################################### # 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 51593 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name P2-6 _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' . . . 51593 1 2 '2D 1H-1H NOESY' . . . 51593 1 3 '2D 1H-13C HSQC' . . . 51593 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51593 1 2 $software_2 . . 51593 1 3 $software_3 . . 51593 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 6 6 SER H H 1 8.538 0.000 . 1 . . . . . 6 SER H . 51593 1 2 . 1 . 1 6 6 SER HA H 1 4.398 0.001 . 1 . . . . . 6 SER HA . 51593 1 3 . 1 . 1 6 6 SER HB2 H 1 3.883 0.000 . 2 . . . . . 6 SER HB2 . 51593 1 4 . 1 . 1 6 6 SER HB3 H 1 3.915 0.001 . 2 . . . . . 6 SER HB3 . 51593 1 5 . 1 . 1 6 6 SER CA C 13 58.792 0.000 . 1 . . . . . 6 SER CA . 51593 1 6 . 1 . 1 6 6 SER CB C 13 63.492 0.002 . 1 . . . . . 6 SER CB . 51593 1 7 . 1 . 1 7 7 LEU H H 1 8.421 0.000 . 1 . . . . . 7 LEU H . 51593 1 8 . 1 . 1 7 7 LEU HA H 1 4.318 0.001 . 1 . . . . . 7 LEU HA . 51593 1 9 . 1 . 1 7 7 LEU HB2 H 1 1.635 0.002 . 1 . . . . . 7 LEU HB2 . 51593 1 10 . 1 . 1 7 7 LEU HG H 1 1.633 0.000 . 1 . . . . . 7 LEU HG . 51593 1 11 . 1 . 1 7 7 LEU HD11 H 1 0.882 0.000 . 2 . . . . . 7 LEU HD11 . 51593 1 12 . 1 . 1 7 7 LEU HD12 H 1 0.882 0.000 . 2 . . . . . 7 LEU HD12 . 51593 1 13 . 1 . 1 7 7 LEU HD13 H 1 0.882 0.000 . 2 . . . . . 7 LEU HD13 . 51593 1 14 . 1 . 1 7 7 LEU HD21 H 1 0.941 0.001 . 2 . . . . . 7 LEU HD21 . 51593 1 15 . 1 . 1 7 7 LEU HD22 H 1 0.941 0.001 . 2 . . . . . 7 LEU HD22 . 51593 1 16 . 1 . 1 7 7 LEU HD23 H 1 0.941 0.001 . 2 . . . . . 7 LEU HD23 . 51593 1 17 . 1 . 1 7 7 LEU CA C 13 55.898 0.000 . 1 . . . . . 7 LEU CA . 51593 1 18 . 1 . 1 7 7 LEU CB C 13 42.080 0.000 . 1 . . . . . 7 LEU CB . 51593 1 19 . 1 . 1 7 7 LEU CG C 13 26.978 0.000 . 1 . . . . . 7 LEU CG . 51593 1 20 . 1 . 1 7 7 LEU CD1 C 13 23.642 0.000 . 2 . . . . . 7 LEU CD1 . 51593 1 21 . 1 . 1 7 7 LEU CD2 C 13 24.693 0.000 . 2 . . . . . 7 LEU CD2 . 51593 1 22 . 1 . 1 8 8 ALA H H 1 8.292 0.000 . 1 . . . . . 8 ALA H . 51593 1 23 . 1 . 1 8 8 ALA HA H 1 4.241 0.000 . 1 . . . . . 8 ALA HA . 51593 1 24 . 1 . 1 8 8 ALA HB1 H 1 1.389 0.002 . 1 . . . . . 8 ALA HB1 . 51593 1 25 . 1 . 1 8 8 ALA HB2 H 1 1.389 0.002 . 1 . . . . . 8 ALA HB2 . 51593 1 26 . 1 . 1 8 8 ALA HB3 H 1 1.389 0.002 . 1 . . . . . 8 ALA HB3 . 51593 1 27 . 1 . 1 8 8 ALA CB C 13 18.702 0.000 . 1 . . . . . 8 ALA CB . 51593 1 28 . 1 . 1 9 9 LEU H H 1 8.195 0.002 . 1 . . . . . 9 LEU H . 51593 1 29 . 1 . 1 9 9 LEU HA H 1 4.272 0.000 . 1 . . . . . 9 LEU HA . 51593 1 30 . 1 . 1 9 9 LEU HB2 H 1 1.639 0.004 . 1 . . . . . 9 LEU HB2 . 51593 1 31 . 1 . 1 9 9 LEU HG H 1 1.643 0.000 . 1 . . . . . 9 LEU HG . 51593 1 32 . 1 . 1 9 9 LEU HD11 H 1 0.888 0.002 . 2 . . . . . 9 LEU HD11 . 51593 1 33 . 1 . 1 9 9 LEU HD12 H 1 0.888 0.002 . 2 . . . . . 9 LEU HD12 . 51593 1 34 . 1 . 1 9 9 LEU HD13 H 1 0.888 0.002 . 2 . . . . . 9 LEU HD13 . 51593 1 35 . 1 . 1 9 9 LEU HD21 H 1 0.942 0.000 . 2 . . . . . 9 LEU HD21 . 51593 1 36 . 1 . 1 9 9 LEU HD22 H 1 0.942 0.000 . 2 . . . . . 9 LEU HD22 . 51593 1 37 . 1 . 1 9 9 LEU HD23 H 1 0.942 0.000 . 2 . . . . . 9 LEU HD23 . 51593 1 38 . 1 . 