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 3.576 0.017 . 2 . . . . A 1 GLY HA2 . 36275 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.655 0.000 . 2 . . . . A 1 GLY HA3 . 36275 1 3 . 1 . 1 1 1 GLY CA C 13 42.934 0.002 . 1 . . . . A 1 GLY CA . 36275 1 4 . 1 . 1 2 2 PHE H H 1 8.423 0.011 . 1 . . . . A 2 PHE H . 36275 1 5 . 1 . 1 2 2 PHE HA H 1 4.449 0.015 . 1 . . . . A 2 PHE HA . 36275 1 6 . 1 . 1 2 2 PHE HB2 H 1 2.869 0.016 . 2 . . . . A 2 PHE HB2 . 36275 1 7 . 1 . 1 2 2 PHE HB3 H 1 2.923 0.011 . 2 . . . . A 2 PHE HB3 . 36275 1 8 . 1 . 1 2 2 PHE HD1 H 1 7.061 0.003 . 1 . . . . A 2 PHE HD1 . 36275 1 9 . 1 . 1 2 2 PHE HD2 H 1 7.061 0.003 . 1 . . . . A 2 PHE HD2 . 36275 1 10 . 1 . 1 2 2 PHE HE1 H 1 7.161 0.006 . 1 . . . . A 2 PHE HE1 . 36275 1 11 . 1 . 1 2 2 PHE HE2 H 1 7.161 0.006 . 1 . . . . A 2 PHE HE2 . 36275 1 12 . 1 . 1 2 2 PHE CA C 13 57.706 0.021 . 1 . . . . A 2 PHE CA . 36275 1 13 . 1 . 1 2 2 PHE CB C 13 39.714 0.016 . 1 . . . . A 2 PHE CB . 36275 1 14 . 1 . 1 2 2 PHE N N 15 117.941 0.000 . 1 . . . . A 2 PHE N . 36275 1 15 . 1 . 1 3 3 ARG H H 1 8.162 0.017 . 1 . . . . A 3 ARG H . 36275 1 16 . 1 . 1 3 3 ARG HA H 1 4.097 0.021 . 1 . . . . A 3 ARG HA . 36275 1 17 . 1 . 1 3 3 ARG HB2 H 1 1.573 0.021 . 2 . . . . A 3 ARG HB2 . 36275 1 18 . 1 . 1 3 3 ARG HB3 H 1 1.486 0.019 . 2 . . . . A 3 ARG HB3 . 36275 1 19 . 1 . 1 3 3 ARG HG2 H 1 1.336 0.020 . 2 . . . . A 3 ARG HG2 . 36275 1 20 . 1 . 1 3 3 ARG HG3 H 1 1.214 0.017 . 2 . . . . A 3 ARG HG3 . 36275 1 21 . 1 . 1 3 3 ARG HD2 H 1 2.975 0.018 . 2 . . . . A 3 ARG HD2 . 36275 1 22 . 1 . 1 3 3 ARG HD3 H 1 2.805 0.012 . 2 . . . . A 3 ARG HD3 . 36275 1 23 . 1 . 1 3 3 ARG HE H 1 6.978 0.013 . 1 . . . . A 3 ARG HE . 36275 1 24 . 1 . 1 3 3 ARG CA C 13 55.423 0.049 . 1 . . . . A 3 ARG CA . 36275 1 25 . 1 . 1 3 3 ARG CB C 13 30.802 0.048 . 1 . . . . A 3 ARG CB . 36275 1 26 . 1 . 1 3 3 ARG CG C 13 26.761 0.023 . 1 . . . . A 3 ARG CG . 36275 1 27 . 1 . 1 3 3 ARG CD C 13 43.029 0.035 . 1 . . . . A 3 ARG CD . 36275 1 28 . 1 . 1 3 3 ARG N N 15 123.812 0.000 . 1 . . . . A 3 ARG N . 36275 1 29 . 1 . 1 4 4 SER H H 1 8.198 0.010 . 1 . . . . A 4 SER H . 36275 1 30 . 1 . 1 4 4 SER HA H 1 4.456 0.019 . 1 . . . . A 4 SER HA . 36275 1 31 . 1 . 1 4 4 SER HB2 H 1 3.607 0.017 . 2 . . . . A 4 SER HB2 . 36275 1 32 . 1 . 1 4 4 SER HB3 H 1 3.570 0.013 . 2 . . . . A 4 SER HB3 . 36275 1 33 . 1 . 1 4 4 SER CA C 13 56.202 0.036 . 1 . . . . A 4 SER CA . 36275 1 34 . 1 . 