################################### # 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 5246 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 5246 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 IIL H H 1 8.39 0.02 . 1 . . . . . . . . 5246 1 2 . 1 1 2 2 IIL HA H 1 3.83 0.02 . 1 . . . . . . . . 5246 1 3 . 1 1 2 2 IIL HB H 1 1.98 0.02 . 1 . . . . . . . . 5246 1 4 . 1 1 2 2 IIL HG12 H 1 1.02 0.02 . 1 . . . . . . . . 5246 1 5 . 1 1 2 2 IIL HG13 H 1 1.02 0.02 . 1 . . . . . . . . 5246 1 6 . 1 1 2 2 IIL HG2 H 1 0.64 0.02 . 1 . . . . . . . . 5246 1 7 . 1 1 2 2 IIL HD1 H 1 0.51 0.02 . 1 . . . . . . . . 5246 1 8 . 1 1 3 3 VAL H H 1 8.33 0.02 . 1 . . . . . . . . 5246 1 9 . 1 1 3 3 VAL HA H 1 3.54 0.02 . 1 . . . . . . . . 5246 1 10 . 1 1 3 3 VAL HB H 1 1.98 0.02 . 1 . . . . . . . . 5246 1 11 . 1 1 3 3 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 5246 1 12 . 1 1 3 3 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 5246 1 13 . 1 1 3 3 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 5246 1 14 . 1 1 3 3 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . 5246 1 15 . 1 1 3 3 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . 5246 1 16 . 1 1 3 3 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . 5246 1 17 . 1 1 4 4 GLU H H 1 8.40 0.02 . 1 . . . . . . . . 5246 1 18 . 1 1 4 4 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 5246 1 19 . 1 1 4 4 GLU HB2 H 1 2.19 0.02 . 2 . . . . . . . . 5246 1 20 . 1 1 4 4 GLU HB3 H 1 2.02 0.02 . 2 . . . . . . . . 5246 1 21 . 1 1 4 4 GLU HG2 H 1 2.52 0.02 . 2 . . . . . . . . 5246 1 22 . 1 1 4 4 GLU HG3 H 1 2.31 0.02 . 2 . . . . . . . . 5246 1 23 . 1 1 5 5 GLN H H 1 8.40 0.02 . 1 . . . . . . . . 5246 1 24 . 1 1 5 5 GLN HA H 1 4.11 0.02 . 1 . . . . . . . . 5246 1 25 . 1 1 5 5 GLN HB2 H 1 2.19 0.02 . 2 . . . . . . . . 5246 1 26 . 1 1 5 5 GLN HB3 H 1 2.02 0.02 . 2 . . . . . . . . 5246 1 27 . 1 1 5 5 GLN HG2 H 1 2.52 0.02 . 2 . . . . . . . . 5246 1 28 . 1 1 5 5 GLN HG3 H 1 2.29 0.02 . 2 . . . . . . . . 5246 1 29 . 1 1 6 6 CYS H H 1 8.32 0.02 . 1 . . . . . . . . 5246 1 30 . 1 1 6 6 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . 5246 1 31 . 1 1 6 6 CYS HB2 H 1 3.19 0.02 . 2 . . . . . . . . 5246 1 32 . 1 1 6 6 CYS HB3 H 1 2.90 0.02 . 2 . . . . . . . . 5246 1 33 . 1 1 7 7 CYS H H 1 8.37 0.02 . 1 . . . . . . . . 5246 1 34 . 1 1 7 7 CYS HA H 1 4.90 0.02 . 1 . . . . . . . . 5246 1 35 . 1 1 7 7 CYS HB2 H 1 3.88 0.02 . 2 . . . . . . . . 5246 1 36 . 1 1 7 7 CYS HB3 H 1 3.46 0.02 . 2 . . . . . . . . 5246 1 37 . 1 1 8 8 THR H H 1 8.28 0.02 . 1 . . . . . . . . 5246 1 38 . 1 1 8 8 THR HA H 1 4.00 0.02 . 1 . . . . . . . . 5246 1 39 . 1 1 8 8 THR HB H 1 4.49 0.02 . 1 . . . . . . . . 5246 1 40 . 1 1 8 8 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 5246 1 41 . 1 1 8 8 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 5246 1 42 . 1 1 8 8 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 5246 1 43 . 1 1 9 9 SER HA H 1 4.76 0.02 . 1 . . . . . . . . 5246 1 44 . 1 1 9 9 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . 5246 1 45 . 1 1 9 9 SER HB3 H 1 3.86 0.02 . 2 . . . . . . . . 5246 1 46 . 1 1 10 10 ILE H H 1 7.77 0.02 . 1 . . . . . . . . 5246 1 47 . 1 1 10 10 ILE HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 1 48 . 1 1 10 10 ILE HB H 1 1.50 0.02 . 1 . . . . . . . . 5246 1 49 . 1 1 10 10 ILE HG12 H 1 1.23 0.02 . 2 . . . . . . . . 5246 1 50 . 1 1 10 10 ILE HG13 H 1 0.32 0.02 . 2 . . . . . . . . 5246 1 51 . 1 1 10 10 ILE HG21 H 1 0.63 0.02 . 1 . . . . . . . . 5246 1 52 . 1 1 10 10 ILE HG22 H 1 0.63 0.02 . 1 . . . . . . . . 5246 1 53 . 1 1 10 10 ILE HG23 H 1 0.63 0.02 . 1 . . . . . . . . 5246 1 54 . 1 1 10 10 ILE HD11 H 1 0.50 0.02 . 1 . . . . . . . . 5246 1 55 . 1 1 10 10 ILE HD12 H 1 0.50 0.02 . 1 . . . . . . . . 5246 1 56 . 1 1 10 10 ILE HD13 H 1 0.50 0.02 . 1 . . . . . . . . 5246 1 57 . 1 1 11 11 CYS H H 1 9.92 0.02 . 1 . . . . . . . . 5246 1 58 . 1 1 11 11 CYS HA H 1 5.13 0.02 . 1 . . . . . . . . 5246 1 59 . 1 1 11 11 CYS HB2 H 1 3.10 0.02 . 2 . . . . . . . . 5246 1 60 . 1 1 11 11 CYS HB3 H 1 2.90 0.02 . 2 . . . . . . . . 5246 1 61 . 1 1 12 12 SER H H 1 8.55 0.02 . 1 . . . . . . . . 5246 1 62 . 1 1 12 12 SER HA H 1 4.63 0.02 . 1 . . . . . . . . 5246 1 63 . 1 1 12 12 SER HB2 H 1 4.15 0.02 . 2 . . . . . . . . 5246 1 64 . 1 1 12 12 SER HB3 H 1 3.97 0.02 . 2 . . . . . . . . 5246 1 65 . 1 1 13 13 LEU H H 1 8.75 0.02 . 1 . . . . . . . . 5246 1 66 . 1 1 13 13 LEU HA H 1 3.90 0.02 . 1 . . . . . . . . 5246 1 67 . 1 1 13 13 LEU HB2 H 1 1.56 0.02 . 2 . . . . . . . . 5246 1 68 . 1 1 13 13 LEU HB3 H 1 1.44 0.02 . 2 . . . . . . . . 5246 1 69 . 1 1 13 13 LEU HG H 1 1.39 0.02 . 1 . . . . . . . . 5246 1 70 . 1 1 13 13 LEU HD11 H 1 0.82 0.02 . 1 . . . . . . . . 5246 1 71 . 1 1 13 13 LEU HD12 H 1 0.82 0.02 . 1 . . . . . . . . 5246 1 72 . 1 1 13 13 LEU HD13 H 1 0.82 0.02 . 