################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6412 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 $sample_1 . 6412 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 4.139 0.02 . 1 . . . . . . . . 6412 1 2 . 1 1 1 1 LEU HB3 H 1 1.805 0.02 . 2 . . . . . . . . 6412 1 3 . 1 1 1 1 LEU HB2 H 1 1.757 0.02 . 2 . . . . . . . . 6412 1 4 . 1 1 1 1 LEU HD11 H 1 1.006 0.02 . 2 . . . . . . . . 6412 1 5 . 1 1 1 1 LEU HD12 H 1 1.006 0.02 . 2 . . . . . . . . 6412 1 6 . 1 1 1 1 LEU HD13 H 1 1.006 0.02 . 2 . . . . . . . . 6412 1 7 . 1 1 2 2 SER H H 1 8.535 0.02 . 1 . . . . . . . . 6412 1 8 . 1 1 2 2 SER HA H 1 4.553 0.02 . 1 . . . . . . . . 6412 1 9 . 1 1 2 2 SER HB3 H 1 3.873 0.02 . 1 . . . . . . . . 6412 1 10 . 1 1 2 2 SER HB2 H 1 3.873 0.02 . 1 . . . . . . . . 6412 1 11 . 1 1 3 3 HIS H H 1 8.264 0.02 . 1 . . . . . . . . 6412 1 12 . 1 1 3 3 HIS HA H 1 4.765 0.02 . 1 . . . . . . . . 6412 1 13 . 1 1 3 3 HIS HB3 H 1 3.278 0.02 . 2 . . . . . . . . 6412 1 14 . 1 1 3 3 HIS HB2 H 1 3.211 0.02 . 2 . . . . . . . . 6412 1 15 . 1 1 3 3 HIS HD2 H 1 7.385 0.02 . 3 . . . . . . . . 6412 1 16 . 1 1 3 3 HIS HE1 H 1 8.688 0.02 . 3 . . . . . . . . 6412 1 17 . 1 1 4 4 GLY H H 1 8.321 0.02 . 1 . . . . . . . . 6412 1 18 . 1 1 4 4 GLY HA3 H 1 4.055 0.02 . 1 . . . . . . . . 6412 1 19 . 1 1 4 4 GLY HA2 H 1 4.055 0.02 . 1 . . . . . . . . 6412 1 20 . 1 1 5 5 SER H H 1 8.152 0.02 . 1 . . . . . . . . 6412 1 21 . 1 1 5 5 SER HA H 1 4.485 0.02 . 1 . . . . . . . . 6412 1 22 . 1 1 5 5 SER HB3 H 1 3.903 0.02 . 2 . . . . . . . . 6412 1 23 . 1 1 5 5 SER HB2 H 1 3.949 0.02 . 2 . . . . . . . . 6412 1 24 . 1 1 6 6 ALA H H 1 8.122 0.02 . 1 . . . . . . . . 6412 1 25 . 1 1 6 6 ALA HA H 1 4.366 0.02 . 1 . . . . . . . . 6412 1 26 . 1 1 6 6 ALA HB1 H 1 1.412 0.02 . 1 . . . . . . . . 6412 1 27 . 1 1 6 6 ALA HB2 H 1 1.412 0.02 . 1 . . . . . . . . 6412 1 28 . 1 1 6 6 ALA HB3 H 1 1.412 0.02 . 1 . . . . . . . . 6412 1 29 . 1 1 7 7 GLN H H 1 8.076 0.02 . 1 . . . . . . . . 6412 1 30 . 1 1 7 7 GLN HA H 1 4.467 0.02 . 1 . . . . . . . . 6412 1 31 . 1 1 7 7 GLN HB3 H 1 2.019 0.02 . 2 . . . . . . . . 6412 1 32 . 1 1 7 7 GLN HB2 H 1 2.117 0.02 . 2 . . . . . . . . 6412 1 33 . 1 1 7 7 GLN HG3 H 1 2.360 0.02 . 1 . . . . . . . . 6412 1 34 . 1 1 7 7 GLN HG2 H 1 2.360 0.02 . 1 . . . . . . . . 6412 1 35 . 1 1 8 8 VAL H H 1 7.940 0.02 . 1 . . . . . . . . 6412 1 36 . 1 1 8 8 VAL HA H 1 4.037 0.02 . 1 . . . . . . . . 6412 1 37 . 1 1 8 8 VAL HB H 1 2.153 0.02 . 1 . . . . . . . . 6412 1 38 . 1 1 8 8 VAL HG21 H 1 0.963 0.02 . 1 . . . . . . . . 6412 1 39 . 1 1 8 8 VAL HG22 H 1 0.963 0.02 . 1 . . . . . . . . 6412 1 40 . 1 1 8 8 VAL HG23 H 1 0.963 0.02 . 1 . . . . . . . . 6412 1 41 . 1 1 8 8 VAL HG11 H 1 0.963 0.02 . 