################################### # 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_CS_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CS_1 _Assigned_chem_shift_list.Entry_ID 4997 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_H2O _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 'COSY with DQF' 1 $sample_1 . 4997 1 2 'TOCSY/NOESY with WaterGate' 1 $sample_1 . 4997 1 3 'HSQC: Gradient enhanced' 1 $sample_1 . 4997 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.Ambiguity_set_ID _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 ILE H H 1 8.58 0.02 . 1 . . . . . . . . . 4997 1 2 . 1 1 2 2 ILE HA H 1 3.95 0.02 . 1 . . . . . . . . . 4997 1 3 . 1 1 2 2 ILE HB H 1 1.42 0.02 . 1 . . . . . . . . . 4997 1 4 . 1 1 2 2 ILE HG12 H 1 1.17 0.02 . 2 . . . . . . . . . 4997 1 5 . 1 1 2 2 ILE HG13 H 1 0.87 0.02 . 2 . . . . . . . . . 4997 1 6 . 1 1 2 2 ILE HG21 H 1 0.63 0.02 . 1 . . . . . . . . . 4997 1 7 . 1 1 2 2 ILE HG22 H 1 0.63 0.02 . 1 . . . . . . . . . 4997 1 8 . 1 1 2 2 ILE HG23 H 1 0.63 0.02 . 1 . . . . . . . . . 4997 1 9 . 1 1 2 2 ILE HD11 H 1 0.52 0.02 . 1 . . . . . . . . . 4997 1 10 . 1 1 2 2 ILE HD12 H 1 0.52 0.02 . 1 . . . . . . . . . 4997 1 11 . 1 1 2 2 ILE HD13 H 1 0.52 0.02 . 1 . . . . . . . . . 4997 1 12 . 1 1 3 3 VAL H H 1 8.21 0.02 . 1 . . . . . . . . . 4997 1 13 . 1 1 3 3 VAL HA H 1 3.69 0.02 . 1 . . . . . . . . . 4997 1 14 . 1 1 3 3 VAL HB H 1 1.95 0.02 . 1 . . . . . . . . . 4997 1 15 . 1 1 3 3 VAL HG11 H 1 1.00 0.02 . 2 . . . . . . . . . 4997 1 16 . 1 1 3 3 VAL HG12 H 1 1.00 0.02 . 2 . . . . . . . . . 4997 1 17 . 1 1 3 3 VAL HG13 H 1 1.00 0.02 . 2 . . . . . . . . . 4997 1 18 . 1 1 3 3 VAL HG21 H 1 0.92 0.02 . 2 . . . . . . . . . 4997 1 19 . 1 1 3 3 VAL HG22 H 1 0.92 0.02 . 2 . . . . . . . . . 4997 1 20 . 1 1 3 3 VAL HG23 H 1 0.92 0.02 . 2 . . . . . . . . . 4997 1 21 . 1 1 4 4 GLU H H 1 8.32 0.02 . 1 . . . . . . . . . 4997 1 22 . 1 1 4 4 GLU HA H 1 4.01 0.02 . 1 . . . . . . . . . 4997 1 23 . 1 1 5 5 GLN HB2 H 1 2.01 0.02 . 2 . . . . . . . . . 4997 1 24 . 1 1 5 5 GLN HB3 H 1 2.08 0.02 . 2 . . . . . . . . . 4997 1 25 . 1 1 5 5 GLN HG2 H 1 2.34 0.02 . 2 . . . . . . . . . 4997 1 26 . 1 1 5 5 GLN HG3 H 1 2.43 0.02 . 2 . . . . . . . . . 4997 1 27 . 1 1 5 5 GLN HE21 H 1 7.45 0.02 . 2 . . . . . . . . . 4997 1 28 . 1 1 5 5 GLN HE22 H 1 6.84 0.02 . 2 . . . . . . . . . 4997 1 29 . 1 1 6 6 CYS H H 1 8.32 0.02 . 1 . . . . . . . . . 4997 1 30 . 1 1 6 6 CYS HA H 1 4.85 0.02 . 1 . . . . . . . . . 4997 1 31 . 1 1 6 6 CYS HB2 H 1 3.35 0.02 . 2 . . . . . . . . . 4997 1 32 . 