1 . . . . . . . . 5246 1 73 . 1 1 13 13 LEU HD21 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 74 . 1 1 13 13 LEU HD22 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 75 . 1 1 13 13 LEU HD23 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 76 . 1 1 14 14 TYR H H 1 7.63 0.02 . 1 . . . . . . . . 5246 1 77 . 1 1 14 14 TYR HA H 1 4.31 0.02 . 1 . . . . . . . . 5246 1 78 . 1 1 14 14 TYR HB2 H 1 3.00 0.02 . 1 . . . . . . . . 5246 1 79 . 1 1 14 14 TYR HB3 H 1 3.00 0.02 . 1 . . . . . . . . 5246 1 80 . 1 1 14 14 TYR HD1 H 1 7.11 0.02 . 1 . . . . . . . . 5246 1 81 . 1 1 14 14 TYR HE1 H 1 6.85 0.02 . 1 . . . . . . . . 5246 1 82 . 1 1 15 15 GLN H H 1 7.54 0.02 . 1 . . . . . . . . 5246 1 83 . 1 1 15 15 GLN HA H 1 3.99 0.02 . 1 . . . . . . . . 5246 1 84 . 1 1 15 15 GLN HB2 H 1 2.05 0.02 . 2 . . . . . . . . 5246 1 85 . 1 1 15 15 GLN HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5246 1 86 . 1 1 15 15 GLN HG2 H 1 2.41 0.02 . 2 . . . . . . . . 5246 1 87 . 1 1 15 15 GLN HG3 H 1 2.24 0.02 . 2 . . . . . . . . 5246 1 88 . 1 1 16 16 LEU H H 1 7.89 0.02 . 1 . . . . . . . . 5246 1 89 . 1 1 16 16 LEU HA H 1 4.11 0.02 . 1 . . . . . . . . 5246 1 90 . 1 1 16 16 LEU HB2 H 1 1.95 0.02 . 2 . . . . . . . . 5246 1 91 . 1 1 16 16 LEU HB3 H 1 1.51 0.02 . 2 . . . . . . . . 5246 1 92 . 1 1 16 16 LEU HG H 1 1.71 0.02 . 1 . . . . . . . . 5246 1 93 . 1 1 16 16 LEU HD11 H 1 0.78 0.02 . 1 . . . . . . . . 5246 1 94 . 1 1 16 16 LEU HD12 H 1 0.78 0.02 . 1 . . . . . . . . 5246 1 95 . 1 1 16 16 LEU HD13 H 1 0.78 0.02 . 1 . . . . . . . . 5246 1 96 . 1 1 16 16 LEU HD21 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 97 . 1 1 16 16 LEU HD22 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 98 . 1 1 16 16 LEU HD23 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 99 . 1 1 17 17 GLU H H 1 7.90 0.02 . 1 . . . . . . . . 5246 1 100 . 1 1 17 17 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 1 101 . 1 1 17 17 GLU HB2 H 1 2.02 0.02 . 2 . . . . . . . . 5246 1 102 . 1 1 17 17 GLU HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5246 1 103 . 1 1 17 17 GLU HG2 H 1 2.36 0.02 . 2 . . . . . . . . 5246 1 104 . 1 1 17 17 GLU HG3 H 1 2.28 0.02 . 2 . . . . . . . . 5246 1 105 . 1 1 18 18 ASN H H 1 7.32 0.02 . 1 . . . . . . . . 5246 1 106 . 1 1 18 18 ASN HA H 1 4.44 0.02 . 1 . . . . . . . . 5246 1 107 . 1 1 18 18 ASN HB2 H 1 2.60 0.02 . 2 . . . . . . . . 5246 1 108 . 1 1 18 18 ASN HB3 H 1 2.47 0.02 . 2 . . . . . . . . 5246 1 109 . 1 1 19 19 TYR H H 1 7.90 0.02 . 1 . . . . . . . . 5246 1 110 . 1 1 19 19 TYR HA H 1 4.19 0.02 . 1 . . . . . . . . 5246 1 111 . 1 1 19 19 TYR HB2 H 1 3.52 0.02 . 2 . . . . . . . . 5246 1 112 . 1 1 19 19 TYR HB3 H 1 2.65 0.02 . 2 . . . . . . . . 5246 1 113 . 1 1 19 19 TYR HD1 H 1 7.25 0.02 . 1 . . . . . . . . 5246 1 114 . 1 1 19 19 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5246 1 115 . 1 1 20 20 CYS H H 1 7.22 0.02 . 1 . . . . . . . . 5246 1 116 . 1 1 20 20 CYS HA H 1 5.13 0.02 . 1 . . . . . . . . 5246 1 117 . 1 1 20 20 CYS HB2 H 1 3.33 0.02 . 2 . . . . . . . . 5246 1 118 . 1 1 20 20 CYS HB3 H 1 2.82 0.02 . 2 . . . . . . . . 5246 1 119 . 1 1 21 21 ASN H H 1 8.06 0.02 . 1 . . . . . . . . 5246 1 120 . 1 1 21 21 ASN HA H 1 4.52 0.02 . 1 . . . . . . . . 5246 1 121 . 1 1 21 21 ASN HB2 H 1 2.79 0.02 . 2 . . . . . . . . 5246 1 122 . 1 1 21 21 ASN HB3 H 1 2.61 0.02 . 2 . . . . . . . . 5246 1 123 . 1 1 21 21 ASN HD21 H 1 7.54 0.02 . 1 . . . . . . . . 5246 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5246 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 5246 2 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 . 2 2 1 1 PHE HA H 1 4.15 0.02 . 1 . . . . . . . . 5246 2 2 . 2 2 1 1 PHE HB2 H 1 3.75 0.02 . 2 . . . . . . . . 5246 2 3 . 2 2 1 1 PHE HB3 H 1 3.15 0.02 . 2 . . . . . . . . 5246 2 4 . 2 2 1 1 PHE HD1 H 1 7.23 0.02 . 1 . . . . . . . . 5246 2 5 . 2 2 1 1 PHE HE1 H 1 7.32 0.02 . 1 . . . . . . . . 5246 2 6 . 2 2 2 2 VAL H H 1 8.24 0.02 . 1 . . . . . . . . 5246 2 7 . 2 2 2 2 VAL HA H 1 4.07 0.02 . 1 . . . . . . . . 5246 2 8 . 2 2 2 2 VAL HB H 1 2.06 0.02 . 1 . . . . . . . . 5246 2 9 . 2 2 2 2 VAL HG11 H 1 0.86 0.02 . 1 . . . . . . . . 5246 2 10 . 2 2 2 2 VAL HG12 H 1 0.86 0.02 . 1 . . . . . . . . 5246 2 11 . 2 2 2 2 VAL HG13 H 1 0.86 0.02 . 1 . . . . . . . . 5246 2 12 . 2 2 3 3 ASN H H 1 8.55 0.02 . 1 . . . . . . . . 5246 2 13 . 2 2 3 3 ASN HA H 1 4.63 0.02 . 1 . . . . . . . . 5246 2 14 . 2 2 3 3 ASN HB2 H 1 2.82 0.02 . 2 . . . . . . . . 5246 2 15 . 2 2 3 3 ASN HB3 H 1 2.71 0.02 . 2 . . . . . . . . 5246 2 16 . 2 2 4 4 GLN H H 1 8.23 0.02 . 1 . . . . . . . . 5246 2 17 . 2 2 4 4 GLN HA H 1 4.49 0.02 . 1 . . . . . . . . 5246 2 18 . 2 2 4 4 GLN HB2 H 1 2.10 0.02 . 2 . . . . . . . . 5246 2 19 . 2 2 4 4 GLN HB3 H 1 1.93 0.02 . 2 . . . . . . . . 5246 2 20 . 2 2 4 4 GLN HG2 H 1 2.18 0.02 . 