################################### # 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 758 _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 . 758 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 ASP H H 1 8.97 . . 1 . . . . . . . . 758 1 2 . 1 1 4 4 GLU H H 1 7.91 . . 1 . . . . . . . . 758 1 3 . 1 1 5 5 VAL H H 1 7.04 . . 1 . . . . . . . . 758 1 4 . 1 1 6 6 LEU H H 1 7.57 . . 1 . . . . . . . . 758 1 5 . 1 1 7 7 PHE H H 1 8.32 . . 1 . . . . . . . . 758 1 6 . 1 1 8 8 LYS H H 1 6.96 . . 1 . . . . . . . . 758 1 7 . 1 1 9 9 ASN H H 1 8.8 . . 1 . . . . . . . . 758 1 8 . 1 1 9 9 ASN HB2 H 1 2.93 . . 2 . . . . . . . . 758 1 9 . 1 1 9 9 ASN HB3 H 1 2.91 . . 2 . . . . . . . . 758 1 10 . 1 1 10 10 LYS H H 1 8.95 . . 1 . . . . . . . . 758 1 11 . 1 1 11 11 GLY H H 1 7.91 . . 1 . . . . . . . . 758 1 12 . 1 1 13 13 VAL H H 1 6.63 . . 1 . . . . . . . . 758 1 13 . 1 1 14 14 ALA H H 1 7.36 . . 1 . . . . . . . . 758 1 14 . 1 1 16 16 HIS H H 1 6.8 . . 1 . . . . . . . . 758 1 15 . 1 1 17 17 ALA H H 1 7.7 . . 1 . . . . . . . . 758 1 16 . 1 1 18 18 ILE H H 1 8.13 . . 1 . . . . . . . . 758 1 17 . 1 1 19 19 ASP H H 1 8.2 . . 1 . . . . . . . . 758 1 18 . 1 1 19 19 ASP HA H 1 4.72 . . 1 . . . . . . . . 758 1 19 . 1 1 19 19 ASP HB2 H 1 2.8 . . 2 . . . . . . . . 758 1 20 . 1 1 19 19 ASP HB3 H 1 2.48 . . 2 . . . . . . . . 758 1 21 . 1 1 20 20 THR H H 1 6.46 . . 1 . . . . . . . . 758 1 22 . 1 1 21 21 LYS H H 1 8.43 . . 1 . . . . . . . . 758 1 23 . 1 1 21 21 LYS HB2 H 1 1.7 . . 2 . . . . . . . . 758 1 24 . 1 1 21 21 LYS HB3 H 1 1.62 . . 2 . . . . . . . . 758 1 25 . 1 1 21 21 LYS HG2 H 1 1.08 . . 1 . . . . . . . . 758 1 26 . 1 1 21 21 LYS HG3 H 1 1.08 . . 1 . . . . . . . . 758 1 27 . 1 1 21 21 LYS HD2 H 1 1.62 . . 2 . . . . . . . . 758 1 28 . 1 1 21 21 LYS HD3 H 1 1.52 . . 2 . . . . . . . . 758 1 29 . 1 1 21 21 LYS HE2 H 1 2.82 . . 2 . . . . . . . . 758 1 30 . 1 1 21 21 LYS HE3 H 1 2.95 . . 2 . . . . . . . . 758 1 31 . 1 1 21 21 LYS HZ1 H 1 7.5 . . 1 . . . . . . . . 758 1 32 . 1 1 21 21 LYS HZ2 H 1 7.5 . . 1 . . . . . . . . 758 1 33 . 1 1 21 21 LYS HZ3 H 1 7.5 . . 1 . . . . . . . . 758 1 34 . 1 1 22 22 MET H H 1 7.35 . . 1 . . . . . . . . 758 1 35 . 1 1 23 23 VAL H H 1 6.95 . . 1 . . . . . . . . 758 1 36 . 1 1 24 24 GLY H H 1 6.71 . . 1 . . . . . . . . 758 1 37 . 1 1 26 26 ALA H H 1 8.45 . . 1 . . . . . . . . 758 1 38 . 1 1 27 27 TYR H H 1 7.5 . . 1 . . . . . . . . 758 1 39 . 1 1 28 28 LYS H H 1 8.93 . . 1 . . . . . . . . 758 1 40 . 1 1 28 28 LYS HB2 H 1 1.76 . . 2 . . . . . . . . 758 1 41 . 1 1 28 28 LYS HB3 H 1 1.54 . . 2 . . . . . . . . 758 1 42 . 1 1 28 28 LYS HG2 H 1 1.28 . . 2 . . . . . . . . 758 1 43 . 1 1 28 28 LYS HG3 H 1 1.22 . . 2 . . . . . . . . 758 1 44 . 1 1 28 28 LYS HD2 H 1 3.61 . . 1 . . . . . . . . 758 1 45 . 1 1 28 28 LYS HD3 H 1 3.61 . . 1 . . . . . . . . 758 1 46 . 1 1 29 29 ASP H H 1 6.83 . . 1 . . . . . . . . 758 1 47 . 1 1 30 30 VAL H H 1 7.55 . . 1 . . . . . . . . 758 1 48 . 1 1 31 31 ALA H H 1 8.59 . . 1 . . . . . . . . 758 1 49 . 1 1 32 32 ALA H H 1 7.55 . . 1 . . . . . . . . 758 1 50 . 1 1 33 33 LYS H H 1 7.86 . . 1 . . . . . . . . 758 1 51 . 1 1 34 34 PHE H H 1 7.75 . . 