################################### # 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 53707 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'RIPK3 peptide R437-T445' _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 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 aliphatic' . . . 53707 1 2 '2D 1H-1H NOESY' . . . 53707 1 3 '2D 1H-1H TOCSY' . . . 53707 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 . . 53707 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 ARG H H 1 8.44 0.01 . 1 . . . . . 437 ARG H . 53707 1 2 . 1 . 1 2 2 ARG HA H 1 4.35 0.01 . 1 . . . . . 437 ARG HA . 53707 1 3 . 1 . 1 2 2 ARG HB2 H 1 1.81 0.01 . 2 . . . . . 437 ARG HB2 . 53707 1 4 . 1 . 1 2 2 ARG HB3 H 1 1.81 0.01 . 2 . . . . . 437 ARG HB3 . 53707 1 5 . 1 . 1 2 2 ARG CA C 13 55.96 0.10 . 1 . . . . . 437 ARG CA . 53707 1 6 . 1 . 1 3 3 THR H H 1 8.54 0.01 . 1 . . . . . 438 THR H . 53707 1 7 . 1 . 1 3 3 THR HA H 1 4.56 0.01 . 1 . . . . . 438 THR HA . 53707 1 8 . 1 . 1 3 3 THR HB H 1 4.14 0.01 . 1 . . . . . 438 THR HB . 53707 1 9 . 1 . 1 3 3 THR HG21 H 1 1.26 0.01 . 1 . . . . . 438 THR MG . 53707 1 10 . 1 . 1 3 3 THR HG22 H 1 1.26 0.01 . 1 . . . . . 438 THR MG . 53707 1 11 . 1 . 1 3 3 THR HG23 H 1 1.26 0.01 . 1 . . . . . 438 THR MG . 53707 1 12 . 1 . 1 3 3 THR CA C 13 60.06 0.1 . 1 . . . . . 438 THR CA . 53707 1 13 . 1 . 1 3 3 THR CB C 13 69.5 0.1 . 1 . . . . . 438 THR CB . 53707 1 14 . 1 . 1 3 3 THR CG2 C 13 21.42 0.1 . 1 . . . . . 438 THR CG2 . 53707 1 15 . 1 . 1 4 4 PRO HA H 1 4.395 0.01 . 1 . . . . . 439 PRO HA . 53707 1 16 . 1 . 1 4 4 PRO CA C 13 63.0 0.1 . 1 . . . . . 439 PRO CA . 53707 1 17 . 1 . 1 5 5 GLU H H 1 8.675 0.01 . 1 . . . . . 440 GLU H . 53707 1 18 . 1 . 1 5 5 GLU HA H 1 4.518 0.01 . 1 . . . . . 440 GLU HA . 53707 1 19 . 1 . 1 5 5 GLU HB2 H 1 1.88 0.01 . 2 . . . . . 440 GLU HB2 . 53707 1 20 . 1 . 1 5 5 GLU HB3 H 1 2.03 0.01 . 2 . . . . . 440 GLU HB3 . 53707 1 21 . 1 . 1 5 5 GLU HG2 H 1 2.33 0.01 . 2 . . . . . 440 GLU HG2 . 53707 1 22 . 1 . 1 5 5 GLU HG3 H 1 2.33 0.01 . 2 . . . . . 440 GLU HG3 . 53707 1 23 . 1 . 1 5 5 GLU CA C 13 54.32 0.1 . 1 . . . . . 440 GLU CA . 53707 1 24 . 1 . 1 6 6 PRO HA H 1 4.387 0.01 . 1 . . . . . 441 PRO HA . 53707 1 25 . 1 . 1 6 6 PRO CA C 13 63.0 0.1 . 