################################### # 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_cs_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs_set_1 _Assigned_chem_shift_list.Entry_ID 5201 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY 1 $sample_1 . 5201 1 2 DQF-COSY 1 $sample_1 . 5201 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.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 CYS H H 1 8.43 0.01 . 1 . . . . . . . . 5201 1 2 . 1 1 2 2 CYS HA H 1 4.81 0.01 . 1 . . . . . . . . 5201 1 3 . 1 1 2 2 CYS HB2 H 1 3.15 0.01 . 2 . . . . . . . . 5201 1 4 . 1 1 2 2 CYS HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5201 1 5 . 1 1 2 2 CYS CA C 13 56.83 0.02 . 1 . . . . . . . . 5201 1 6 . 1 1 2 2 CYS CB C 13 40.01 0.02 . 1 . . . . . . . . 5201 1 7 . 1 1 3 3 ARG H H 1 8.66 0.01 . 1 . . . . . . . . 5201 1 8 . 1 1 3 3 ARG HA H 1 4.53 0.01 . 1 . . . . . . . . 5201 1 9 . 1 1 3 3 ARG HB2 H 1 1.75 0.01 . 2 . . . . . . . . 5201 1 10 . 1 1 3 3 ARG HB3 H 1 1.84 0.01 . 2 . . . . . . . . 5201 1 11 . 1 1 3 3 ARG HG2 H 1 1.63 0.01 . 2 . . . . . . . . 5201 1 12 . 1 1 3 3 ARG HG3 H 1 1.55 0.01 . 2 . . . . . . . . 5201 1 13 . 1 1 3 3 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 5201 1 14 . 1 1 3 3 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 5201 1 15 . 1 1 3 3 ARG HE H 1 7.20 0.01 . 1 . . . . . . . . 5201 1 16 . 1 1 3 3 ARG CA C 13 55.54 0.02 . 1 . . . . . . . . 5201 1 17 . 1 1 3 3 ARG CB C 13 32.43 0.02 . 1 . . . . . . . . 5201 1 18 . 1 1 4 4 VAL H H 1 8.43 0.01 . 1 . . . . . . . . 5201 1 19 . 1 1 4 4 VAL HA H 1 4.31 0.01 . 1 . . . . . . . . 5201 1 20 . 1 1 4 4 VAL HB H 1 1.83 0.01 . 1 . . . . . . . . 5201 1 21 . 1 1 4 4 VAL HG11 H 1 0.73 0.01 . 2 . . . . . . . . 5201 1 22 . 1 1 4 4 VAL HG12 H 1 0.73 0.01 . 2 . . . . . . . . 5201 1 23 . 1 1 4 4 VAL HG13 H 1 0.73 0.01 . 2 . . . . . . . . 5201 1 24 . 1 1 4 4 VAL HG21 H 1 0.69 0.01 . 2 . . . . . . . . 5201 1 25 . 1 1 4 4 VAL HG22 H 1 0.69 0.01 . 2 . . . . . . . . 5201 1 26 . 1 1 4 4 VAL HG23 H 1 0.69 0.01 . 2 . . . . . . . . 5201 1 27 . 1 1 4 4 VAL CA C 13 62.67 0.02 . 1 . . . . . . . . 5201 1 28 . 1 1 4 4 VAL CB C 13 32.54 0.02 . 1 . . . . . . . . 5201 1 29 . 1 1 5 5 VAL H H 1 8.78 0.01 . 1 . . . . . . . . 5201 1 30 . 1 1 5 5 VAL HA H 1 4.31 0.01 . 1 . . . . . . . . 5201 1 31 . 1 1 5 5 VAL HB H 1 2.03 0.01 . 1 . . . . . . . . 5201 1 32 . 1 1 5 5 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . 5201 1 33 . 1 1 5 5 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . 5201 1 34 . 1 1 5 5 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . 5201 1 35 . 1 1 5 5 VAL HG21 H 1 0.88 0.01 . 2 . . . . . . . . 5201 1 36 . 1 1 5 5 VAL HG22 H 1 0.88 0.01 . 2 . . . . . . . . 5201 1 37 . 1 1 5 5 VAL HG23 H 1 0.88 0.01 . 2 . . . . . . . . 5201 1 38 . 1 1 5 5 VAL CA C 13 61.84 0.02 . 1 . . . . . . . . 5201 1 39 . 1 1 5 5 VAL CB C 13 34.48 0.02 . 1 . . . . . . . . 5201 1 40 . 1 1 6 6 ARG H H 1 8.90 0.01 . 1 . . . . . . . . 5201 1 41 . 1 1 6 6 ARG HA H 1 4.02 0.01 . 1 . . . . . . . . 5201 1 42 . 