################################### # 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 248 _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 . 248 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 GLY H H 1 8.56 . . 1 . . . . . . . . 248 1 2 . 1 1 1 1 GLY HA2 H 1 4.43 . . 2 . . . . . . . . 248 1 3 . 1 1 1 1 GLY HA3 H 1 3.71 . . 2 . . . . . . . . 248 1 4 . 1 1 2 2 ASP H H 1 8.57 . . 1 . . . . . . . . 248 1 5 . 1 1 2 2 ASP HA H 1 5.1 . . 1 . . . . . . . . 248 1 6 . 1 1 2 2 ASP HB2 H 1 2.75 . . 2 . . . . . . . . 248 1 7 . 1 1 2 2 ASP HB3 H 1 2.94 . . 2 . . . . . . . . 248 1 8 . 1 1 3 3 CYS H H 1 8.33 . . 1 . . . . . . . . 248 1 9 . 1 1 3 3 CYS HA H 1 4.67 . . 1 . . . . . . . . 248 1 10 . 1 1 3 3 CYS HB2 H 1 2.61 . . 2 . . . . . . . . 248 1 11 . 1 1 3 3 CYS HB3 H 1 3.64 . . 2 . . . . . . . . 248 1 12 . 1 1 4 4 GLY H H 1 8.58 . . 1 . . . . . . . . 248 1 13 . 1 1 4 4 GLY HA2 H 1 3.73 . . 2 . . . . . . . . 248 1 14 . 1 1 4 4 GLY HA3 H 1 4.09 . . 2 . . . . . . . . 248 1 15 . 1 1 5 5 CYS H H 1 8.27 . . 1 . . . . . . . . 248 1 16 . 1 1 5 5 CYS HA H 1 4.4 . . 1 . . . . . . . . 248 1 17 . 1 1 5 5 CYS HB2 H 1 2.93 . . 2 . . . . . . . . 248 1 18 . 1 1 5 5 CYS HB3 H 1 3.54 . . 2 . . . . . . . . 248 1 19 . 1 1 6 6 SER H H 1 8.67 . . 1 . . . . . . . . 248 1 20 . 1 1 6 6 SER HA H 1 4.57 . . 1 . . . . . . . . 248 1 21 . 1 1 6 6 SER HB2 H 1 2.86 . . 2 . . . . . . . . 248 1 22 . 1 1 6 6 SER HB3 H 1 3.84 . . 2 . . . . . . . . 248 1 23 . 1 1 7 7 GLY H H 1 7.38 . . 1 . . . . . . . . 248 1 24 . 1 1 7 7 GLY HA2 H 1 3.92 . . 2 . . . . . . . . 248 1 25 . 1 1 7 7 GLY HA3 H 1 4.19 . . 2 . . . . . . . . 248 1 26 . 1 1 8 8 ALA H H 1 8.78 . . 1 . . . . . . . . 248 1 27 . 1 1 8 8 ALA HA H 1 4.3 . . 1 . . . . . . . . 248 1 28 . 1 1 8 8 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 248 1 29 . 1 1 8 8 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 248 1 30 . 1 1 8 8 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 248 1 31 . 1 1 9 9 SER H H 1 8.53 . . 1 . . . . . . . . 248 1 32 . 1 1 9 9 SER HA H 1 4.34 . . 1 . . . . . . . . 248 1 33 . 1 1 9 9 SER HB2 H 1 3.91 . . 2 . . . . . . . . 248 1 34 . 1 1 9 9 SER HB3 H 1 4.01 . . 2 . . . . . . . . 248 1 35 . 1 1 10 10 SER H H 1 7.58 . . 1 . . . . . . . . 248 1 36 . 1 1 10 10 SER HA H 1 4.67 . . 1 . . . . . . . . 248 1 37 . 1 1 10 10 SER HB2 H 1 3.65 . . 2 . . . . . . . . 248 1 38 . 1 1 10 10 SER HB3 H 1 4.32 . . 2 . . . . . . . . 248 1 39 . 1 1 11 11 CYS H H 1 7.25 . . 1 . . . . . . . . 248 1 40 . 1 1 11 11 CYS HA H 1 4.58 . . 1 . . . . . . . . 248 1 41 . 1 1 11 11 CYS HB2 H 1 2.89 . . 2 . . . . . . . . 248 1 42 . 1 1 11 11 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 248 1 43 . 1 1 12 12 ASN H H 1 8.43 . . 1 . . . . . . . . 248 1 44 . 1 1 12 12 ASN HA H 1 5.13 . . 1 . . . . . . . . 248 1 45 . 1 1 12 12 ASN HB2 H 1 2.84 . . 2 . . . . . . . . 248 1 46 . 1 1 12 12 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 248 1 47 . 1 1 12 12 ASN HD21 H 1 6.81 . . 2 . . . . . . . . 248 1 48 . 1 1 12 12 ASN HD22 H 1 7.52 . . 2 . . . . . . . . 248 1 49 . 1 1 13 13 CYS H H 1 9.45 . . 1 . . . . . . . . 248 1 50 . 1 1 13 13 CYS HA H 1 3.85 . . 1 . . . . . . . . 248 1 51 . 