2 . . . . . . . . 5246 2 21 . 2 2 4 4 GLN HG3 H 1 2.08 0.02 . 2 . . . . . . . . 5246 2 22 . 2 2 5 5 HIS H H 1 8.55 0.02 . 1 . . . . . . . . 5246 2 23 . 2 2 5 5 HIS HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 2 24 . 2 2 5 5 HIS HB2 H 1 3.52 0.02 . 2 . . . . . . . . 5246 2 25 . 2 2 5 5 HIS HB3 H 1 3.18 0.02 . 2 . . . . . . . . 5246 2 26 . 2 2 6 6 LEU H H 1 9.07 0.02 . 1 . . . . . . . . 5246 2 27 . 2 2 6 6 LEU HA H 1 4.59 0.02 . 1 . . . . . . . . 5246 2 28 . 2 2 6 6 LEU HB2 H 1 1.71 0.02 . 2 . . . . . . . . 5246 2 29 . 2 2 6 6 LEU HB3 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 30 . 2 2 6 6 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . 5246 2 31 . 2 2 6 6 LEU HD11 H 1 0.80 0.02 . 2 . . . . . . . . 5246 2 32 . 2 2 6 6 LEU HD12 H 1 0.80 0.02 . 2 . . . . . . . . 5246 2 33 . 2 2 6 6 LEU HD13 H 1 0.80 0.02 . 2 . . . . . . . . 5246 2 34 . 2 2 6 6 LEU HD21 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 35 . 2 2 6 6 LEU HD22 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 36 . 2 2 6 6 LEU HD23 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 37 . 2 2 7 7 CYS H H 1 8.71 0.02 . 1 . . . . . . . . 5246 2 38 . 2 2 7 7 CYS HA H 1 5.00 0.02 . 1 . . . . . . . . 5246 2 39 . 2 2 7 7 CYS HB2 H 1 3.22 0.02 . 2 . . . . . . . . 5246 2 40 . 2 2 7 7 CYS HB3 H 1 2.92 0.02 . 2 . . . . . . . . 5246 2 41 . 2 2 8 8 GLY H H 1 9.44 0.02 . 1 . . . . . . . . 5246 2 42 . 2 2 8 8 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . 5246 2 43 . 2 2 8 8 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . 5246 2 44 . 2 2 9 9 SER H H 1 9.10 0.02 . 1 . . . . . . . . 5246 2 45 . 2 2 9 9 SER HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 2 46 . 2 2 9 9 SER HB2 H 1 3.83 0.02 . 1 . . . . . . . . 5246 2 47 . 2 2 9 9 SER HB3 H 1 3.83 0.02 . 1 . . . . . . . . 5246 2 48 . 2 2 10 10 ASP H H 1 7.97 0.02 . 1 . . . . . . . . 5246 2 49 . 2 2 10 10 ASP HA H 1 4.41 0.02 . 1 . . . . . . . . 5246 2 50 . 2 2 10 10 ASP HB2 H 1 3.06 0.02 . 2 . . . . . . . . 5246 2 51 . 2 2 10 10 ASP HB3 H 1 2.65 0.02 . 2 . . . . . . . . 5246 2 52 . 2 2 11 11 LEU H H 1 6.84 0.02 . 1 . . . . . . . . 5246 2 53 . 2 2 11 11 LEU HA H 1 3.89 0.02 . 1 . . . . . . . . 5246 2 54 . 2 2 11 11 LEU HB2 H 1 1.88 0.02 . 2 . . . . . . . . 5246 2 55 . 2 2 11 11 LEU HB3 H 1 1.17 0.02 . 2 . . . . . . . . 5246 2 56 . 2 2 11 11 LEU HG H 1 1.24 0.02 . 1 . . . . . . . . 5246 2 57 . 2 2 11 11 LEU HD11 H 1 0.79 0.02 . 2 . . . . . . . . 5246 2 58 . 2 2 11 11 LEU HD12 H 1 0.79 0.02 . 2 . . . . . . . . 5246 2 59 . 2 2 11 11 LEU HD13 H 1 0.79 0.02 . 2 . . . . . . . . 5246 2 60 . 2 2 11 11 LEU HD21 H 1 0.73 0.02 . 2 . . . . . . . . 5246 2 61 . 2 2 11 11 LEU HD22 H 1 0.73 0.02 . 2 . . . . . . . . 5246 2 62 . 2 2 11 11 LEU HD23 H 1 0.73 0.02 . 2 . . . . . . . . 5246 2 63 . 2 2 12 12 VAL H H 1 6.82 0.02 . 1 . . . . . . . . 5246 2 64 . 2 2 12 12 VAL HA H 1 3.32 0.02 . 1 . . . . . . . . 5246 2 65 . 2 2 12 12 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . 5246 2 66 . 2 2 12 12 VAL HG11 H 1 0.99 0.02 . 1 . . . . . . . . 5246 2 67 . 2 2 12 12 VAL HG12 H 1 0.99 0.02 . 1 . . . . . . . . 5246 2 68 . 2 2 12 12 VAL HG13 H 1 0.99 0.02 . 1 . . . . . . . . 5246 2 69 . 2 2 13 13 GLU H H 1 8.06 0.02 . 1 . . . . . . . . 5246 2 70 . 2 2 13 13 GLU HA H 1 4.05 0.02 . 1 . . . . . . . . 5246 2 71 . 2 2 13 13 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . 5246 2 72 . 2 2 13 13 GLU HB3 H 1 2.09 0.02 . 2 . . . . . . . . 5246 2 73 . 2 2 13 13 GLU HG2 H 1 2.60 0.02 . 2 . . . . . . . . 5246 2 74 . 2 2 13 13 GLU HG3 H 1 2.43 0.02 . 2 . . . . . . . . 5246 2 75 . 2 2 14 14 ALA H H 1 7.67 0.02 . 1 . . . . . . . . 5246 2 76 . 2 2 14 14 ALA HA H 1 4.05 0.02 . 1 . . . . . . . . 5246 2 77 . 2 2 14 14 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 5246 2 78 . 2 2 14 14 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 5246 2 79 . 2 2 14 14 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 5246 2 80 . 2 2 15 15 LEU H H 1 8.07 0.02 . 1 . . . . . . . . 5246 2 81 . 2 2 15 15 LEU HA H 1 3.71 0.02 . 1 . . . . . . . . 5246 2 82 . 2 2 15 15 LEU HB2 H 1 1.06 0.02 . 2 . . . . . . . . 5246 2 83 . 2 2 15 15 LEU HB3 H 1 0.27 0.02 . 2 . . . . . . . . 5246 2 84 . 2 2 15 15 LEU HG H 1 1.23 0.02 . 1 . . . . . . . . 5246 2 85 . 2 2 15 15 LEU HD11 H 1 0.52 0.02 . 2 . . . . . . . . 5246 2 86 . 2 2 15 15 LEU HD12 H 1 0.52 0.02 . 2 . . . . . . . . 5246 2 87 . 2 2 15 15 LEU HD13 H 1 0.52 0.02 . 2 . . . . . . . . 5246 2 88 . 2 2 15 15 LEU HD21 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 2 89 . 2 2 15 15 LEU HD22 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 2 90 . 2 2 15 15 LEU HD23 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 2 91 . 2 2 16 16 TYR H H 1 8.29 0.02 . 1 . . . . . . . . 5246 2 92 . 2 2 16 16 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 2 93 . 