################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2272 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2272 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 1 1 LEU HA H 1 3.98 . . 1 . . . . . . . . 2272 1 2 . 1 1 1 1 LEU HB2 H 1 1.67 . . 1 . . . . . . . . 2272 1 3 . 1 1 1 1 LEU HB3 H 1 1.67 . . 1 . . . . . . . . 2272 1 4 . 1 1 1 1 LEU HG H 1 1.61 . . 1 . . . . . . . . 2272 1 5 . 1 1 1 1 LEU HD11 H 1 .93 . . 2 . . . . . . . . 2272 1 6 . 1 1 1 1 LEU HD12 H 1 .93 . . 2 . . . . . . . . 2272 1 7 . 1 1 1 1 LEU HD13 H 1 .93 . . 2 . . . . . . . . 2272 1 8 . 1 1 1 1 LEU HD21 H 1 .91 . . 2 . . . . . . . . 2272 1 9 . 1 1 1 1 LEU HD22 H 1 .91 . . 2 . . . . . . . . 2272 1 10 . 1 1 1 1 LEU HD23 H 1 .91 . . 2 . . . . . . . . 2272 1 11 . 1 1 2 2 ASN H H 1 8.92 . . 1 . . . . . . . . 2272 1 12 . 1 1 2 2 ASN HA H 1 4.64 . . 1 . . . . . . . . 2272 1 13 . 1 1 2 2 ASN HB2 H 1 2.5 . . 2 . . . . . . . . 2272 1 14 . 1 1 2 2 ASN HB3 H 1 2.6 . . 2 . . . . . . . . 2272 1 15 . 1 1 2 2 ASN HD21 H 1 7.02 . . 2 . . . . . . . . 2272 1 16 . 1 1 2 2 ASN HD22 H 1 7.65 . . 2 . . . . . . . . 2272 1 17 . 1 1 3 3 ALA H H 1 8.59 . . 1 . . . . . . . . 2272 1 18 . 1 1 3 3 ALA HA H 1 4.21 . . 1 . . . . . . . . 2272 1 19 . 1 1 3 3 ALA HB1 H 1 1.25 . . 1 . . . . . . . . 2272 1 20 . 1 1 3 3 ALA HB2 H 1 1.25 . . 1 . . . . . . . . 2272 1 21 . 1 1 3 3 ALA HB3 H 1 1.25 . . 1 . . . . . . . . 2272 1 22 . 1 1 4 4 TRP H H 1 8.15 . . 1 . . . . . . . . 2272 1 23 . 1 1 4 4 TRP HA H 1 4.63 . . 1 . . . . . . . . 2272 1 24 . 1 1 4 4 TRP HB2 H 1 3.27 . . 2 . . . . . . . . 2272 1 25 . 1 1 4 4 TRP HB3 H 1 3.33 . . 2 . . . . . . . . 2272 1 26 . 1 1 4 4 TRP HD1 H 1 7.26 . . 1 . . . . . . . . 2272 1 27 . 1 1 4 4 TRP HE1 H 1 10.21 . . 1 . . . . . . . . 2272 1 28 . 1 1 4 4 TRP HE3 H 1 7.61 . . 1 . . . . . . . . 2272 1 29 . 1 1 4 4 TRP HZ2 H 1 7.48 . . 1 . . . . . . . . 2272 1 30 . 1 1 4 4 TRP HZ3 H 1 7.16 . . 1 . . . . . . . . 2272 1 31 . 1 1 4 4 TRP HH2 H 1 7.23 . . 1 . . . . . . . . 2272 1 32 . 1 1 5 5 GLY H H 1 8.26 . . 1 . . . . . . . . 2272 1 33 . 1 1 5 5 GLY HA2 H 1 3.89 . . 2 . . . . . . . . 2272 1 34 . 1 1 5 5 GLY HA3 H 1 3.79 . . 2 . . . . . . . . 2272 1 35 . 1 1 6 6 CYS H H 1 8.19 . . 1 . . . . . . . . 2272 1 36 . 1 1 6 6 CYS HA H 1 4.44 . . 1 . . . . . . . . 2272 1 37 . 1 1 6 6 CYS HB2 H 1 2.88 . . 1 . . . . . . . . 2272 1 38 . 1 1 6 6 CYS HB3 H 1 2.88 . . 1 . . . . . . . . 2272 1 39 . 1 1 7 7 ALA H H 1 8.51 . . 1 . . . . . . . . 2272 1 40 . 1 1 7 7 ALA HA H 1 4.26 . . 1 . . . . . . . . 2272 1 41 . 