################################### # 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 53708 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'RIPK3 PG chemical shifts' _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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-13C HSQC' . . . 53708 1 2 '2D 1H-1H TOCSY' . . . 53708 1 3 '2D 1H-1H NOESY' . . . 53708 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 2 $software_2 . . 53708 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 PRO HA H 1 4.45 0.01 . 1 . . . . . 419 PRO HA . 53708 1 2 . 1 . 1 2 2 PRO HB2 H 1 2.275 0.01 . 2 . . . . . 419 PRO HB2 . 53708 1 3 . 1 . 1 2 2 PRO HB3 H 1 1.995 0.01 . 2 . . . . . 419 PRO HB3 . 53708 1 4 . 1 . 1 2 2 PRO HG2 H 1 2.02 0.01 . 2 . . . . . 419 PRO HG2 . 53708 1 5 . 1 . 1 2 2 PRO HG3 H 1 2.02 0.01 . 2 . . . . . 419 PRO HG3 . 53708 1 6 . 1 . 1 2 2 PRO CA C 13 62.81 0.1 . 1 . . . . . 419 PRO CA . 53708 1 7 . 1 . 1 2 2 PRO CB C 13 32.83 0.1 . 1 . . . . . 419 PRO CB . 53708 1 8 . 1 . 1 3 3 GLY H H 1 8.45 0.01 . 1 . . . . . 420 GLY H . 53708 1 9 . 1 . 1 3 3 GLY HA2 H 1 4.10 0.01 . 2 . . . . . 420 GLY HA2 . 53708 1 10 . 1 . 1 3 3 GLY HA3 H 1 4.10 0.01 . 2 . . . . . 420 GLY HA3 . 53708 1 11 . 1 . 1 3 3 GLY CA C 13 44.43 0.1 . 1 . . . . . 420 GLY CA . 53708 1 12 . 1 . 1 4 4 PRO HA H 1 4.42 0.01 . 1 . . . . . 421 PRO HA . 53708 1 13 . 1 . 1 4 4 PRO HB2 H 1 2.293 0.01 . 2 . . . . . 421 PRO HB2 . 53708 1 14 . 1 . 1 4 4 PRO HB3 H 1 1.93 0.01 . 2 . . . . . 421 PRO HB3 . 53708 1 15 . 1 . 1 4 4 PRO CA C 13 63.3 0.1 . 1 . . . . . 421 PRO CA . 53708 1 16 . 1 . 1 5 5 ARG H H 1 8.67 0.01 . 1 . . . . . 422 ARG H . 53708 1 17 . 1 . 1 5 5 ARG HA H 1 4.35 0.01 . 1 . . . . . 422 ARG HA . 53708 1 18 . 1 . 1 5 5 ARG HB2 H 1 1.85 0.01 . 2 . . . . . 422 ARG HB2 . 53708 1 19 . 1 . 1 5 5 ARG HB3 H 1 1.80 0.01 . 2 . . . . . 422 ARG HB3 . 53708 1 20 . 1 . 1 5 5 ARG HG2 H 1 1.68 0.01 . 2 . . . . . 422 ARG HG2 . 53708 1 21 . 1 . 1 5 5 ARG HG3 H 1 1.68 0.01 . 2 . . . . . 422 ARG HG3 . 53708 1 22 . 1 . 1 5 5 ARG HD2 H 1 3.21 0.01 . 2 . . . . . 422 ARG HD2 . 53708 1 23 . 1 . 1 5 5 ARG HD3 H 1 3.21 0.01 . 2 . . . . . 422 ARG HD3 . 53708 1 24 . 1 . 1 5 5 ARG CA C 13 56.02 0.1 . 1 . . . . . 422 ARG CA . 53708 1 25 . 1 . 1 5 5 ARG CB C 13 30.65 0.1 . 1 . . . . . 422 ARG CB . 53708 1 26 . 1 . 