1 1 7 7 CYS HA H 1 4.82 0.02 . 1 . . . . . . . . . 4997 1 33 . 1 1 8 8 THR H H 1 8.36 0.02 . 1 . . . . . . . . . 4997 1 34 . 1 1 8 8 THR HA H 1 3.96 0.02 . 1 . . . . . . . . . 4997 1 35 . 1 1 8 8 THR HB H 1 4.34 0.02 . 1 . . . . . . . . . 4997 1 36 . 1 1 8 8 THR HG21 H 1 1.24 0.02 . 1 . . . . . . . . . 4997 1 37 . 1 1 8 8 THR HG22 H 1 1.24 0.02 . 1 . . . . . . . . . 4997 1 38 . 1 1 8 8 THR HG23 H 1 1.24 0.02 . 1 . . . . . . . . . 4997 1 39 . 1 1 9 9 SER HA H 1 4.09 0.02 . 1 . . . . . . . . . 4997 1 40 . 1 1 9 9 SER HB2 H 1 4.03 0.02 . 2 . . . . . . . . . 4997 1 41 . 1 1 9 9 SER HB3 H 1 3.87 0.02 . 2 . . . . . . . . . 4997 1 42 . 1 1 10 10 ILE H H 1 7.87 0.02 . 1 . . . . . . . . . 4997 1 43 . 1 1 10 10 ILE HA H 1 4.36 0.02 . 1 . . . . . . . . . 4997 1 44 . 1 1 10 10 ILE HB H 1 1.55 0.02 . 1 . . . . . . . . . 4997 1 45 . 1 1 10 10 ILE HG12 H 1 1.05 0.02 . 2 . . . . . . . . . 4997 1 46 . 1 1 10 10 ILE HG13 H 1 1.23 0.02 . 2 . . . . . . . . . 4997 1 47 . 1 1 10 10 ILE HG21 H 1 0.61 0.02 . 1 . . . . . . . . . 4997 1 48 . 1 1 10 10 ILE HG22 H 1 0.61 0.02 . 1 . . . . . . . . . 4997 1 49 . 1 1 10 10 ILE HG23 H 1 0.61 0.02 . 1 . . . . . . . . . 4997 1 50 . 1 1 10 10 ILE HD11 H 1 0.43 0.02 . 1 . . . . . . . . . 4997 1 51 . 1 1 10 10 ILE HD12 H 1 0.43 0.02 . 1 . . . . . . . . . 4997 1 52 . 1 1 10 10 ILE HD13 H 1 0.43 0.02 . 1 . . . . . . . . . 4997 1 53 . 1 1 11 11 CYS H H 1 9.79 0.02 . 1 . . . . . . . . . 4997 1 54 . 1 1 11 11 CYS HA H 1 4.95 0.02 . 1 . . . . . . . . . 4997 1 55 . 1 1 12 12 SER H H 1 8.73 0.02 . 1 . . . . . . . . . 4997 1 56 . 1 1 12 12 SER HA H 1 4.57 0.02 . 1 . . . . . . . . . 4997 1 57 . 1 1 12 12 SER HB2 H 1 4.25 0.02 . 2 . . . . . . . . . 4997 1 58 . 1 1 12 12 SER HB3 H 1 3.98 0.02 . 2 . . . . . . . . . 4997 1 59 . 1 1 13 13 LEU H H 1 8.62 0.02 . 1 . . . . . . . . . 4997 1 60 . 1 1 13 13 LEU HA H 1 3.73 0.02 . 1 . . . . . . . . . 4997 1 61 . 1 1 13 13 LEU HB2 H 1 1.33 0.02 . 2 . . . . . . . . . 4997 1 62 . 1 1 13 13 LEU HB3 H 1 1.21 0.02 . 2 . . . . . . . . . 4997 1 63 . 1 1 13 13 LEU HG H 1 0.93 0.02 . 1 . . . . . . . . . 4997 1 64 . 1 1 13 13 LEU HD11 H 1 0.78 0.02 . 1 . . . . . . . . . 4997 1 65 . 1 1 13 13 LEU HD12 H 1 0.78 0.02 . 1 . . . . . . . . . 4997 1 66 . 1 1 13 13 LEU HD13 H 1 0.78 0.02 . 1 . . . . . . . . . 4997 1 67 . 1 1 13 13 LEU HD21 H 1 0.71 0.02 . 1 . . . . . . . . . 4997 1 68 . 1 1 13 13 LEU HD22 H 1 0.71 0.02 . 1 . . . . . . . . . 4997 1 69 . 1 1 13 13 LEU HD23 H 1 0.71 0.02 . 1 . . . . . . . . . 4997 1 70 . 1 1 14 14 TYR H H 1 7.56 0.02 . 1 . . . . . . . . . 