2 2 16 16 TYR HB2 H 1 3.17 0.02 . 2 . . . . . . . . 5246 2 94 . 2 2 16 16 TYR HB3 H 1 3.13 0.02 . 2 . . . . . . . . 5246 2 95 . 2 2 16 16 TYR HD1 H 1 7.21 0.02 . 1 . . . . . . . . 5246 2 96 . 2 2 16 16 TYR HE1 H 1 6.80 0.02 . 1 . . . . . . . . 5246 2 97 . 2 2 17 17 LEU H H 1 7.72 0.02 . 1 . . . . . . . . 5246 2 98 . 2 2 17 17 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 5246 2 99 . 2 2 17 17 LEU HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5246 2 100 . 2 2 17 17 LEU HB3 H 1 1.76 0.02 . 2 . . . . . . . . 5246 2 101 . 2 2 17 17 LEU HG H 1 1.78 0.02 . 1 . . . . . . . . 5246 2 102 . 2 2 17 17 LEU HD11 H 1 0.93 0.02 . 2 . . . . . . . . 5246 2 103 . 2 2 17 17 LEU HD12 H 1 0.93 0.02 . 2 . . . . . . . . 5246 2 104 . 2 2 17 17 LEU HD13 H 1 0.93 0.02 . 2 . . . . . . . . 5246 2 105 . 2 2 17 17 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . 5246 2 106 . 2 2 17 17 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . 5246 2 107 . 2 2 17 17 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . 5246 2 108 . 2 2 18 18 VAL H H 1 8.34 0.02 . 1 . . . . . . . . 5246 2 109 . 2 2 18 18 VAL HA H 1 3.77 0.02 . 1 . . . . . . . . 5246 2 110 . 2 2 18 18 VAL HB H 1 1.98 0.02 . 1 . . . . . . . . 5246 2 111 . 2 2 18 18 VAL HG11 H 1 1.01 0.02 . 2 . . . . . . . . 5246 2 112 . 2 2 18 18 VAL HG12 H 1 1.01 0.02 . 2 . . . . . . . . 5246 2 113 . 2 2 18 18 VAL HG13 H 1 1.01 0.02 . 2 . . . . . . . . 5246 2 114 . 2 2 18 18 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 5246 2 115 . 2 2 18 18 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 5246 2 116 . 2 2 18 18 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 5246 2 117 . 2 2 19 19 CYS H H 1 8.84 0.02 . 1 . . . . . . . . 5246 2 118 . 2 2 19 19 CYS HA H 1 4.84 0.02 . 1 . . . . . . . . 5246 2 119 . 2 2 19 19 CYS HB2 H 1 3.32 0.02 . 2 . . . . . . . . 5246 2 120 . 2 2 19 19 CYS HB3 H 1 2.88 0.02 . 2 . . . . . . . . 5246 2 121 . 2 2 20 20 GLY H H 1 7.79 0.02 . 1 . . . . . . . . 5246 2 122 . 2 2 20 20 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . 5246 2 123 . 2 2 20 20 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . 5246 2 124 . 2 2 21 21 GLU H H 1 9.11 0.02 . 1 . . . . . . . . 5246 2 125 . 2 2 21 21 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 2 126 . 2 2 21 21 GLU HB2 H 1 2.21 0.02 . 2 . . . . . . . . 5246 2 127 . 2 2 21 21 GLU HB3 H 1 2.06 0.02 . 2 . . . . . . . . 5246 2 128 . 2 2 21 21 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 5246 2 129 . 2 2 22 22 ARG H H 1 8.12 0.02 . 1 . . . . . . . . 5246 2 130 . 2 2 22 22 ARG HA H 1 4.19 0.02 . 1 . . . . . . . . 5246 2 131 . 2 2 22 22 ARG HB2 H 1 2.16 0.02 . 2 . . . . . . . . 5246 2 132 . 2 2 22 22 ARG HB3 H 1 2.06 0.02 . 2 . . . . . . . . 5246 2 133 . 2 2 22 22 ARG HG2 H 1 1.90 0.02 . 2 . . . . . . . . 5246 2 134 . 2 2 22 22 ARG HG3 H 1 1.85 0.02 . 2 . . . . . . . . 5246 2 135 . 2 2 22 22 ARG HD2 H 1 3.39 0.02 . 2 . . . . . . . . 5246 2 136 . 2 2 22 22 ARG HD3 H 1 3.32 0.02 . 2 . . . . . . . . 5246 2 137 . 2 2 23 23 GLY H H 1 7.37 0.02 . 1 . . . . . . . . 5246 2 138 . 2 2 23 23 GLY HA2 H 1 4.13 0.02 . 2 . . . . . . . . 5246 2 139 . 2 2 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 5246 2 140 . 2 2 24 24 PHE H H 1 7.55 0.02 . 1 . . . . . . . . 5246 2 141 . 2 2 24 24 PHE HA H 1 5.31 0.02 . 1 . . . . . . . . 5246 2 142 . 2 2 24 24 PHE HB2 H 1 3.07 0.02 . 2 . . . . . . . . 5246 2 143 . 2 2 24 24 PHE HB3 H 1 2.87 0.02 . 2 . . . . . . . . 5246 2 144 . 2 2 24 24 PHE HD1 H 1 6.66 0.02 . 1 . . . . . . . . 5246 2 145 . 2 2 24 24 PHE HE1 H 1 6.82 0.02 . 1 . . . . . . . . 5246 2 146 . 2 2 25 25 PHE H H 1 8.56 0.02 . 1 . . . . . . . . 5246 2 147 . 2 2 25 25 PHE HA H 1 4.94 0.02 . 1 . . . . . . . . 5246 2 148 . 2 2 25 25 PHE HB2 H 1 3.19 0.02 . 2 . . . . . . . . 5246 2 149 . 2 2 25 25 PHE HB3 H 1 3.04 0.02 . 2 . . . . . . . . 5246 2 150 . 2 2 25 25 PHE HD1 H 1 7.19 0.02 . 1 . . . . . . . . 5246 2 151 . 2 2 25 25 PHE HE1 H 1 7.26 0.02 . 1 . . . . . . . . 5246 2 152 . 2 2 26 26 TYR H H 1 8.31 0.02 . 1 . . . . . . . . 5246 2 153 . 2 2 26 26 TYR HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 2 154 . 2 2 26 26 TYR HB2 H 1 2.89 0.02 . 1 . . . . . . . . 5246 2 155 . 2 2 26 26 TYR HD1 H 1 7.10 0.02 . 1 . . . . . . . . 5246 2 156 . 2 2 26 26 TYR HE1 H 1 6.76 0.02 . 1 . . . . . . . . 5246 2 157 . 2 2 27 27 THR H H 1 7.80 0.02 . 1 . . . . . . . . 5246 2 158 . 2 2 27 27 THR HA H 1 4.59 0.02 . 1 . . . . . . . . 5246 2 159 . 2 2 27 27 THR HB H 1 4.13 0.02 . 1 . . . . . . . . 5246 2 160 . 2 2 27 27 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 161 . 2 2 27 27 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 162 . 2 2 27 27 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 163 . 2 2 28 28 LYS H H 1 8.54 0.02 . 1 . . . . . . . . 5246 2 164 . 2 2 28 28 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 2 165 . 