1 4 4 SER CB C 13 63.064 0.029 . 1 . . . . A 4 SER CB . 36275 1 35 . 1 . 1 4 4 SER N N 15 119.305 0.000 . 1 . . . . A 4 SER N . 36275 1 36 . 1 . 1 5 5 PRO HA H 1 4.306 0.018 . 1 . . . . A 5 PRO HA . 36275 1 37 . 1 . 1 5 5 PRO HB2 H 1 2.082 0.021 . 2 . . . . A 5 PRO HB2 . 36275 1 38 . 1 . 1 5 5 PRO HB3 H 1 2.009 0.016 . 2 . . . . A 5 PRO HB3 . 36275 1 39 . 1 . 1 5 5 PRO HG2 H 1 1.945 0.021 . 2 . . . . A 5 PRO HG2 . 36275 1 40 . 1 . 1 5 5 PRO HG3 H 1 2.140 0.017 . 2 . . . . A 5 PRO HG3 . 36275 1 41 . 1 . 1 5 5 PRO HD2 H 1 3.699 0.017 . 2 . . . . A 5 PRO HD2 . 36275 1 42 . 1 . 1 5 5 PRO HD3 H 1 3.655 0.019 . 2 . . . . A 5 PRO HD3 . 36275 1 43 . 1 . 1 5 5 PRO CA C 13 63.171 0.067 . 1 . . . . A 5 PRO CA . 36275 1 44 . 1 . 1 5 5 PRO CB C 13 31.862 0.027 . 1 . . . . A 5 PRO CB . 36275 1 45 . 1 . 1 5 5 PRO CG C 13 27.095 0.012 . 1 . . . . A 5 PRO CG . 36275 1 46 . 1 . 1 5 5 PRO CD C 13 50.734 0.012 . 1 . . . . A 5 PRO CD . 36275 1 47 . 1 . 1 6 6 CYS H H 1 7.979 0.013 . 1 . . . . A 6 CYS H . 36275 1 48 . 1 . 1 6 6 CYS HA H 1 4.403 0.021 . 1 . . . . A 6 CYS HA . 36275 1 49 . 1 . 1 6 6 CYS HB2 H 1 3.115 0.017 . 2 . . . . A 6 CYS HB2 . 36275 1 50 . 1 . 1 6 6 CYS HB3 H 1 2.560 0.018 . 2 . . . . A 6 CYS HB3 . 36275 1 51 . 1 . 1 6 6 CYS CA C 13 51.761 0.074 . 1 . . . . A 6 CYS CA . 36275 1 52 . 1 . 1 6 6 CYS CB C 13 40.542 0.035 . 1 . . . . A 6 CYS CB . 36275 1 53 . 1 . 1 6 6 CYS N N 15 117.557 0.000 . 1 . . . . A 6 CYS N . 36275 1 54 . 1 . 1 7 7 PRO HA H 1 4.749 0.018 . 1 . . . . A 7 PRO HA . 36275 1 55 . 1 . 1 7 7 PRO HB2 H 1 2.258 0.025 . 2 . . . . A 7 PRO HB2 . 36275 1 56 . 1 . 1 7 7 PRO HB3 H 1 1.798 0.022 . 2 . . . . A 7 PRO HB3 . 36275 1 57 . 1 . 1 7 7 PRO HG2 H 1 1.653 0.021 . 2 . . . . A 7 PRO HG2 . 36275 1 58 . 1 . 1 7 7 PRO HG3 H 1 1.778 0.026 . 2 . . . . A 7 PRO HG3 . 36275 1 59 . 1 . 1 7 7 PRO HD2 H 1 3.464 0.019 . 2 . . . . A 7 PRO HD2 . 36275 1 60 . 1 . 1 7 7 PRO HD3 H 1 3.333 0.022 . 2 . . . . A 7 PRO HD3 . 36275 1 61 . 1 . 1 7 7 PRO CA C 13 62.892 0.039 . 1 . . . . A 7 PRO CA . 36275 1 62 . 1 . 1 7 7 PRO CB C 13 33.011 0.029 . 1 . . . . A 7 PRO CB . 36275 1 63 . 1 . 1 7 7 PRO CG C 13 24.453 0.022 . 1 . . . . A 7 PRO CG . 36275 1 64 . 1 . 1 7 7 PRO CD C 13 50.021 0.034 . 1 . . . . A 7 PRO CD . 36275 1 65 . 1 . 1 8 8 PRO HA H 1 4.400 0.017 . 1 . . . . A 8 PRO HA . 36275 1 66 . 1 . 1 8 8 PRO HB2 H 1 1.657 0.018 . 2 . . . . A 8 PRO HB2 . 36275 1 67 . 1 . 1 8 8 PRO HB3 H 1 1.848 0.022 . 2 . . . . A 8 PRO HB3 . 36275 1 68 . 