################################### # 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 30716 _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 NOESY' . . . 30716 1 2 '2D 1H-1H TOCSY' . . . 30716 1 3 '2D 1H-15N HSQC' . . . 30716 1 4 '2D 1H-13C HSQC' . . . 30716 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 PHE HA H 1 4.098 . . . . . . . A 1 PHE HA . 30716 1 2 . 1 . 1 1 1 PHE CA C 13 56.059 . . . . . . . A 1 PHE CA . 30716 1 3 . 1 . 1 1 1 PHE CB C 13 40.011 . . . . . . . A 1 PHE CB . 30716 1 4 . 1 . 1 2 2 PHE HA H 1 4.499 . . . . . . . A 2 PHE HA . 30716 1 5 . 1 . 1 2 2 PHE CA C 13 57.861 . . . . . . . A 2 PHE CA . 30716 1 6 . 1 . 1 2 2 PHE CB C 13 39.903 . . . . . . . A 2 PHE CB . 30716 1 7 . 1 . 1 2 2 PHE N N 15 120.039 . . . . . . . A 2 PHE N . 30716 1 8 . 1 . 1 3 3 SER HA H 1 4.248 . . . . . . . A 3 SER HA . 30716 1 9 . 1 . 1 3 3 SER CA C 13 57.497 . . . . . . . A 3 SER CA . 30716 1 10 . 1 . 1 3 3 SER CB C 13 64.109 . . . . . . . A 3 SER CB . 30716 1 11 . 1 . 1 3 3 SER N N 15 117.022 . . . . . . . A 3 SER N . 30716 1 12 . 1 . 1 4 4 LEU HA H 1 4.164 . . . . . . . A 4 LEU HA . 30716 1 13 . 1 . 1 4 4 LEU CA C 13 55.732 . . . . . . . A 4 LEU CA . 30716 1 14 . 1 . 1 4 4 LEU CB C 13 42.674 . . . . . . . A 4 LEU CB . 30716 1 15 . 1 . 1 4 4 LEU N N 15 124.030 . . . . . . . A 4 LEU N . 30716 1 16 . 1 . 1 5 5 ILE HA H 1 3.974 . . . . . . . A 5 ILE HA . 30716 1 17 . 1 . 1 5 5 ILE CA C 13 63.943 . . . . . . . A 5 ILE CA . 30716 1 18 . 1 . 1 5 5 ILE CB C 13 36.332 . . . . . . . A 5 ILE CB . 30716 1 19 . 1 . 1 5 5 ILE N N 15 118.891 . . . . . . . A 5 ILE N . 30716 1 20 . 1 . 1 6 6 PRO HA H 1 4.108 . . . . . . . A 6 PRO HA . 30716 1 21 . 1 . 1 6 6 PRO CA C 13 57.557 . . . . . . . A 6 PRO CA . 30716 1 22 . 1 . 1 6 6 PRO CB C 13 30.982 . . . . . . . A 6 PRO CB . 30716 1 23 . 1 . 1 7 7 SER HA H 1 4.180 . . . . . . . A 7 SER HA . 30716 1 24 . 1 . 1 7 7 SER CA C 13 61.117 . . . . . . . A 7 SER CA . 30716 1 25 . 1 . 1 7 7 SER CB C 13 63.407 . . . . . . . A 7 SER CB . 30716 1 26 . 1 . 1 7 7 SER N N 15 112.482 . . . . . . . A 7 SER N . 30716 1 27 . 1 . 1 8 8 LEU HA H 1 4.126 . . . . . . . A 8 LEU HA . 30716 1 28 . 1 . 1 8 8 LEU CA C 13 65.702 . . . . . . . A 8 LEU CA . 30716 1 29 . 1 . 1 8 8 LEU CB C 13 42.254 . . . . . . . A 8 LEU CB . 30716 1 30 . 1 . 1 8 8 LEU N N 15 124.380 . . . . . . . A 8 LEU N . 30716 1 31 . 1 . 1 9 9 VAL HA H 1 3.576 . . . . . . . A 9 VAL HA . 30716 1 32 . 