2 2 28 28 LYS HB2 H 1 1.80 0.02 . 2 . . . . . . . . 5246 2 166 . 2 2 28 28 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 5246 2 167 . 2 2 28 28 LYS HG2 H 1 1.42 0.02 . 1 . . . . . . . . 5246 2 168 . 2 2 28 28 LYS HD2 H 1 1.62 0.02 . 1 . . . . . . . . 5246 2 169 . 2 2 28 28 LYS HE2 H 1 2.89 0.02 . 1 . . . . . . . . 5246 2 170 . 2 2 29 29 PRO HA H 1 4.47 0.02 . 1 . . . . . . . . 5246 2 171 . 2 2 29 29 PRO HB2 H 1 2.29 0.02 . 2 . . . . . . . . 5246 2 172 . 2 2 29 29 PRO HB3 H 1 1.97 0.02 . 2 . . . . . . . . 5246 2 173 . 2 2 29 29 PRO HG2 H 1 1.97 0.02 . 1 . . . . . . . . 5246 2 174 . 2 2 29 29 PRO HD2 H 1 3.63 0.02 . 2 . . . . . . . . 5246 2 175 . 2 2 29 29 PRO HD3 H 1 3.53 0.02 . 2 . . . . . . . . 5246 2 176 . 2 2 30 30 THR H H 1 7.80 0.02 . 1 . . . . . . . . 5246 2 177 . 2 2 30 30 THR HA H 1 4.13 0.02 . 1 . . . . . . . . 5246 2 178 . 2 2 30 30 THR HB H 1 4.23 0.02 . 1 . . . . . . . . 5246 2 179 . 2 2 30 30 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 180 . 2 2 30 30 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 181 . 2 2 30 30 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5246 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $cond_2 _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 . 5246 3 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 IIL HA H 1 3.90 0.02 . 1 . . . . . . . . 5246 3 2 . 1 1 2 2 IIL HB H 1 1.47 0.02 . 1 . . . . . . . . 5246 3 3 . 1 1 2 2 IIL HG12 H 1 1.50 0.02 . 2 . . . . . . . . 5246 3 4 . 1 1 2 2 IIL HG13 H 1 1.03 0.02 . 2 . . . . . . . . 5246 3 5 . 1 1 2 2 IIL HG2 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 6 . 1 1 2 2 IIL HD1 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 7 . 1 1 3 3 VAL HA H 1 3.57 0.02 . 1 . . . . . . . . 5246 3 8 . 1 1 3 3 VAL HB H 1 1.96 0.02 . 1 . . . . . . . . 5246 3 9 . 1 1 3 3 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 5246 3 10 . 1 1 3 3 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 5246 3 11 . 1 1 3 3 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 5246 3 12 . 1 1 3 3 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 5246 3 13 . 1 1 3 3 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 5246 3 14 . 1 1 3 3 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 5246 3 15 . 1 1 5 5 GLN HA H 1 4.10 0.02 . 1 . . . . . . . . 5246 3 16 . 1 1 5 5 GLN HB2 H 1 2.14 0.02 . 2 . . . . . . . . 5246 3 17 . 1 1 5 5 GLN HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5246 3 18 . 1 1 5 5 GLN HG2 H 1 2.23 0.02 . 1 . . . . . . . . 5246 3 19 . 1 1 6 6 CYS H H 1 8.26 0.02 . 1 . . . . . . . . 5246 3 20 . 1 1 6 6 CYS HA H 1 4.95 0.02 . 1 . . . . . . . . 5246 3 21 . 1 1 6 6 CYS HB2 H 1 3.20 0.02 . 2 . . . . . . . . 5246 3 22 . 1 1 6 6 CYS HB3 H 1 2.86 0.02 . 2 . . . . . . . . 5246 3 23 . 1 1 7 7 CYS HA H 1 4.88 0.02 . 1 . . . . . . . . 5246 3 24 . 1 1 7 7 CYS HB2 H 1 3.83 0.02 . 2 . . . . . . . . 5246 3 25 . 1 1 7 7 CYS HB3 H 1 3.40 0.02 . 2 . . . . . . . . 5246 3 26 . 1 1 8 8 THR HA H 1 4.07 0.02 . 1 . . . . . . . . 5246 3 27 . 1 1 8 8 THR HB H 1 4.66 0.02 . 1 . . . . . . . . 5246 3 28 . 1 1 8 8 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 5246 3 29 . 1 1 8 8 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 5246 3 30 . 1 1 8 8 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 5246 3 31 . 1 1 9 9 SER HA H 1 4.70 0.02 . 1 . . . . . . . . 5246 3 32 . 1 1 9 9 SER HB2 H 1 3.95 0.02 . 2 . . . . . . . . 5246 3 33 . 1 1 9 9 SER HB3 H 1 3.80 0.02 . 2 . . . . . . . . 5246 3 34 . 1 1 10 10 ILE HA H 1 4.33 0.02 . 1 . . . . . . . . 5246 3 35 . 1 1 10 10 ILE HB H 1 1.51 0.02 . 1 . . . . . . . . 5246 3 36 . 1 1 10 10 ILE HG12 H 1 1.12 0.02 . 1 . . . . . . . . 5246 3 37 . 1 1 10 10 ILE HG13 H 1 1.12 0.02 . 1 . . . . . . . . 5246 3 38 . 1 1 10 10 ILE HG21 H 1 0.62 0.02 . 1 . . . . . . . . 5246 3 39 . 1 1 10 10 ILE HG22 H 1 0.62 0.02 . 1 . . . . . . . . 5246 3 40 . 1 1 10 10 ILE HG23 H 1 0.62 0.02 . 1 . . . . . . . . 5246 3 41 . 1 1 10 10 ILE HD11 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 42 . 1 1 10 10 ILE HD12 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 43 . 1 1 10 10 ILE HD13 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 44 . 1 1 12 12 SER HA H 1 4.62 0.02 . 1 . . . . . . . . 5246 3 45 . 1 1 12 12 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . 5246 3 46 . 1 1 12 12 SER HB3 H 1 3.94 0.02 . 2 . . . . . . . . 5246 3 47 . 1 1 13 13 LEU H H 1 8.73 0.02 . 1 . . . . . . . . 5246 3 48 . 1 1 13 13 LEU HA H 1 3.97 0.02 . 1 . . . . . . . . 5246 3 49 . 1 1 13 13 LEU HB2 H 1 1.53 0.02 . 2 . . . . . . . . 5246 3 50 . 1 1 13 13 LEU HB3 H 1 1.48 0.02 . 2 . . . . . . . . 5246 3 51 . 1 1 13 13 LEU HG H 1 1.53 0.02 . 1 . . . . . . . . 5246 3 52 . 1 1 13 13 LEU HD11 H 1 0.90 0.02 . 1 . . . . . . . . 5246 3 53 . 1 1 13 13 LEU HD12 H 1 0.90 0.02 . 1 . . . . . . . . 