1 9 9 LEU CA C 13 55.998 0.000 . 1 . . . . . 9 LEU CA . 51593 1 39 . 1 . 1 9 9 LEU CB C 13 42.075 0.000 . 1 . . . . . 9 LEU CB . 51593 1 40 . 1 . 1 9 9 LEU CG C 13 26.978 0.000 . 1 . . . . . 9 LEU CG . 51593 1 41 . 1 . 1 9 9 LEU CD1 C 13 23.675 0.000 . 2 . . . . . 9 LEU CD1 . 51593 1 42 . 1 . 1 9 9 LEU CD2 C 13 24.695 0.000 . 2 . . . . . 9 LEU CD2 . 51593 1 43 . 1 . 1 10 10 ALA H H 1 8.268 0.001 . 1 . . . . . 10 ALA H . 51593 1 44 . 1 . 1 10 10 ALA HA H 1 4.238 0.000 . 1 . . . . . 10 ALA HA . 51593 1 45 . 1 . 1 10 10 ALA HB1 H 1 1.435 0.001 . 1 . . . . . 10 ALA HB1 . 51593 1 46 . 1 . 1 10 10 ALA HB2 H 1 1.435 0.001 . 1 . . . . . 10 ALA HB2 . 51593 1 47 . 1 . 1 10 10 ALA HB3 H 1 1.435 0.001 . 1 . . . . . 10 ALA HB3 . 51593 1 48 . 1 . 1 10 10 ALA CA C 13 53.158 0.000 . 1 . . . . . 10 ALA CA . 51593 1 49 . 1 . 1 10 10 ALA CB C 13 18.715 0.000 . 1 . . . . . 10 ALA CB . 51593 1 50 . 1 . 1 11 11 GLN HA H 1 4.222 0.000 . 1 . . . . . 11 GLN HA . 51593 1 51 . 1 . 1 11 11 GLN CA C 13 56.579 0.000 . 1 . . . . . 11 GLN CA . 51593 1 52 . 1 . 1 13 13 GLN HA H 1 4.226 0.000 . 1 . . . . . 13 GLN HA . 51593 1 53 . 1 . 1 13 13 GLN CA C 13 56.595 0.000 . 1 . . . . . 13 GLN CA . 51593 1 54 . 1 . 1 17 17 LYS H H 1 8.209 0.001 . 1 . . . . . 17 LYS H . 51593 1 55 . 1 . 1 17 17 LYS HA H 1 4.197 0.001 . 1 . . . . . 17 LYS HA . 51593 1 56 . 1 . 1 17 17 LYS HB2 H 1 1.707 0.001 . 1 . . . . . 17 LYS HB2 . 51593 1 57 . 1 . 1 17 17 LYS HG2 H 1 1.307 0.000 . 2 . . . . . 17 LYS HG2 . 51593 1 58 . 1 . 1 17 17 LYS HG3 H 1 1.355 0.000 . 2 . . . . . 17 LYS HG3 . 51593 1 59 . 1 . 1 17 17 LYS HE2 H 1 2.920 0.001 . 1 . . . . . 17 LYS HE2 . 51593 1 60 . 1 . 1 17 17 LYS CA C 13 56.286 0.000 . 1 . . . . . 17 LYS CA . 51593 1 61 . 1 . 1 17 17 LYS CB C 13 33.089 0.000 . 1 . . . . . 17 LYS CB . 51593 1 62 . 1 . 1 17 17 LYS CG C 13 24.762 0.000 . 1 . . . . . 17 LYS CG . 51593 1 63 . 1 . 1 17 17 LYS CE C 13 42.104 0.000 . 1 . . . . . 17 LYS CE . 51593 1 64 . 1 . 1 18 18 LYS H H 1 8.352 0.001 . 1 . . . . . 18 LYS H . 51593 1 65 . 1 . 1 18 18 LYS HA H 1 4.284 0.000 . 1 . . . . . 18 LYS HA . 51593 1 66 . 1 . 1 18 18 LYS HB2 H 1 1.782 0.000 . 2 . . . . . 18 LYS HB2 . 51593 1 67 . 1 . 1 18 18 LYS HB3 H 1 1.658 0.003 . 2 . . . . . 18 LYS HB3 . 51593 1 68 . 1 . 1 18 18 LYS HG2 H 1 1.336 0.001 . 1 . . . . . 18 LYS HG2 . 51593 1 69 . 1 . 1 18 18 LYS HE2 H 1 2.977 0.001 . 1 . . . . . 18 LYS HE2 . 51593 1 70 . 1 . 1 18 18 LYS CA C 13 56.096 0.000 . 1 . . . . . 18 LYS CA . 51593 1 71 . 1 . 1 18 18 LYS CB C 13 33.257 0.012 . 1 . . . . . 18 LYS CB . 51593 1 72 . 1 . 1 18 18 LYS CG C 13 24.726 0.000 . 1 . . . . . 18 LYS CG . 51593 1 73 . 1 . 1 18 18 LYS CE C 13 42.113 0.000 . 1 . . . . . 18 LYS CE . 51593 1 74 . 1 . 1 19 19 TYR H H 1 7.861 0.002 . 1 . . . . . 19 TYR H . 51593 1 75 . 1 . 1 19 19 TYR HA H 1 4.370 0.001 . 1 . . . . . 19 TYR HA . 51593 1 76 . 1 . 1 19 19 TYR HB2 H 1 2.854 0.000 . 2 . . . . . 19 TYR HB2 . 51593 1 77 . 1 . 1 19 19 TYR HB3 H 1 3.089 0.000 . 2 . . . . . 19 TYR HB3 . 51593 1 78 . 1 . 1 19 19 TYR CA C 13 59.191 0.000 . 1 . . . . . 19 TYR CA . 51593 1 79 . 1 . 1 19 19 TYR CB C 13 39.539 0.003 . 1 . . . . . 19 TYR CB . 51593 1 stop_ save_