4997 1 71 . 1 1 14 14 TYR HA H 1 4.11 0.02 . 1 . . . . . . . . . 4997 1 72 . 1 1 14 14 TYR HB2 H 1 2.99 0.02 . 2 . . . . . . . . . 4997 1 73 . 1 1 14 14 TYR HB3 H 1 2.94 0.02 . 2 . . . . . . . . . 4997 1 74 . 1 1 14 14 TYR HD1 H 1 6.89 0.02 . 3 . . . . . . . . . 4997 1 75 . 1 1 14 14 TYR HE1 H 1 7.05 0.02 . 3 . . . . . . . . . 4997 1 76 . 1 1 15 15 GLN H H 1 7.51 0.02 . 1 . . . . . . . . . 4997 1 77 . 1 1 15 15 GLN HA H 1 3.94 0.02 . 1 . . . . . . . . . 4997 1 78 . 1 1 15 15 GLN HB2 H 1 2.01 0.02 . 2 . . . . . . . . . 4997 1 79 . 1 1 15 15 GLN HG2 H 1 2.33 0.02 . 2 . . . . . . . . . 4997 1 80 . 1 1 15 15 GLN HG3 H 1 2.38 0.02 . 2 . . . . . . . . . 4997 1 81 . 1 1 15 15 GLN HE21 H 1 6.84 0.02 . 2 . . . . . . . . . 4997 1 82 . 1 1 15 15 GLN HE22 H 1 7.05 0.02 . 2 . . . . . . . . . 4997 1 83 . 1 1 16 16 LEU H H 1 7.90 0.02 . 1 . . . . . . . . . 4997 1 84 . 1 1 16 16 LEU HA H 1 4.11 0.02 . 1 . . . . . . . . . 4997 1 85 . 1 1 16 16 LEU HB2 H 1 1.71 0.02 . 2 . . . . . . . . . 4997 1 86 . 1 1 17 17 GLU H H 1 8.07 0.02 . 1 . . . . . . . . . 4997 1 87 . 1 1 17 17 GLU HA H 1 4.28 0.02 . 1 . . . . . . . . . 4997 1 88 . 1 1 17 17 GLU HB2 H 1 2.06 0.02 . 2 . . . . . . . . . 4997 1 89 . 1 1 17 17 GLU HG2 H 1 2.29 0.02 . 2 . . . . . . . . . 4997 1 90 . 1 1 17 17 GLU HG3 H 1 2.54 0.02 . 2 . . . . . . . . . 4997 1 91 . 1 1 18 18 ASN H H 1 7.36 0.02 . 1 . . . . . . . . . 4997 1 92 . 1 1 18 18 ASN HA H 1 4.48 0.02 . 1 . . . . . . . . . 4997 1 93 . 1 1 18 18 ASN HB2 H 1 2.62 0.02 . 2 . . . . . . . . . 4997 1 94 . 1 1 18 18 ASN HB3 H 1 2.53 0.02 . 2 . . . . . . . . . 4997 1 95 . 1 1 18 18 ASN HD21 H 1 6.58 0.02 . 2 . . . . . . . . . 4997 1 96 . 1 1 18 18 ASN HD22 H 1 7.15 0.02 . 2 . . . . . . . . . 4997 1 97 . 1 1 19 19 TYR H H 1 7.90 0.02 . 1 . . . . . . . . . 4997 1 98 . 1 1 19 19 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . . 4997 1 99 . 1 1 19 19 TYR HB2 H 1 2.93 0.02 . 2 . . . . . . . . . 4997 1 100 . 1 1 19 19 TYR HB3 H 1 3.51 0.02 . 2 . . . . . . . . . 4997 1 101 . 1 1 19 19 TYR HD1 H 1 6.74 0.02 . 3 . . . . . . . . . 4997 1 102 . 1 1 19 19 TYR HE1 H 1 7.23 0.02 . 3 . . . . . . . . . 4997 1 103 . 1 1 20 20 CYS H H 1 7.29 0.02 . 1 . . . . . . . . . 4997 1 104 . 1 1 20 20 CYS HA H 1 5.23 0.02 . 1 . . . . . . . . . 4997 1 105 . 1 1 20 20 CYS HB2 H 1 3.32 0.02 . 2 . . . . . . . . . 4997 1 106 . 1 1 20 20 CYS HB3 H 1 2.18 0.02 . 2 . . . . . . . . . 4997 1 107 . 1 1 21 21 ASN HD21 H 1 6.27 0.02 . 2 . . . . . . . . . 4997 1 108 . 1 1 21 21 ASN HD22 H 1 7.48 0.02 . 2 . . . . . . . . . 