1 1 6 6 ARG HB2 H 1 1.89 0.01 . 2 . . . . . . . . 5201 1 43 . 1 1 6 6 ARG HB3 H 1 1.86 0.01 . 2 . . . . . . . . 5201 1 44 . 1 1 6 6 ARG HG2 H 1 1.63 0.01 . 2 . . . . . . . . 5201 1 45 . 1 1 6 6 ARG HG3 H 1 1.58 0.01 . 2 . . . . . . . . 5201 1 46 . 1 1 6 6 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 5201 1 47 . 1 1 6 6 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 5201 1 48 . 1 1 6 6 ARG HE H 1 7.26 0.01 . 1 . . . . . . . . 5201 1 49 . 1 1 6 6 ARG CA C 13 57.43 0.02 . 1 . . . . . . . . 5201 1 50 . 1 1 6 6 ARG CB C 13 29.71 0.02 . 1 . . . . . . . . 5201 1 51 . 1 1 7 7 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 5201 1 52 . 1 1 7 7 GLY HA2 H 1 4.09 0.01 . 2 . . . . . . . . 5201 1 53 . 1 1 7 7 GLY HA3 H 1 3.55 0.01 . 2 . . . . . . . . 5201 1 54 . 1 1 7 7 GLY CA C 13 46.29 0.02 . 1 . . . . . . . . 5201 1 55 . 1 1 8 8 ASP H H 1 8.09 0.01 . 1 . . . . . . . . 5201 1 56 . 1 1 8 8 ASP HA H 1 4.72 0.01 . 1 . . . . . . . . 5201 1 57 . 1 1 8 8 ASP HB2 H 1 2.81 0.01 . 2 . . . . . . . . 5201 1 58 . 1 1 8 8 ASP HB3 H 1 2.72 0.01 . 2 . . . . . . . . 5201 1 59 . 1 1 8 8 ASP CA C 13 53.31 0.02 . 1 . . . . . . . . 5201 1 60 . 1 1 8 8 ASP CB C 13 39.86 0.02 . 1 . . . . . . . . 5201 1 61 . 1 1 9 9 TYR H H 1 8.09 0.01 . 1 . . . . . . . . 5201 1 62 . 1 1 9 9 TYR HA H 1 4.72 0.01 . 1 . . . . . . . . 5201 1 63 . 1 1 9 9 TYR HB2 H 1 2.81 0.01 . 2 . . . . . . . . 5201 1 64 . 1 1 9 9 TYR HB3 H 1 2.72 0.01 . 2 . . . . . . . . 5201 1 65 . 1 1 9 9 TYR CA C 13 58.44 0.02 . 1 . . . . . . . . 5201 1 66 . 1 1 9 9 TYR CB C 13 39.20 0.02 . 1 . . . . . . . . 5201 1 67 . 1 1 10 10 LEU H H 1 8.48 0.01 . 1 . . . . . . . . 5201 1 68 . 1 1 10 10 LEU HA H 1 4.50 0.01 . 1 . . . . . . . . 5201 1 69 . 1 1 10 10 LEU HB2 H 1 1.52 0.01 . 1 . . . . . . . . 5201 1 70 . 1 1 10 10 LEU HB3 H 1 1.52 0.01 . 1 . . . . . . . . 5201 1 71 . 1 1 10 10 LEU HG H 1 1.47 0.01 . 2 . . . . . . . . 5201 1 72 . 1 1 10 10 LEU HD11 H 1 0.78 0.01 . 2 . . . . . . . . 5201 1 73 . 1 1 10 10 LEU HD12 H 1 0.78 0.01 . 2 . . . . . . . . 5201 1 74 . 1 1 10 10 LEU HD13 H 1 0.78 0.01 . 2 . . . . . . . . 5201 1 75 . 1 1 10 10 LEU CA C 13 55.09 0.02 . 1 . . . . . . . . 5201 1 76 . 1 1 10 10 LEU CB C 13 43.55 0.02 . 1 . . . . . . . . 5201 1 77 . 1 1 11 11 ASP H H 1 8.76 0.01 . 1 . . . . . . . . 5201 1 78 . 1 1 11 11 ASP HA H 1 4.66 0.01 . 1 . . . . . . . . 5201 1 79 . 1 1 11 11 ASP HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5201 1 80 . 1 1 11 11 ASP HB3 H 1 2.66 0.01 . 2 . . . . . . . . 5201 1 81 . 1 1 11 11 ASP CA C 13 53.92 0.02 . 1 . . . . . . . . 5201 1 82 . 1 1 11 11 ASP CB C 13 40.44 0.02 . 1 . . . . . . . . 5201 1 83 . 1 1 12 12 CYS H H 1 8.73 0.01 . 1 . . . . . . . . 5201 1 84 . 1 1 12 12 CYS HA H 1 4.80 0.01 . 1 . . . . . . . . 5201 1 85 . 1 1 12 12 CYS HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5201 1 86 . 1 1 12 12 CYS HB3 H 1 2.93 0.01 . 2 . . . . . . . . 5201 1 87 . 1 1 12 12 CYS CA C 13 54.11 0.02 . 1 . . . . . . . . 5201 1 88 . 1 1 12 12 CYS CB C 13 43.63 0.02 . 1 . . . . . . . . 5201 1 stop_ save_