################################### # 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 30341 _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 TOCSY' . . . 30341 1 2 '2D 1H-1H NOESY' . . . 30341 1 3 '2D 1H-1H COSY' . . . 30341 1 4 '2D 1H-13C HMBC' . . . 30341 1 5 '2D 1H-13C HSQC' . . . 30341 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 ASP HA H 1 4.200 0.001 . 1 . . 6 . A 1 ASP HA . 30341 1 2 . 1 1 1 1 ASP HB2 H 1 2.685 0.005 . 2 . . 18 . A 1 ASP HB2 . 30341 1 3 . 1 1 1 1 ASP HB3 H 1 2.910 0.002 . 2 . . 19 . A 1 ASP HB3 . 30341 1 4 . 1 1 1 1 ASP H H 1 8.204 0.0 . 1 . . 5 . A 1 ASP H . 30341 1 5 . 1 1 1 1 ASP C C 13 170.591 . . 1 . . 51 . A 1 ASP C . 30341 1 6 . 1 1 1 1 ASP CB C 13 36.483 . . 1 . . 67 . A 1 ASP CB . 30341 1 7 . 1 1 2 2 LEU H H 1 7.473 0.001 . 1 . . 9 . A 2 LEU H . 30341 1 8 . 1 1 2 2 LEU HA H 1 4.202 0.003 . 1 . . 10 . A 2 LEU HA . 30341 1 9 . 1 1 2 2 LEU HB2 H 1 2.352 0.003 . 2 . . 27 . A 2 LEU HB2 . 30341 1 10 . 1 1 2 2 LEU HB3 H 1 1.353 0.007 . 2 . . 38 . A 2 LEU HB3 . 30341 1 11 . 1 1 2 2 LEU HG H 1 1.743 0.004 . 1 . . 45 . A 2 LEU HG . 30341 1 12 . 1 1 2 2 LEU HD11 H 1 0.871 0.006 . 1 . . 39 . A 2 LEU HD11 . 30341 1 13 . 1 1 2 2 LEU HD12 H 1 0.871 0.006 . 1 . . 39 . A 2 LEU HD12 . 30341 1 14 . 1 1 2 2 LEU HD13 H 1 0.871 0.006 . 1 . . 39 . A 2 LEU HD13 . 30341 1 15 . 1 1 2 2 LEU CA C 13 52.288 0.029 . 1 . . 55 . A 2 LEU CA . 30341 1 16 . 1 1 2 2 LEU CB C 13 41.259 . . 1 . . 77 . A 2 LEU CB . 30341 1 17 . 1 1 2 2 LEU CG C 13 25.386 . . 1 . . 76 . A 2 LEU CG . 30341 1 18 . 1 1 3 3 PHE H H 1 7.899 0.001 . 1 . . 11 . A 3 PHE H . 30341 1 19 . 1 1 3 3 PHE HA H 1 4.287 0.002 . 1 . . 12 . A 3 PHE HA . 30341 1 20 . 1 1 3 3 PHE HB2 H 1 2.933 0.002 . 2 . . 22 . A 3 PHE HB2 . 30341 1 21 . 1 1 3 3 PHE HB3 H 1 2.998 0.005 . 2 . . 23 . A 3 PHE HB3 . 30341 1 22 . 1 1 3 3 PHE HD1 H 1 7.033 0.002 . 1 . . 29 . A 3 PHE HD1 . 30341 1 23 . 1 1 3 3 PHE HD2 H 1 7.033 0.002 . 1 . . 29 . A 3 PHE HD2 . 30341 1 24 . 1 1 3 3 PHE HE1 H 1 7.120 0.001 . 1 . . 28 . A 3 PHE HE1 . 