1 1 13 13 CYS HB2 H 1 3.02 . . 1 . . . . . . . . 248 1 52 . 1 1 13 13 CYS HB3 H 1 3.02 . . 1 . . . . . . . . 248 1 53 . 1 1 14 14 GLY H H 1 8.56 . . 1 . . . . . . . . 248 1 54 . 1 1 14 14 GLY HA2 H 1 3.71 . . 2 . . . . . . . . 248 1 55 . 1 1 14 14 GLY HA3 H 1 4.09 . . 2 . . . . . . . . 248 1 56 . 1 1 15 15 SER H H 1 8.6 . . 1 . . . . . . . . 248 1 57 . 1 1 15 15 SER HA H 1 4.15 . . 1 . . . . . . . . 248 1 58 . 1 1 15 15 SER HB2 H 1 3.86 . . 1 . . . . . . . . 248 1 59 . 1 1 15 15 SER HB3 H 1 3.86 . . 1 . . . . . . . . 248 1 60 . 1 1 16 16 GLY H H 1 8.61 . . 1 . . . . . . . . 248 1 61 . 1 1 16 16 GLY HA2 H 1 3.77 . . 2 . . . . . . . . 248 1 62 . 1 1 16 16 GLY HA3 H 1 4 . . 2 . . . . . . . . 248 1 63 . 1 1 17 17 CYS H H 1 7.28 . . 1 . . . . . . . . 248 1 64 . 1 1 17 17 CYS HA H 1 4.14 . . 1 . . . . . . . . 248 1 65 . 1 1 17 17 CYS HB2 H 1 2.78 . . 2 . . . . . . . . 248 1 66 . 1 1 17 17 CYS HB3 H 1 3.18 . . 2 . . . . . . . . 248 1 67 . 1 1 18 18 SER H H 1 8.91 . . 1 . . . . . . . . 248 1 68 . 1 1 18 18 SER HA H 1 4.82 . . 1 . . . . . . . . 248 1 69 . 1 1 18 18 SER HB2 H 1 3.77 . . 2 . . . . . . . . 248 1 70 . 1 1 18 18 SER HB3 H 1 4.1 . . 2 . . . . . . . . 248 1 71 . 1 1 19 19 CYS H H 1 9.32 . . 1 . . . . . . . . 248 1 72 . 1 1 19 19 CYS HA H 1 4.36 . . 1 . . . . . . . . 248 1 73 . 1 1 19 19 CYS HB2 H 1 2.72 . . 2 . . . . . . . . 248 1 74 . 1 1 19 19 CYS HB3 H 1 3.37 . . 2 . . . . . . . . 248 1 75 . 1 1 20 20 SER H H 1 9.29 . . 1 . . . . . . . . 248 1 76 . 1 1 20 20 SER HA H 1 4.18 . . 1 . . . . . . . . 248 1 77 . 1 1 20 20 SER HB2 H 1 3.52 . . 2 . . . . . . . . 248 1 78 . 1 1 20 20 SER HB3 H 1 3.87 . . 2 . . . . . . . . 248 1 79 . 1 1 21 21 ASN H H 1 8.97 . . 1 . . . . . . . . 248 1 80 . 1 1 21 21 ASN HA H 1 4.57 . . 1 . . . . . . . . 248 1 81 . 1 1 21 21 ASN HB2 H 1 2.54 . . 2 . . . . . . . . 248 1 82 . 1 1 21 21 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 248 1 83 . 1 1 21 21 ASN HD21 H 1 6.98 . . 2 . . . . . . . . 248 1 84 . 1 1 21 21 ASN HD22 H 1 7.57 . . 2 . . . . . . . . 248 1 85 . 1 1 22 22 CYS H H 1 6.93 . . 1 . . . . . . . . 248 1 86 . 1 1 22 22 CYS HA H 1 4.43 . . 1 . . . . . . . . 248 1 87 . 1 1 22 22 CYS HB2 H 1 2.76 . . 2 . . . . . . . . 248 1 88 . 1 1 22 22 CYS HB3 H 1 3.14 . . 2 . . . . . . . . 248 1 89 . 1 1 23 23 GLY H H 1 7.72 . . 1 . . . . . . . . 248 1 90 . 1 1 23 23 GLY HA2 H 1 3.95 . . 2 . . . . . . . . 248 1 91 . 1 1 23 23 GLY HA3 H 1 4 . . 2 . . . . . . . . 248 1 92 . 1 1 24 24 SER H H 1 8.01 . . 1 . . . . . . . . 248 1 93 . 1 1 24 24 SER HA H 1 4.43 . . 1 . . . . . . . . 248 1 94 . 1 1 24 24 SER HB2 H 1 3.52 . . 2 . . . . . . . . 248 1 95 . 1 1 24 24 SER HB3 H 1 3.8 . . 2 . . . . . . . . 248 1 96 . 1 1 25 25 LYS H H 1 7.98 . . 1 . . . . . . . . 248 1 97 . 1 1 25 25 LYS HA H 1 4.15 . . 1 . . . . . . . . 248 1 98 . 1 1 25 25 LYS HB2 H 1 1.69 . . 2 . . . . . . . . 248 1 99 . 1 1 25 25 LYS HB3 H 1 1.81 . . 2 . . . . . . . . 248 1 100 . 1 1 25 25 LYS HD2 H 1 1.37 . . 2 . . . . . . . . 248 1 101 . 1 1 25 25 LYS HD3 H 1 1.66 . . 2 . . . . . . . . 248 1 102 . 1 1 25 25 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 248 1 103 . 1 1 25 25 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 248 1 stop_ save_