4997 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_CS_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CS_2 _Assigned_chem_shift_list.Entry_ID 4997 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_H2O _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 'COSY with DQF' 1 $sample_1 . 4997 2 2 'TOCSY/NOESY with WaterGate' 1 $sample_1 . 4997 2 3 'HSQC: Gradient enhanced' 1 $sample_1 . 4997 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.Ambiguity_set_ID _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 4.19 0.02 . 1 . . . . . . . . . 4997 2 2 . 2 2 1 1 PHE HB2 H 1 3.13 0.02 . 1 . . . . . . . . . 4997 2 3 . 2 2 1 1 PHE HB3 H 1 3.08 0.02 . 2 . . . . . . . . . 4997 2 4 . 2 2 1 1 PHE HD1 H 1 7.18 0.02 . 2 . . . . . . . . . 4997 2 5 . 2 2 1 1 PHE HE1 H 1 7.3 0.02 . 3 . . . . . . . . . 4997 2 6 . 2 2 1 1 PHE HZ H 1 7.21 0.02 . 1 . . . . . . . . . 4997 2 7 . 2 2 2 2 VAL H H 1 7.99 0.02 . 1 . . . . . . . . . 4997 2 8 . 2 2 2 2 VAL HA H 1 4.01 0.02 . 1 . . . . . . . . . 4997 2 9 . 2 2 2 2 VAL HB H 1 1.99 0.02 . 1 . . . . . . . . . 4997 2 10 . 2 2 2 2 VAL HG11 H 1 0.78 0.02 . 2 . . . . . . . . . 4997 2 11 . 2 2 2 2 VAL HG12 H 1 0.78 0.02 . 2 . . . . . . . . . 4997 2 12 . 2 2 2 2 VAL HG13 H 1 0.78 0.02 . 2 . . . . . . . . . 4997 2 13 . 2 2 3 3 ASN H H 1 8.45 0.02 . 1 . . . . . . . . . 4997 2 14 . 2 2 3 3 ASN HA H 1 4.64 0.02 . 1 . . . . . . . . . 4997 2 15 . 2 2 3 3 ASN HB2 H 1 2.66 0.02 . 2 . . . . . . . . . 4997 2 16 . 2 2 3 3 ASN HD21 H 1 6.82 0.02 . 2 . . . . . . . . . 4997 2 17 . 2 2 3 3 ASN HD22 H 1 7.49 0.02 . 2 . . . . . . . . . 4997 2 18 . 2 2 4 4 GLN H H 1 8.36 0.02 . 1 . . . . . . . . . 4997 2 19 . 2 2 4 4 GLN HA H 1 4.43 0.02 . 1 . . . . . . . . . 4997 2 20 . 2 2 4 4 GLN HB2 H 1 2.04 0.02 . 2 . . . . . . . . . 4997 2 21 . 2 2 4 4 GLN HB3 H 1 1.87 0.02 . 2 . . . . . . . . . 4997 2 22 . 2 2 4 4 GLN HG2 H 1 2.21 0.02 . 2 . . . . . . . . . 4997 2 23 . 2 2 4 4 GLN HE21 H 1 7.37 0.02 . 2 . . . . . . . . . 4997 2 24 . 2 2 4 4 GLN HE22 H 1 6.76 0.02 . 2 . . . . . . . . . 4997 2 25 . 2 2 5 5 HIS H H 1 8.69 0.02 . 1 . . . . . . . . . 4997 2 26 . 2 2 5 5 HIS HA H 1 4.43 0.02 . 1 . . . . . . . . . 4997 2 27 . 2 2 5 5 HIS HB2 H 1 3.55 0.02 . 2 . . . . . . . . . 4997 2 28 . 2 2 5 5 HIS HB3 H 1 3.24 0.02 . 2 . . . . . . . . . 4997 2 29 . 2 2 5 5 HIS HD2 H 1 7.34 0.02 . 1 . . . . . . . . . 4997 2 30 . 2 2 5 5 HIS HE1 H 1 8.56 0.02 . 1 . . . . . . . . . 4997 2 31 . 2 2 6 6 LEU H H 1 9.08 0.02 . 1 . . . . . . . . . 4997 2 32 . 2 2 6 6 LEU HA H 1 4.47 0.02 . 1 . . . . . . . . . 4997 2 33 . 