30341 1 25 . 1 1 3 3 PHE HE2 H 1 7.120 0.001 . 1 . . 28 . A 3 PHE HE2 . 30341 1 26 . 1 1 3 3 PHE HZ H 1 7.204 0.003 . 1 . . 30 . A 3 PHE HZ . 30341 1 27 . 1 1 3 3 PHE C C 13 173.620 . . 1 . . 48 . A 3 PHE C . 30341 1 28 . 1 1 3 3 PHE CA C 13 58.043 . . 1 . . 58 . A 3 PHE CA . 30341 1 29 . 1 1 3 3 PHE CB C 13 38.831 . . 1 . . 64 . A 3 PHE CB . 30341 1 30 . 1 1 3 3 PHE CZ C 13 127.958 . . 1 . . 75 . A 3 PHE CZ . 30341 1 31 . 1 1 4 4 VAL H H 1 7.276 0.001 . 1 . . 7 . A 4 VAL H . 30341 1 32 . 1 1 4 4 VAL HA H 1 4.012 0.003 . 1 . . 8 . A 4 VAL HA . 30341 1 33 . 1 1 4 4 VAL HB H 1 1.946 0.001 . 1 . . 24 . A 4 VAL HB . 30341 1 34 . 1 1 4 4 VAL HG11 H 1 0.845 . . 2 . . 25 . A 4 VAL HG11 . 30341 1 35 . 1 1 4 4 VAL HG12 H 1 0.845 . . 2 . . 25 . A 4 VAL HG12 . 30341 1 36 . 1 1 4 4 VAL HG13 H 1 0.845 . . 2 . . 25 . A 4 VAL HG13 . 30341 1 37 . 1 1 4 4 VAL HG21 H 1 0.886 0.002 . 2 . . 26 . A 4 VAL HG21 . 30341 1 38 . 1 1 4 4 VAL HG22 H 1 0.886 0.002 . 2 . . 26 . A 4 VAL HG22 . 30341 1 39 . 1 1 4 4 VAL HG23 H 1 0.886 0.002 . 2 . . 26 . A 4 VAL HG23 . 30341 1 40 . 1 1 4 4 VAL C C 13 172.944 0.006 . 1 . . 47 . A 4 VAL C . 30341 1 41 . 1 1 4 4 VAL CA C 13 56.892 . . 1 . . 56 . A 4 VAL CA . 30341 1 42 . 1 1 5 5 PRO HA H 1 4.854 0.003 . 1 . . 34 . A 5 PRO HA . 30341 1 43 . 1 1 5 5 PRO HB2 H 1 2.319 0.002 . 1 . . 36 . A 5 PRO HB2 . 30341 1 44 . 1 1 5 5 PRO HG2 H 1 1.791 0.004 . 1 . . 37 . A 5 PRO HG2 . 30341 1 45 . 1 1 5 5 PRO HD2 H 1 3.625 0.001 . 1 . . 35 . A 5 PRO HD2 . 30341 1 46 . 1 1 5 5 PRO CA C 13 60.061 . . 1 . . 60 . A 5 PRO CA . 30341 1 47 . 1 1 5 5 PRO CB C 13 31.948 0.0 . 1 . . 71 . A 5 PRO CB . 30341 1 48 . 1 1 5 5 PRO CG C 13 22.982 0.016 . 1 . . 72 . A 5 PRO CG . 30341 1 49 . 1 1 5 5 PRO CD C 13 47.620 . . 1 . . 65 . A 5 PRO CD . 30341 1 50 . 1 1 6 6 PRO HA H 1 4.639 0.003 . 1 . . 15 . A 6 PRO HA . 30341 1 51 . 1 1 6 6 PRO HB2 H 1 1.774 0.001 . 2 . . 16 . A 6 PRO HB2 . 30341 1 52 . 1 1 6 6 PRO HB3 H 1 1.937 0.004 . 2 . . 32 . A 6 PRO HB3 . 30341 1 53 . 1 1 6 6 PRO HG2 H 1 2.133 0.001 . 2 . . 