1 . . . . . . . . 758 1 52 . 1 1 35 35 ALA H H 1 7.78 . . 1 . . . . . . . . 758 1 53 . 1 1 36 36 GLY H H 1 8.83 . . 1 . . . . . . . . 758 1 54 . 1 1 37 37 GLN H H 1 7.83 . . 1 . . . . . . . . 758 1 55 . 1 1 38 38 ALA H H 1 8.99 . . 1 . . . . . . . . 758 1 56 . 1 1 39 39 GLY H H 1 9.02 . . 1 . . . . . . . . 758 1 57 . 1 1 39 39 GLY HA2 H 1 4.13 . . 2 . . . . . . . . 758 1 58 . 1 1 39 39 GLY HA3 H 1 4.02 . . 2 . . . . . . . . 758 1 59 . 1 1 40 40 ALA H H 1 7.65 . . 1 . . . . . . . . 758 1 60 . 1 1 41 41 GLU H H 1 8.72 . . 1 . . . . . . . . 758 1 61 . 1 1 42 42 ALA H H 1 7.93 . . 1 . . . . . . . . 758 1 62 . 1 1 43 43 GLU H H 1 7.8 . . 1 . . . . . . . . 758 1 63 . 1 1 44 44 LEU H H 1 8.69 . . 1 . . . . . . . . 758 1 64 . 1 1 46 46 GLN H H 1 7.38 . . 1 . . . . . . . . 758 1 65 . 1 1 47 47 ARG H H 1 7.55 . . 1 . . . . . . . . 758 1 66 . 1 1 48 48 ILE H H 1 8.17 . . 1 . . . . . . . . 758 1 67 . 1 1 49 49 LYS H H 1 7.09 . . 1 . . . . . . . . 758 1 68 . 1 1 50 50 ASN H H 1 8.05 . . 1 . . . . . . . . 758 1 69 . 1 1 51 51 GLY H H 1 7.39 . . 1 . . . . . . . . 758 1 70 . 1 1 52 52 SER H H 1 7.19 . . 1 . . . . . . . . 758 1 71 . 1 1 53 53 GLN H H 1 7.88 . . 1 . . . . . . . . 758 1 72 . 1 1 54 54 GLY H H 1 8.4 . . 1 . . . . . . . . 758 1 73 . 1 1 55 55 VAL H H 1 10.35 . . 1 . . . . . . . . 758 1 74 . 1 1 56 56 TRP H H 1 10.71 . . 1 . . . . . . . . 758 1 75 . 1 1 57 57 GLY H H 1 7.93 . . 1 . . . . . . . . 758 1 76 . 1 1 59 59 ILE H H 1 7.47 . . 1 . . . . . . . . 758 1 77 . 1 1 61 61 MET H H 1 8.74 . . 1 . . . . . . . . 758 1 78 . 1 1 64 64 ASN H H 1 6.94 . . 1 . . . . . . . . 758 1 79 . 1 1 65 65 ALA H H 1 8.78 . . 1 . . . . . . . . 758 1 80 . 1 1 66 66 VAL H H 1 7.72 . . 1 . . . . . . . . 758 1 81 . 1 1 67 67 SER H H 1 8.53 . . 1 . . . . . . . . 758 1 82 . 1 1 68 68 ASP H H 1 9.05 . . 1 . . . . . . . . 758 1 83 . 1 1 69 69 ASP H H 1 8.61 . . 1 . . . . . . . . 758 1 84 . 1 1 70 70 GLU H H 1 7.85 . . 1 . . . . . . . . 758 1 85 . 1 1 71 71 ALA H H 1 8.83 . . 1 . . . . . . . . 758 1 86 . 1 1 72 72 GLN H H 1 8.14 . . 1 . . . . . . . . 758 1 87 . 1 1 72 72 GLN HA H 1 3.99 . . 1 . . . . . . . . 758 1 88 . 1 1 72 72 GLN HB2 H 1 2.38 . . 2 . . . . . . . . 758 1 89 . 1 1 72 72 GLN HB3 H 1 2.22 . . 2 . . . . . . . . 758 1 90 . 1 1 72 72 GLN HG2 H 1 2.53 . . 1 . . . . . . . . 758 1 91 . 1 1 72 72 GLN HG3 H 1 2.53 . . 1 . . . . . . . . 758 1 92 . 1 1 73 73 THR H H 1 8.21 . . 1 . . . . . . . . 758 1 93 . 1 1 74 74 LEU H H 1 8.66 . . 1 . . . . . . . . 758 1 94 . 1 1 75 75 ALA H H 1 8.8 . . 1 . . . . . . . . 758 1 95 . 1 1 76 76 LYS H H 1 8.2 . . 1 . . . . . . . . 758 1 96 . 1 1 77 77 TRP H H 1 7.83 . . 1 . . . . . . . . 758 1 97 . 1 1 78 78 VAL H H 1 9.27 . . 1 . . . . . . . . 758 1 98 . 1 1 79 79 LEU H H 1 7.71 . . 1 . . . . . . . . 758 1 99 . 1 1 80 80 SER H H 1 7.47 . . 1 . . . . . . . . 758 1 100 . 1 1 80 80 SER HB2 H 1 4.01 . . 2 . . . . . . . . 758 1 101 . 1 1 80 80 SER HB3 H 1 3.96 . . 2 . . . . . . . . 758 1 102 . 1 1 81 81 GLN H H 1 7.17 . . 1 . . . . . . . . 758 1 103 . 1 1 82 82 LYS H H 1 7.88 . . 1 . . . . . . . . 758 1 104 . 1 1 82 82 LYS HA H 1 4.18 . . 1 . . . . . . . . 758 1 stop_ save_