1 . . . . . 441 PRO CA . 53707 1 26 . 1 . 1 7 7 ASN H H 1 8.69 0.01 . 1 . . . . . 442 ASN H . 53707 1 27 . 1 . 1 7 7 ASN HA H 1 4.969 0.01 . 1 . . . . . 442 ASN HA . 53707 1 28 . 1 . 1 7 7 ASN HB2 H 1 2.86 0.01 . 2 . . . . . 442 ASN HB2 . 53707 1 29 . 1 . 1 7 7 ASN HB3 H 1 2.70 0.01 . 2 . . . . . 442 ASN HB3 . 53707 1 30 . 1 . 1 7 7 ASN CA C 13 51.27 0.1 . 1 . . . . . 442 ASN CA . 53707 1 31 . 1 . 1 7 7 ASN CB C 13 38.52 0.1 . 1 . . . . . 442 ASN CB . 53707 1 32 . 1 . 1 8 8 PRO HA H 1 4.445 0.01 . 1 . . . . . 443 PRO HA . 53707 1 33 . 1 . 1 8 8 PRO CA C 13 63.27 0.1 . 1 . . . . . 443 PRO CA . 53707 1 34 . 1 . 1 9 9 VAL H H 1 8.466 0.01 . 1 . . . . . 444 VAL H . 53707 1 35 . 1 . 1 9 9 VAL HA H 1 4.13 0.01 . 1 . . . . . 444 VAL HA . 53707 1 36 . 1 . 1 9 9 VAL HB H 1 2.11 0.01 . 1 . . . . . 444 VAL HB . 53707 1 37 . 1 . 1 9 9 VAL HG11 H 1 0.99 0.01 . 2 . . . . . 444 VAL MG1 . 53707 1 38 . 1 . 1 9 9 VAL HG12 H 1 0.99 0.01 . 2 . . . . . 444 VAL MG1 . 53707 1 39 . 1 . 1 9 9 VAL HG13 H 1 0.99 0.01 . 2 . . . . . 444 VAL MG1 . 53707 1 40 . 1 . 1 9 9 VAL HG21 H 1 1.01 0.01 . 2 . . . . . 444 VAL MG2 . 53707 1 41 . 1 . 1 9 9 VAL HG22 H 1 1.01 0.01 . 2 . . . . . 444 VAL MG2 . 53707 1 42 . 1 . 1 9 9 VAL HG23 H 1 1.01 0.01 . 2 . . . . . 444 VAL MG2 . 53707 1 43 . 1 . 1 9 9 VAL CA C 13 62.72 0.1 . 1 . . . . . 444 VAL CA . 53707 1 44 . 1 . 1 9 9 VAL CB C 13 32.48 0.1 . 1 . . . . . 444 VAL CB . 53707 1 45 . 1 . 1 9 9 VAL CG1 C 13 21.1 0.1 . 2 . . . . . 444 VAL CG1 . 53707 1 46 . 1 . 1 9 9 VAL CG2 C 13 20.68 0.1 . 2 . . . . . 444 VAL CG2 . 53707 1 47 . 1 . 1 10 10 THR H H 1 8.23 0.01 . 1 . . . . . 445 THR H . 53707 1 48 . 1 . 1 10 10 THR HA H 1 4.31 0.01 . 1 . . . . . 445 THR HA . 53707 1 49 . 1 . 1 10 10 THR HB H 1 4.26 0.01 . 1 . . . . . 445 THR HB . 53707 1 50 . 1 . 1 10 10 THR HG21 H 1 1.20 0.01 . 1 . . . . . 445 THR MG . 53707 1 51 . 1 . 1 10 10 THR HG22 H 1 1.20 0.01 . 1 . . . . . 445 THR MG . 53707 1 52 . 1 . 1 10 10 THR HG23 H 1 1.20 0.01 . 1 . . . . . 445 THR MG . 53707 1 53 . 1 . 1 10 10 THR CA C 13 61.64 0.1 . 1 . . . . . 445 THR CA . 53707 1 54 . 1 . 1 10 10 THR CB C 13 69.68 0.1 . 1 . . . . . 445 THR CB . 53707 1 55 . 1 . 1 10 10 THR CG2 C 13 21.48 0.1 . 1 . . . . . 445 THR CG2 . 53707 1 stop_ save_