5246 3 54 . 1 1 13 13 LEU HD13 H 1 0.90 0.02 . 1 . . . . . . . . 5246 3 55 . 1 1 13 13 LEU HD21 H 1 0.82 0.02 . 1 . . . . . . . . 5246 3 56 . 1 1 13 13 LEU HD22 H 1 0.82 0.02 . 1 . . . . . . . . 5246 3 57 . 1 1 13 13 LEU HD23 H 1 0.82 0.02 . 1 . . . . . . . . 5246 3 58 . 1 1 14 14 TYR H H 1 7.57 0.02 . 1 . . . . . . . . 5246 3 59 . 1 1 14 14 TYR HA H 1 4.36 0.02 . 1 . . . . . . . . 5246 3 60 . 1 1 14 14 TYR HB2 H 1 3.01 0.02 . 1 . . . . . . . . 5246 3 61 . 1 1 14 14 TYR HB3 H 1 3.01 0.02 . 1 . . . . . . . . 5246 3 62 . 1 1 14 14 TYR HD1 H 1 7.12 0.02 . 1 . . . . . . . . 5246 3 63 . 1 1 14 14 TYR HE1 H 1 6.85 0.02 . 1 . . . . . . . . 5246 3 64 . 1 1 15 15 GLN H H 1 7.53 0.02 . 1 . . . . . . . . 5246 3 65 . 1 1 15 15 GLN HA H 1 4.00 0.02 . 1 . . . . . . . . 5246 3 66 . 1 1 15 15 GLN HG2 H 1 2.37 0.02 . 2 . . . . . . . . 5246 3 67 . 1 1 15 15 GLN HG3 H 1 2.19 0.02 . 2 . . . . . . . . 5246 3 68 . 1 1 16 16 LEU H H 1 7.85 0.02 . 1 . . . . . . . . 5246 3 69 . 1 1 16 16 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 5246 3 70 . 1 1 16 16 LEU HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5246 3 71 . 1 1 16 16 LEU HB3 H 1 1.48 0.02 . 2 . . . . . . . . 5246 3 72 . 1 1 16 16 LEU HG H 1 1.71 0.02 . 1 . . . . . . . . 5246 3 73 . 1 1 16 16 LEU HD11 H 1 0.74 0.02 . 1 . . . . . . . . 5246 3 74 . 1 1 16 16 LEU HD12 H 1 0.74 0.02 . 1 . . . . . . . . 5246 3 75 . 1 1 16 16 LEU HD13 H 1 0.74 0.02 . 1 . . . . . . . . 5246 3 76 . 1 1 16 16 LEU HD21 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 77 . 1 1 16 16 LEU HD22 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 78 . 1 1 16 16 LEU HD23 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 79 . 1 1 17 17 GLU H H 1 7.87 0.02 . 1 . . . . . . . . 5246 3 80 . 1 1 17 17 GLU HA H 1 4.18 0.02 . 1 . . . . . . . . 5246 3 81 . 1 1 17 17 GLU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5246 3 82 . 1 1 17 17 GLU HB3 H 1 1.99 0.02 . 1 . . . . . . . . 5246 3 83 . 1 1 17 17 GLU HG2 H 1 2.36 0.02 . 2 . . . . . . . . 5246 3 84 . 1 1 17 17 GLU HG3 H 1 2.20 0.02 . 2 . . . . . . . . 5246 3 85 . 1 1 18 18 ASN H H 1 7.32 0.02 . 1 . . . . . . . . 5246 3 86 . 1 1 18 18 ASN HA H 1 4.43 0.02 . 1 . . . . . . . . 5246 3 87 . 1 1 18 18 ASN HB2 H 1 2.57 0.02 . 2 . . . . . . . . 5246 3 88 . 1 1 18 18 ASN HB3 H 1 2.47 0.02 . 2 . . . . . . . . 5246 3 89 . 1 1 19 19 TYR H H 1 7.87 0.02 . 1 . . . . . . . . 5246 3 90 . 1 1 19 19 TYR HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 3 91 . 1 1 19 19 TYR HB2 H 1 3.52 0.02 . 2 . . . . . . . . 5246 3 92 . 1 1 19 19 TYR HB3 H 1 2.63 0.02 . 2 . . . . . . . . 5246 3 93 . 1 1 19 19 TYR HD1 H 1 7.23 0.02 . 1 . . . . . . . . 5246 3 94 . 1 1 19 19 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5246 3 95 . 1 1 20 20 CYS H H 1 7.17 0.02 . 1 . . . . . . . . 5246 3 96 . 1 1 20 20 CYS HA H 1 5.12 0.02 . 1 . . . . . . . . 5246 3 97 . 1 1 20 20 CYS HB2 H 1 3.30 0.02 . 2 . . . . . . . . 5246 3 98 . 1 1 20 20 CYS HB3 H 1 2.78 0.02 . 2 . . . . . . . . 5246 3 99 . 1 1 21 21 ASN H H 1 8.02 0.02 . 1 . . . . . . . . 5246 3 100 . 1 1 21 21 ASN HA H 1 4.50 0.02 . 1 . . . . . . . . 5246 3 101 . 1 1 21 21 ASN HB2 H 1 2.77 0.02 . 2 . . . . . . . . 5246 3 102 . 1 1 21 21 ASN HB3 H 1 2.58 0.02 . 2 . . . . . . . . 5246 3 103 . 1 1 21 21 ASN HD21 H 1 7.47 0.02 . 2 . . . . . . . . 5246 3 104 . 1 1 21 21 ASN HD22 H 1 6.38 0.02 . 2 . . . . . . . . 5246 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5246 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $cond_2 _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 . 5246 4 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 . 2 2 1 1 PHE HA H 1 3.94 0.02 . 1 . . . . . . . . 5246 4 2 . 2 2 1 1 PHE HB2 H 1 3.20 0.02 . 2 . . . . . . . . 5246 4 3 . 2 2 1 1 PHE HB3 H 1 3.03 0.02 . 2 . . . . . . . . 5246 4 4 . 2 2 3 3 ASN HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 4 5 . 2 2 3 3 ASN HB2 H 1 2.83 0.02 . 2 . . . . . . . . 5246 4 6 . 2 2 3 3 ASN HB3 H 1 2.73 0.02 . 2 . . . . . . . . 5246 4 7 . 2 2 4 4 GLN HA H 1 4.47 0.02 . 1 . . . . . . . . 5246 4 8 . 2 2 4 4 GLN HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5246 4 9 . 2 2 4 4 GLN HG2 H 1 2.10 0.02 . 1 . . . . . . . . 5246 4 10 . 2 2 5 5 HIS HA H 1 4.34 0.02 . 1 . . . . . . . . 5246 4 11 . 2 2 5 5 HIS HB2 H 1 3.44 0.02 . 2 . . . . . . . . 5246 4 12 . 2 2 5 5 HIS HB3 H 1 3.08 0.02 . 2 . . . . . . . . 5246 4 13 . 2 2 6 6 LEU H H 1 8.92 0.02 . 1 . . . . . . . . 5246 4 14 . 2 2 6 6 LEU HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 4 15 . 2 2 6 6 LEU HB2 H 1 1.70 0.02 . 2 . . . . . . . . 5246 4 16 . 2 2 6 6 LEU HB3 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 17 . 2 2 6 6 LEU HG H 1 1.54 0.02 . 1 . . . . . . . . 5246 4 18 . 2 2 6 6 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . 5246 4 19 . 