31 . A 6 PRO HG2 . 30341 1 54 . 1 1 6 6 PRO HG3 H 1 1.999 0.001 . 2 . . 44 . A 6 PRO HG3 . 30341 1 55 . 1 1 6 6 PRO HD2 H 1 3.565 0.002 . 1 . . 33 . A 6 PRO HD2 . 30341 1 56 . 1 1 6 6 PRO CA C 13 60.875 . . 1 . . 61 . A 6 PRO CA . 30341 1 57 . 1 1 6 6 PRO CB C 13 33.901 . . 1 . . 69 . A 6 PRO CB . 30341 1 58 . 1 1 6 6 PRO CG C 13 26.734 . . 1 . . 78 . A 6 PRO CG . 30341 1 59 . 1 1 6 6 PRO CD C 13 48.094 . . 1 . . 66 . A 6 PRO CD . 30341 1 60 . 1 1 7 7 ILE H H 1 7.981 0.001 . 1 . . 13 . A 7 ILE H . 30341 1 61 . 1 1 7 7 ILE HA H 1 4.299 0.002 . 1 . . 14 . A 7 ILE HA . 30341 1 62 . 1 1 7 7 ILE HB H 1 1.570 0.003 . 1 . . 41 . A 7 ILE HB . 30341 1 63 . 1 1 7 7 ILE HG12 H 1 0.869 0.0 . 2 . . 40 . A 7 ILE HG12 . 30341 1 64 . 1 1 7 7 ILE HG13 H 1 0.784 0.005 . 2 . . 43 . A 7 ILE HG13 . 30341 1 65 . 1 1 7 7 ILE HG21 H 1 0.719 0.003 . 1 . . 42 . A 7 ILE HG21 . 30341 1 66 . 1 1 7 7 ILE HG22 H 1 0.719 0.003 . 1 . . 42 . A 7 ILE HG22 . 30341 1 67 . 1 1 7 7 ILE HG23 H 1 0.719 0.003 . 1 . . 42 . A 7 ILE HG23 . 30341 1 68 . 1 1 7 7 ILE HD11 H 1 1.322 0.002 . 1 . . 46 . A 7 ILE HD11 . 30341 1 69 . 1 1 7 7 ILE HD12 H 1 1.322 0.002 . 1 . . 46 . A 7 ILE HD12 . 30341 1 70 . 1 1 7 7 ILE HD13 H 1 1.322 0.002 . 1 . . 46 . A 7 ILE HD13 . 30341 1 71 . 1 1 7 7 ILE C C 13 171.788 . . 1 . . 49 . A 7 ILE C . 30341 1 72 . 1 1 7 7 ILE CA C 13 57.552 . . 1 . . 59 . A 7 ILE CA . 30341 1 73 . 1 1 7 7 ILE CB C 13 39.939 0.045 . 1 . . 73 . A 7 ILE CB . 30341 1 74 . 1 1 7 7 ILE CG1 C 13 23.209 . . 1 . . 79 . A 7 ILE CG1 . 30341 1 75 . 1 1 7 7 ILE CG2 C 13 16.618 . . 1 . . 52 . A 7 ILE CG2 . 30341 1 76 . 1 1 8 8 ASP H H 1 9.004 0.001 . 1 . . 1 . A 8 ASP H . 30341 1 77 . 1 1 8 8 ASP HA H 1 3.896 0.003 . 1 . . 4 . A 8 ASP HA . 30341 1 78 . 1 1 8 8 ASP HB2 H 1 2.602 0.003 . 2 . . 20 . A 8 ASP HB2 . 30341 1 79 . 1 1 8 8 ASP HB3 H 1 2.913 0.008 . 2 . . 21 . A 8 ASP HB3 . 30341 1 80 . 1 1 8 8 ASP CA C 13 53.386 0.03 . 1 . . 57 . A 8 ASP CA . 30341 1 81 . 1 1 8 8 ASP CB C 13 35.775 0.016 . 1 . . 68 . A 8 ASP CB . 30341 1 stop_ save_