1 1 7 7 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 2272 1 42 . 1 1 7 7 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 2272 1 43 . 1 1 7 7 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 2272 1 44 . 1 1 8 8 PHE H H 1 8.21 . . 1 . . . . . . . . 2272 1 45 . 1 1 8 8 PHE HA H 1 4.56 . . 1 . . . . . . . . 2272 1 46 . 1 1 8 8 PHE HB2 H 1 3.05 . . 1 . . . . . . . . 2272 1 47 . 1 1 8 8 PHE HB3 H 1 3.05 . . 1 . . . . . . . . 2272 1 48 . 1 1 8 8 PHE HD1 H 1 7.2 . . 1 . . . . . . . . 2272 1 49 . 1 1 8 8 PHE HD2 H 1 7.2 . . 1 . . . . . . . . 2272 1 50 . 1 1 8 8 PHE HE1 H 1 7.33 . . 1 . . . . . . . . 2272 1 51 . 1 1 8 8 PHE HE2 H 1 7.33 . . 1 . . . . . . . . 2272 1 52 . 1 1 8 8 PHE HZ H 1 7.27 . . 1 . . . . . . . . 2272 1 53 . 1 1 9 9 ARG H H 1 8.17 . . 1 . . . . . . . . 2272 1 54 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 2272 1 55 . 1 1 9 9 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 2272 1 56 . 1 1 9 9 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 2272 1 57 . 1 1 9 9 ARG HG2 H 1 1.47 . . 1 . . . . . . . . 2272 1 58 . 1 1 9 9 ARG HG3 H 1 1.47 . . 1 . . . . . . . . 2272 1 59 . 1 1 9 9 ARG HD2 H 1 3.1 . . 1 . . . . . . . . 2272 1 60 . 1 1 9 9 ARG HD3 H 1 3.1 . . 1 . . . . . . . . 2272 1 61 . 1 1 9 9 ARG HE H 1 7.17 . . 1 . . . . . . . . 2272 1 62 . 1 1 10 10 GLN H H 1 8.48 . . 1 . . . . . . . . 2272 1 63 . 1 1 10 10 GLN HA H 1 4.26 . . 1 . . . . . . . . 2272 1 64 . 1 1 10 10 GLN HB2 H 1 1.96 . . 2 . . . . . . . . 2272 1 65 . 1 1 10 10 GLN HB3 H 1 2.04 . . 2 . . . . . . . . 2272 1 66 . 1 1 10 10 GLN HG2 H 1 2.34 . . 1 . . . . . . . . 2272 1 67 . 1 1 10 10 GLN HG3 H 1 2.34 . . 1 . . . . . . . . 2272 1 68 . 1 1 10 10 GLN HE21 H 1 6.99 . . 2 . . . . . . . . 2272 1 69 . 1 1 10 10 GLN HE22 H 1 7.66 . . 2 . . . . . . . . 2272 1 70 . 1 1 11 11 VAL H H 1 8.46 . . 1 . . . . . . . . 2272 1 71 . 1 1 11 11 VAL HA H 1 4.15 . . 1 . . . . . . . . 2272 1 72 . 1 1 11 11 VAL HB H 1 2.1 . . 1 . . . . . . . . 2272 1 73 . 1 1 11 11 VAL HG11 H 1 .94 . . 1 . . . . . . . . 2272 1 74 . 1 1 11 11 VAL HG12 H 1 .94 . . 1 . . . . . . . . 2272 1 75 . 1 1 11 11 VAL HG13 H 1 .94 . . 1 . . . . . . . . 2272 1 76 . 1 1 11 11 VAL HG21 H 1 .94 . . 1 . . . . . . . . 2272 1 77 . 1 1 11 11 VAL HG22 H 1 .94 . . 1 . . . . . . . . 2272 1 78 . 1 1 11 11 VAL HG23 H 1 .94 . . 1 . . . . . . . . 2272 1 79 . 1 1 12 12 SET H H 1 8.52 . . 1 . . . . . . . . 2272 1 80 . 1 1 12 12 SET HA H 1 4.41 . . 1 . . . . . . . . 2272 1 81 . 1 1 12 12 SET HB2 H 1 3.85 . . 1 . . . . . . . . 2272 1 82 . 1 1 12 12 SET HB3 H 1 3.85 . . 1 . . . . . . . . 2272 1 stop_ save_