2 2 6 6 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . 5246 4 20 . 2 2 6 6 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . 5246 4 21 . 2 2 6 6 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 22 . 2 2 6 6 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 23 . 2 2 6 6 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 24 . 2 2 7 7 CYS H H 1 8.63 0.02 . 1 . . . . . . . . 5246 4 25 . 2 2 7 7 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . 5246 4 26 . 2 2 7 7 CYS HB2 H 1 3.22 0.02 . 2 . . . . . . . . 5246 4 27 . 2 2 7 7 CYS HB3 H 1 2.93 0.02 . 2 . . . . . . . . 5246 4 28 . 2 2 8 8 GLY HA2 H 1 4.00 0.02 . 2 . . . . . . . . 5246 4 29 . 2 2 8 8 GLY HA3 H 1 3.86 0.02 . 2 . . . . . . . . 5246 4 30 . 2 2 9 9 SER HA H 1 4.15 0.02 . 1 . . . . . . . . 5246 4 31 . 2 2 9 9 SER HB2 H 1 4.02 0.02 . 2 . . . . . . . . 5246 4 32 . 2 2 9 9 SER HB3 H 1 3.92 0.02 . 2 . . . . . . . . 5246 4 33 . 2 2 10 10 ASP H H 1 7.98 0.02 . 1 . . . . . . . . 5246 4 34 . 2 2 10 10 ASP HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 4 35 . 2 2 10 10 ASP HB2 H 1 3.00 0.02 . 2 . . . . . . . . 5246 4 36 . 2 2 10 10 ASP HB3 H 1 2.65 0.02 . 2 . . . . . . . . 5246 4 37 . 2 2 11 11 LEU H H 1 6.93 0.02 . 1 . . . . . . . . 5246 4 38 . 2 2 11 11 LEU HA H 1 3.88 0.02 . 1 . . . . . . . . 5246 4 39 . 2 2 11 11 LEU HB2 H 1 1.85 0.02 . 2 . . . . . . . . 5246 4 40 . 2 2 11 11 LEU HB3 H 1 1.16 0.02 . 2 . . . . . . . . 5246 4 41 . 2 2 11 11 LEU HG H 1 1.23 0.02 . 1 . . . . . . . . 5246 4 42 . 2 2 11 11 LEU HD11 H 1 0.75 0.02 . 2 . . . . . . . . 5246 4 43 . 2 2 11 11 LEU HD12 H 1 0.75 0.02 . 2 . . . . . . . . 5246 4 44 . 2 2 11 11 LEU HD13 H 1 0.75 0.02 . 2 . . . . . . . . 5246 4 45 . 2 2 11 11 LEU HD21 H 1 0.63 0.02 . 2 . . . . . . . . 5246 4 46 . 2 2 11 11 LEU HD22 H 1 0.63 0.02 . 2 . . . . . . . . 5246 4 47 . 2 2 11 11 LEU HD23 H 1 0.63 0.02 . 2 . . . . . . . . 5246 4 48 . 2 2 12 12 VAL H H 1 7.13 0.02 . 1 . . . . . . . . 5246 4 49 . 2 2 12 12 VAL HA H 1 3.20 0.02 . 1 . . . . . . . . 5246 4 50 . 2 2 12 12 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . 5246 4 51 . 2 2 12 12 VAL HG11 H 1 1.06 0.02 . 2 . . . . . . . . 5246 4 52 . 2 2 12 12 VAL HG12 H 1 1.06 0.02 . 2 . . . . . . . . 5246 4 53 . 2 2 12 12 VAL HG13 H 1 1.06 0.02 . 2 . . . . . . . . 5246 4 54 . 2 2 12 12 VAL HG21 H 1 0.98 0.02 . 2 . . . . . . . . 5246 4 55 . 2 2 12 12 VAL HG22 H 1 0.98 0.02 . 2 . . . . . . . . 5246 4 56 . 2 2 12 12 VAL HG23 H 1 0.98 0.02 . 2 . . . . . . . . 5246 4 57 . 2 2 13 13 GLU HA H 1 4.06 0.02 . 1 . . . . . . . . 5246 4 58 . 2 2 13 13 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . 5246 4 59 . 2 2 13 13 GLU HB3 H 1 2.07 0.02 . 2 . . . . . . . . 5246 4 60 . 2 2 13 13 GLU HG2 H 1 2.54 0.02 . 1 . . . . . . . . 5246 4 61 . 2 2 14 14 ALA H H 1 7.56 0.02 . 1 . . . . . . . . 5246 4 62 . 2 2 14 14 ALA HA H 1 4.13 0.02 . 1 . . . . . . . . 5246 4 63 . 2 2 14 14 ALA HB1 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 64 . 2 2 14 14 ALA HB2 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 65 . 2 2 14 14 ALA HB3 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 66 . 2 2 15 15 LEU H H 1 8.03 0.02 . 1 . . . . . . . . 5246 4 67 . 2 2 15 15 LEU HA H 1 3.72 0.02 . 1 . . . . . . . . 5246 4 68 . 2 2 15 15 LEU HB2 H 1 1.07 0.02 . 2 . . . . . . . . 5246 4 69 . 2 2 15 15 LEU HB3 H 1 0.28 0.02 . 2 . . . . . . . . 5246 4 70 . 2 2 15 15 LEU HG H 1 1.20 0.02 . 1 . . . . . . . . 5246 4 71 . 2 2 15 15 LEU HD11 H 1 0.50 0.02 . 2 . . . . . . . . 5246 4 72 . 2 2 15 15 LEU HD12 H 1 0.50 0.02 . 2 . . . . . . . . 5246 4 73 . 2 2 15 15 LEU HD13 H 1 0.50 0.02 . 2 . . . . . . . . 5246 4 74 . 2 2 15 15 LEU HD21 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 4 75 . 2 2 15 15 LEU HD22 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 4 76 . 2 2 15 15 LEU HD23 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 4 77 . 2 2 16 16 TYR H H 1 8.23 0.02 . 1 . . . . . . . . 5246 4 78 . 2 2 16 16 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 4 79 . 2 2 16 16 TYR HB2 H 1 3.15 0.02 . 1 . . . . . . . . 5246 4 80 . 2 2 16 16 TYR HB3 H 1 3.15 0.02 . 1 . . . . . . . . 5246 4 81 . 2 2 16 16 TYR HD1 H 1 7.23 0.02 . 1 . . . . . . . . 5246 4 82 . 2 2 16 16 TYR HE1 H 1 6.78 0.02 . 1 . . . . . . . . 5246 4 83 . 2 2 17 17 LEU H H 1 7.63 0.02 . 1 . . . . . . . . 5246 4 84 . 2 2 17 17 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . 5246 4 85 . 2 2 17 17 LEU HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5246 4 86 . 2 2 17 17 LEU HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5246 4 87 . 2 2 17 17 LEU HG H 1 1.77 0.02 . 1 . . . . . . . . 5246 4 88 . 2 2 17 17 LEU HD11 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 89 . 2 2 17 17 LEU HD12 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 90 . 2 2 17 17 LEU HD13 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 91 . 