1 . . . . . . . . 6412 1 42 . 1 1 8 8 VAL HG12 H 1 0.963 0.02 . 1 . . . . . . . . 6412 1 43 . 1 1 8 8 VAL HG13 H 1 0.963 0.02 . 1 . . . . . . . . 6412 1 44 . 1 1 9 9 LYS H H 1 7.986 0.02 . 1 . . . . . . . . 6412 1 45 . 1 1 9 9 LYS HA H 1 4.254 0.02 . 1 . . . . . . . . 6412 1 46 . 1 1 9 9 LYS HB3 H 1 1.797 0.02 . 2 . . . . . . . . 6412 1 47 . 1 1 9 9 LYS HB2 H 1 1.880 0.02 . 2 . . . . . . . . 6412 1 48 . 1 1 9 9 LYS HG3 H 1 1.498 0.02 . 2 . . . . . . . . 6412 1 49 . 1 1 9 9 LYS HG2 H 1 1.440 0.02 . 2 . . . . . . . . 6412 1 50 . 1 1 9 9 LYS HD3 H 1 1.725 0.02 . 1 . . . . . . . . 6412 1 51 . 1 1 9 9 LYS HD2 H 1 1.725 0.02 . 1 . . . . . . . . 6412 1 52 . 1 1 9 9 LYS HE3 H 1 3.016 0.02 . 1 . . . . . . . . 6412 1 53 . 1 1 9 9 LYS HE2 H 1 3.016 0.02 . 1 . . . . . . . . 6412 1 54 . 1 1 10 10 GLY H H 1 8.187 0.02 . 1 . . . . . . . . 6412 1 55 . 1 1 10 10 GLY HA3 H 1 3.950 0.02 . 2 . . . . . . . . 6412 1 56 . 1 1 10 10 GLY HA2 H 1 3.883 0.02 . 2 . . . . . . . . 6412 1 57 . 1 1 11 11 HIS H H 1 8.174 0.02 . 1 . . . . . . . . 6412 1 58 . 1 1 11 11 HIS HA H 1 4.675 0.02 . 1 . . . . . . . . 6412 1 59 . 1 1 11 11 HIS HB3 H 1 3.341 0.02 . 2 . . . . . . . . 6412 1 60 . 1 1 11 11 HIS HB2 H 1 3.257 0.02 . 2 . . . . . . . . 6412 1 61 . 1 1 11 11 HIS HD2 H 1 7.399 0.02 . 3 . . . . . . . . 6412 1 62 . 1 1 11 11 HIS HE1 H 1 8.713 0.02 . 3 . . . . . . . . 6412 1 63 . 1 1 12 12 GLY H H 1 8.292 0.02 . 1 . . . . . . . . 6412 1 64 . 1 1 12 12 GLY HA3 H 1 3.986 0.02 . 1 . . . . . . . . 6412 1 65 . 1 1 12 12 GLY HA2 H 1 3.986 0.02 . 1 . . . . . . . . 6412 1 66 . 1 1 13 13 ALA H H 1 7.995 0.02 . 1 . . . . . . . . 6412 1 67 . 1 1 13 13 ALA HA H 1 4.406 0.02 . 1 . . . . . . . . 6412 1 68 . 1 1 13 13 ALA HB1 H 1 1.402 0.02 . 1 . . . . . . . . 6412 1 69 . 1 1 13 13 ALA HB2 H 1 1.402 0.02 . 1 . . . . . . . . 6412 1 70 . 1 1 13 13 ALA HB3 H 1 1.402 0.02 . 1 . . . . . . . . 6412 1 71 . 1 1 14 14 LYS H H 1 7.984 0.02 . 1 . . . . . . . . 6412 1 72 . 1 1 14 14 LYS HA H 1 4.336 0.02 . 1 . . . . . . . . 6412 1 73 . 1 1 14 14 LYS HB3 H 1 1.819 0.02 . 2 . . . . . . . . 6412 1 74 . 1 1 14 14 LYS HB2 H 1 1.910 0.02 . 2 . . . . . . . . 6412 1 75 . 1 1 14 14 LYS HG3 H 1 1.478 0.02 . 1 . . . . . . . . 6412 1 76 . 1 1 14 14 LYS HG2 H 1 1.478 0.02 . 1 . . . . . . . . 6412 1 77 . 1 1 14 14 LYS HD3 H 1 1.708 0.02 . 1 . . . . . . . . 6412 1 78 . 1 1 14 14 LYS HD2 H 1 1.708 0.02 . 1 . . . . . . . . 6412 1 79 . 1 1 14 14 LYS HE3 H 1 3.024 0.02 . 1 . . . . . . . . 6412 1 80 . 1 1 14 14 LYS HE2 H 1 3.024 0.02 . 1 . . . . . . . . 6412 1 81 . 1 1 14 14 LYS HZ1 H 1 7.412 0.02 . 1 . . . . . . . . 6412 1 82 . 1 1 14 14 LYS HZ2 H 1 7.412 0.02 . 1 . . . . . . . . 6412 1 83 . 1 1 14 14 LYS HZ3 H 1 7.412 0.02 . 1 . . . . . . . . 6412 1 stop_ save_