1 5 5 ARG CG C 13 27.03 0.1 . 1 . . . . . 422 ARG CG . 53708 1 27 . 1 . 1 5 5 ARG CD C 13 43.09 0.1 . 1 . . . . . 422 ARG CD . 53708 1 28 . 1 . 1 6 6 GLY H H 1 8.46 0.1 . 1 . . . . . 423 GLY H . 53708 1 29 . 1 . 1 6 6 GLY HA2 H 1 3.95 0.01 . 2 . . . . . 423 GLY HA2 . 53708 1 30 . 1 . 1 6 6 GLY HA3 H 1 3.95 0.01 . 2 . . . . . 423 GLY HA3 . 53708 1 31 . 1 . 1 6 6 GLY CA C 13 45.06 0.1 . 1 . . . . . 423 GLY CA . 53708 1 32 . 1 . 1 7 7 ASN H H 1 8.56 0.01 . 1 . . . . . 424 ASN H . 53708 1 33 . 1 . 1 7 7 ASN HA H 1 4.71 0.01 . 1 . . . . . 424 ASN HA . 53708 1 34 . 1 . 1 7 7 ASN HB2 H 1 2.83 0.01 . 2 . . . . . 424 ASN HB2 . 53708 1 35 . 1 . 1 7 7 ASN HB3 H 1 2.79 0.01 . 2 . . . . . 424 ASN HB3 . 53708 1 36 . 1 . 1 7 7 ASN CA C 13 53.13 0.1 . 1 . . . . . 424 ASN CA . 53708 1 37 . 1 . 1 7 7 ASN CB C 13 38.56 0.1 . 1 . . . . . 424 ASN CB . 53708 1 38 . 1 . 1 8 8 GLN H H 1 8.64 0.01 . 1 . . . . . 425 GLN H . 53708 1 39 . 1 . 1 8 8 GLN HA H 1 4.31 0.01 . 1 . . . . . 425 GLN HA . 53708 1 40 . 1 . 1 8 8 GLN HB2 H 1 2.18 0.01 . 2 . . . . . 425 GLN HB2 . 53708 1 41 . 1 . 1 8 8 GLN HB3 H 1 2.02 0.01 . 2 . . . . . 425 GLN HB3 . 53708 1 42 . 1 . 1 8 8 GLN HG2 H 1 2.39 0.01 . 2 . . . . . 425 GLN HG2 . 53708 1 43 . 1 . 1 8 8 GLN HG3 H 1 2.39 0.01 . 2 . . . . . 425 GLN HG3 . 53708 1 44 . 1 . 1 8 8 GLN CA C 13 56.11 0.1 . 1 . . . . . 425 GLN CA . 53708 1 45 . 1 . 1 8 8 GLN CB C 13 29.11 0.1 . 1 . . . . . 425 GLN CB . 53708 1 46 . 1 . 1 8 8 GLN CG C 13 33.77 0.1 . 1 . . . . . 425 GLN CG . 53708 1 47 . 1 . 1 9 9 GLY H H 1 8.555 0.01 . 1 . . . . . 426 GLY H . 53708 1 48 . 1 . 1 9 9 GLY HA2 H 1 3.94 0.01 . 2 . . . . . 426 GLY HA2 . 53708 1 49 . 1 . 1 9 9 GLY HA3 H 1 3.94 0.01 . 2 . . . . . 426 GLY HA3 . 53708 1 50 . 1 . 1 9 9 GLY CA C 13 45.06 0.1 . 1 . . . . . 426 GLY CA . 53708 1 51 . 1 . 1 10 10 ALA H H 1 8.33 0.01 . 1 . . . . . 427 ALA H . 53708 1 52 . 1 . 1 10 10 ALA HA H 1 4.27 0.01 . 1 . . . . . 427 ALA HA . 53708 1 53 . 1 . 1 10 10 ALA HB1 H 1 1.40 0.01 . 1 . . . . . 427 ALA MB . 53708 1 54 . 1 . 1 10 10 ALA HB2 H 1 1.40 0.01 . 1 . . . . . 427 ALA MB . 53708 1 55 . 1 . 1 10 10 ALA HB3 H 1 1.40 0.01 . 1 . . . . . 427 ALA MB . 53708 1 56 . 1 . 1 10 10 ALA CA C 13 52.2 0.1 . 1 . . . . . 427 ALA CA . 53708 1 57 . 1 . 1 10 10 ALA CB C 13 19.33 0.1 . 1 . . . . . 427 ALA CB . 53708 1 stop_ save_