1 . 1 8 8 PRO HG2 H 1 0.411 0.021 . 2 . . . . A 8 PRO HG2 . 36275 1 69 . 1 . 1 8 8 PRO HG3 H 1 1.422 0.019 . 2 . . . . A 8 PRO HG3 . 36275 1 70 . 1 . 1 8 8 PRO HD2 H 1 3.180 0.013 . 2 . . . . A 8 PRO HD2 . 36275 1 71 . 1 . 1 8 8 PRO HD3 H 1 3.235 0.015 . 2 . . . . A 8 PRO HD3 . 36275 1 72 . 1 . 1 8 8 PRO CA C 13 63.526 0.034 . 1 . . . . A 8 PRO CA . 36275 1 73 . 1 . 1 8 8 PRO CB C 13 33.923 0.018 . 1 . . . . A 8 PRO CB . 36275 1 74 . 1 . 1 8 8 PRO CG C 13 22.908 0.017 . 1 . . . . A 8 PRO CG . 36275 1 75 . 1 . 1 8 8 PRO CD C 13 49.798 0.066 . 1 . . . . A 8 PRO CD . 36275 1 76 . 1 . 1 9 9 PHE H H 1 8.951 0.009 . 1 . . . . A 9 PHE H . 36275 1 77 . 1 . 1 9 9 PHE HA H 1 4.763 0.023 . 1 . . . . A 9 PHE HA . 36275 1 78 . 1 . 1 9 9 PHE HB2 H 1 2.916 0.021 . 2 . . . . A 9 PHE HB2 . 36275 1 79 . 1 . 1 9 9 PHE HB3 H 1 2.788 0.019 . 2 . . . . A 9 PHE HB3 . 36275 1 80 . 1 . 1 9 9 PHE HD1 H 1 7.215 0.008 . 1 . . . . A 9 PHE HD1 . 36275 1 81 . 1 . 1 9 9 PHE HD2 H 1 7.215 0.008 . 1 . . . . A 9 PHE HD2 . 36275 1 82 . 1 . 1 9 9 PHE HE1 H 1 7.130 0.014 . 1 . . . . A 9 PHE HE1 . 36275 1 83 . 1 . 1 9 9 PHE HE2 H 1 7.130 0.014 . 1 . . . . A 9 PHE HE2 . 36275 1 84 . 1 . 1 9 9 PHE CA C 13 56.942 0.025 . 1 . . . . A 9 PHE CA . 36275 1 85 . 1 . 1 9 9 PHE CB C 13 36.500 0.044 . 1 . . . . A 9 PHE CB . 36275 1 86 . 1 . 1 9 9 PHE CD1 C 13 129.813 0.000 . 1 . . . . A 9 PHE CD1 . 36275 1 87 . 1 . 1 9 9 PHE CD2 C 13 129.813 0.000 . 1 . . . . A 9 PHE CD2 . 36275 1 88 . 1 . 1 9 9 PHE CE1 C 13 129.802 0.000 . 1 . . . . A 9 PHE CE1 . 36275 1 89 . 1 . 1 9 9 PHE CE2 C 13 129.802 0.000 . 1 . . . . A 9 PHE CE2 . 36275 1 90 . 1 . 1 9 9 PHE N N 15 127.489 0.000 . 1 . . . . A 9 PHE N . 36275 1 91 . 1 . 1 10 10 CYS H H 1 7.868 0.007 . 1 . . . . A 10 CYS H . 36275 1 92 . 1 . 1 10 10 CYS HA H 1 4.565 0.026 . 1 . . . . A 10 CYS HA . 36275 1 93 . 1 . 1 10 10 CYS HB2 H 1 3.165 0.022 . 2 . . . . A 10 CYS HB2 . 36275 1 94 . 1 . 1 10 10 CYS HB3 H 1 2.756 0.020 . 2 . . . . A 10 CYS HB3 . 36275 1 95 . 1 . 1 10 10 CYS CA C 13 54.078 0.035 . 1 . . . . A 10 CYS CA . 36275 1 96 . 1 . 1 10 10 CYS CB C 13 44.778 0.035 . 1 . . . . A 10 CYS CB . 36275 1 97 . 1 . 1 10 10 CYS N N 15 121.536 0.000 . 1 . . . . A 10 CYS N . 36275 1 98 . 1 . 1 11 11 NH2 N N 15 108.475 0.000 . 1 . . . . A 11 NH2 N . 36275 1 99 . 1 . 1 11 11 NH2 HN1 H 1 7.572 0.005 . 1 . . . . A 11 NH2 HN1 . 36275 1 100 . 1 . 1 11 11 NH2 HN2 H 1 7.075 0.015 . 1 . . . . A 11 NH2 HN2 . 36275 1 stop_ save_