2 2 17 17 LEU HD21 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 92 . 2 2 17 17 LEU HD22 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 93 . 2 2 17 17 LEU HD23 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 94 . 2 2 18 18 VAL H H 1 8.17 0.02 . 1 . . . . . . . . 5246 4 95 . 2 2 18 18 VAL HA H 1 3.82 0.02 . 1 . . . . . . . . 5246 4 96 . 2 2 18 18 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . 5246 4 97 . 2 2 18 18 VAL HG11 H 1 1.04 0.02 . 2 . . . . . . . . 5246 4 98 . 2 2 18 18 VAL HG12 H 1 1.04 0.02 . 2 . . . . . . . . 5246 4 99 . 2 2 18 18 VAL HG13 H 1 1.04 0.02 . 2 . . . . . . . . 5246 4 100 . 2 2 18 18 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 5246 4 101 . 2 2 18 18 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 5246 4 102 . 2 2 18 18 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 5246 4 103 . 2 2 19 19 CYS H H 1 8.82 0.02 . 1 . . . . . . . . 5246 4 104 . 2 2 19 19 CYS HA H 1 4.80 0.02 . 1 . . . . . . . . 5246 4 105 . 2 2 19 19 CYS HB2 H 1 3.30 0.02 . 2 . . . . . . . . 5246 4 106 . 2 2 19 19 CYS HB3 H 1 2.83 0.02 . 2 . . . . . . . . 5246 4 107 . 2 2 20 20 GLY H H 1 7.78 0.02 . 1 . . . . . . . . 5246 4 108 . 2 2 20 20 GLY HA2 H 1 4.03 0.02 . 2 . . . . . . . . 5246 4 109 . 2 2 20 20 GLY HA3 H 1 3.93 0.02 . 2 . . . . . . . . 5246 4 110 . 2 2 21 21 GLU HA H 1 4.10 0.02 . 1 . . . . . . . . 5246 4 111 . 2 2 21 21 GLU HB2 H 1 2.16 0.02 . 1 . . . . . . . . 5246 4 112 . 2 2 21 21 GLU HG2 H 1 2.26 0.02 . 1 . . . . . . . . 5246 4 113 . 2 2 22 22 ARG H H 1 8.07 0.02 . 1 . . . . . . . . 5246 4 114 . 2 2 22 22 ARG HA H 1 4.15 0.02 . 1 . . . . . . . . 5246 4 115 . 2 2 22 22 ARG HB2 H 1 2.13 0.02 . 2 . . . . . . . . 5246 4 116 . 2 2 22 22 ARG HB3 H 1 2.07 0.02 . 2 . . . . . . . . 5246 4 117 . 2 2 22 22 ARG HG2 H 1 1.85 0.02 . 1 . . . . . . . . 5246 4 118 . 2 2 22 22 ARG HG3 H 1 1.85 0.02 . 1 . . . . . . . . 5246 4 119 . 2 2 22 22 ARG HD2 H 1 3.37 0.02 . 2 . . . . . . . . 5246 4 120 . 2 2 22 22 ARG HD3 H 1 3.30 0.02 . 2 . . . . . . . . 5246 4 121 . 2 2 23 23 GLY H H 1 7.34 0.02 . 1 . . . . . . . . 5246 4 122 . 2 2 23 23 GLY HA2 H 1 4.15 0.02 . 2 . . . . . . . . 5246 4 123 . 2 2 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 5246 4 124 . 2 2 24 24 PHE H H 1 7.53 0.02 . 1 . . . . . . . . 5246 4 125 . 2 2 24 24 PHE HA H 1 5.30 0.02 . 1 . . . . . . . . 5246 4 126 . 2 2 24 24 PHE HB2 H 1 3.08 0.02 . 2 . . . . . . . . 5246 4 127 . 2 2 24 24 PHE HB3 H 1 2.86 0.02 . 2 . . . . . . . . 5246 4 128 . 2 2 24 24 PHE HD1 H 1 6.63 0.02 . 1 . . . . . . . . 5246 4 129 . 2 2 24 24 PHE HE1 H 1 6.79 0.02 . 1 . . . . . . . . 5246 4 130 . 2 2 25 25 PHE H H 1 8.53 0.02 . 1 . . . . . . . . 5246 4 131 . 2 2 25 25 PHE HA H 1 4.80 0.02 . 1 . . . . . . . . 5246 4 132 . 2 2 25 25 PHE HB2 H 1 3.27 0.02 . 2 . . . . . . . . 5246 4 133 . 2 2 25 25 PHE HB3 H 1 3.18 0.02 . 2 . . . . . . . . 5246 4 134 . 2 2 25 25 PHE HD1 H 1 7.19 0.02 . 1 . . . . . . . . 5246 4 135 . 2 2 25 25 PHE HE1 H 1 7.27 0.02 . 1 . . . . . . . . 5246 4 136 . 2 2 26 26 TYR H H 1 8.26 0.02 . 1 . . . . . . . . 5246 4 137 . 2 2 26 26 TYR HA H 1 4.55 0.02 . 1 . . . . . . . . 5246 4 138 . 2 2 26 26 TYR HB2 H 1 3.01 0.02 . 1 . . . . . . . . 5246 4 139 . 2 2 26 26 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5246 4 140 . 2 2 26 26 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5246 4 141 . 2 2 27 27 THR H H 1 7.73 0.02 . 1 . . . . . . . . 5246 4 142 . 2 2 27 27 THR HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 4 143 . 2 2 27 27 THR HB H 1 4.13 0.02 . 1 . . . . . . . . 5246 4 144 . 2 2 28 28 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 4 145 . 2 2 28 28 LYS HB2 H 1 1.78 0.02 . 2 . . . . . . . . 5246 4 146 . 2 2 28 28 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 5246 4 147 . 2 2 28 28 LYS HG2 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 148 . 2 2 28 28 LYS HD2 H 1 1.63 0.02 . 1 . . . . . . . . 5246 4 149 . 2 2 28 28 LYS HE2 H 1 2.90 0.02 . 1 . . . . . . . . 5246 4 150 . 2 2 29 29 PRO HA H 1 4.46 0.02 . 1 . . . . . . . . 5246 4 151 . 2 2 29 29 PRO HB2 H 1 2.27 0.02 . 2 . . . . . . . . 5246 4 152 . 2 2 29 29 PRO HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5246 4 153 . 2 2 29 29 PRO HG2 H 1 1.96 0.02 . 1 . . . . . . . . 5246 4 154 . 2 2 29 29 PRO HD2 H 1 3.66 0.02 . 2 . . . . . . . . 5246 4 155 . 2 2 29 29 PRO HD3 H 1 3.54 0.02 . 2 . . . . . . . . 5246 4 156 . 2 2 30 30 THR H H 1 7.73 0.02 . 1 . . . . . . . . 5246 4 157 . 2 2 30 30 THR HA H 1 4.12 0.02 . 1 . . . . . . . . 5246 4 158 . 2 2 30 30 THR HB H 1 4.22 0.02 . 1 . . . . . . . . 5246 4 159 . 2 2 30 30 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 5246 4 160 . 2 2 30 30 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 5246 4 161 . 2 2 30 30 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 5246 4 stop_ save_