1 . 1 9 9 VAL CA C 13 66.242 . . . . . . . A 9 VAL CA . 30716 1 33 . 1 . 1 9 9 VAL CB C 13 31.694 . . . . . . . A 9 VAL CB . 30716 1 34 . 1 . 1 9 9 VAL N N 15 118.418 . . . . . . . A 9 VAL N . 30716 1 35 . 1 . 1 10 10 GLY HA2 H 1 3.745 . . . . . . . A 10 GLY HA2 . 30716 1 36 . 1 . 1 10 10 GLY HA3 H 1 3.686 . . . . . . . A 10 GLY HA3 . 30716 1 37 . 1 . 1 10 10 GLY CA C 13 47.137 . . . . . . . A 10 GLY CA . 30716 1 38 . 1 . 1 10 10 GLY N N 15 105.560 . . . . . . . A 10 GLY N . 30716 1 39 . 1 . 1 11 11 GLY HA3 H 1 3.776 . . . . . . . A 11 GLY HA3 . 30716 1 40 . 1 . 1 11 11 GLY CA C 13 46.515 . . . . . . . A 11 GLY CA . 30716 1 41 . 1 . 1 11 11 GLY N N 15 109.267 . . . . . . . A 11 GLY N . 30716 1 42 . 1 . 1 12 12 LEU HA H 1 4.039 . . . . . . . A 12 LEU HA . 30716 1 43 . 1 . 1 12 12 LEU CA C 13 57.698 . . . . . . . A 12 LEU CA . 30716 1 44 . 1 . 1 12 12 LEU CB C 13 41.868 . . . . . . . A 12 LEU CB . 30716 1 45 . 1 . 1 12 12 LEU N N 15 123.974 . . . . . . . A 12 LEU N . 30716 1 46 . 1 . 1 13 13 ILE HA H 1 3.661 . . . . . . . A 13 ILE HA . 30716 1 47 . 1 . 1 13 13 ILE CA C 13 64.665 . . . . . . . A 13 ILE CA . 30716 1 48 . 1 . 1 13 13 ILE CB C 13 38.033 . . . . . . . A 13 ILE CB . 30716 1 49 . 1 . 1 13 13 ILE N N 15 117.855 . . . . . . . A 13 ILE N . 30716 1 50 . 1 . 1 14 14 SER HA H 1 4.081 . . . . . . . A 14 SER HA . 30716 1 51 . 1 . 1 14 14 SER CA C 13 61.219 . . . . . . . A 14 SER CA . 30716 1 52 . 1 . 1 14 14 SER CB C 13 62.771 . . . . . . . A 14 SER CB . 30716 1 53 . 1 . 1 14 14 SER N N 15 113.798 . . . . . . . A 14 SER N . 30716 1 54 . 1 . 1 15 15 ALA HA H 1 4.058 . . . . . . . A 15 ALA HA . 30716 1 55 . 1 . 1 15 15 ALA CA C 13 54.036 . . . . . . . A 15 ALA CA . 30716 1 56 . 1 . 1 15 15 ALA CB C 13 18.037 . . . . . . . A 15 ALA CB . 30716 1 57 . 1 . 1 15 15 ALA N N 15 124.041 . . . . . . . A 15 ALA N . 30716 1 58 . 1 . 1 16 16 PHE HA H 1 4.410 . . . . . . . A 16 PHE HA . 30716 1 59 . 1 . 1 16 16 PHE CA C 13 58.792 . . . . . . . A 16 PHE CA . 30716 1 60 . 1 . 1 16 16 PHE CB C 13 39.278 . . . . . . . A 16 PHE CB . 30716 1 61 . 1 . 1 16 16 PHE N N 15 116.971 . . . . . . . A 16 PHE N . 30716 1 62 . 1 . 1 17 17 LYS HA H 1 4.093 . . . . . . . A 17 LYS HA . 30716 1 63 . 1 . 1 17 17 LYS CA C 13 56.531 . . . . . . . A 17 LYS CA . 30716 1 64 . 1 . 1 17 17 LYS CB C 13 32.630 . . . . . . . A 17 LYS CB . 30716 1 65 . 1 . 1 17 17 LYS N N 15 122.904 . . . . . . . A 17 LYS N . 30716 1 stop_ save_