2 2 6 6 LEU HB2 H 1 1.75 0.02 . 2 . . . . . . . . . 4997 2 34 . 2 2 6 6 LEU HB3 H 1 1.56 0.02 . 2 . . . . . . . . . 4997 2 35 . 2 2 6 6 LEU HG H 1 0.87 0.02 . 1 . . . . . . . . . 4997 2 36 . 2 2 6 6 LEU HD11 H 1 0.73 0.02 . 2 . . . . . . . . . 4997 2 37 . 2 2 6 6 LEU HD12 H 1 0.73 0.02 . 2 . . . . . . . . . 4997 2 38 . 2 2 6 6 LEU HD13 H 1 0.73 0.02 . 2 . . . . . . . . . 4997 2 39 . 2 2 6 6 LEU HD21 H 1 0.66 0.02 . 2 . . . . . . . . . 4997 2 40 . 2 2 6 6 LEU HD22 H 1 0.66 0.02 . 2 . . . . . . . . . 4997 2 41 . 2 2 6 6 LEU HD23 H 1 0.66 0.02 . 2 . . . . . . . . . 4997 2 42 . 2 2 7 7 CYS H H 1 8.52 0.02 . 1 . . . . . . . . . 4997 2 43 . 2 2 7 7 CYS HA H 1 4.97 0.02 . 1 . . . . . . . . . 4997 2 44 . 2 2 7 7 CYS HB2 H 1 3.23 0.02 . 2 . . . . . . . . . 4997 2 45 . 2 2 7 7 CYS HB3 H 1 2.94 0.02 . 2 . . . . . . . . . 4997 2 46 . 2 2 8 8 GLY H H 1 9.43 0.02 . 1 . . . . . . . . . 4997 2 47 . 2 2 8 8 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . . 4997 2 48 . 2 2 8 8 GLY HA3 H 1 3.85 0.02 . 2 . . . . . . . . . 4997 2 49 . 2 2 9 9 SER H H 1 9.15 0.02 . 1 . . . . . . . . . 4997 2 50 . 2 2 9 9 SER HA H 1 3.72 0.02 . 1 . . . . . . . . . 4997 2 51 . 2 2 10 10 HIS H H 1 7.92 0.02 . 1 . . . . . . . . . 4997 2 52 . 2 2 10 10 HIS HA H 1 4.38 0.02 . 1 . . . . . . . . . 4997 2 53 . 2 2 10 10 HIS HB2 H 1 3.51 0.02 . 2 . . . . . . . . . 4997 2 54 . 2 2 10 10 HIS HB3 H 1 3.23 0.02 . 2 . . . . . . . . . 4997 2 55 . 2 2 10 10 HIS HD2 H 1 7.44 0.02 . 1 . . . . . . . . . 4997 2 56 . 2 2 10 10 HIS HE1 H 1 8.58 0.02 . 1 . . . . . . . . . 4997 2 57 . 2 2 12 12 VAL HA H 1 3.55 0.02 . 1 . . . . . . . . . 4997 2 58 . 2 2 12 12 VAL HB H 1 1.9 0.02 . 1 . . . . . . . . . 4997 2 59 . 2 2 12 12 VAL HG11 H 1 0.86 0.02 . 2 . . . . . . . . . 4997 2 60 . 2 2 12 12 VAL HG12 H 1 0.86 0.02 . 2 . . . . . . . . . 4997 2 61 . 2 2 12 12 VAL HG13 H 1 0.86 0.02 . 2 . . . . . . . . . 4997 2 62 . 2 2 14 14 ALA HA H 1 4.05 0.02 . 1 . . . . . . . . . 4997 2 63 . 2 2 14 14 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . . 4997 2 64 . 2 2 14 14 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . . 4997 2 65 . 2 2 14 14 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . . 4997 2 66 . 2 2 15 15 LEU H H 1 7.83 0.02 . 1 . . . . . . . . . 4997 2 67 . 2 2 15 15 LEU HA H 1 3.61 0.02 . 1 . . . . . . . . . 4997 2 68 . 2 2 15 15 LEU HB2 H 1 1.98 0.02 . 2 . . . . . . . . . 4997 2 69 . 2 2 15 15 LEU HG H 1 1.28 0.02 . 1 . . . . . . . . . 4997 2 70 . 2 2 15 15 LEU HD11 H 1 0.48 0.02 . 2 . . . . . . . . . 4997 2 71 . 2 2 15 15 LEU HD12 H 1 0.48 0.02 . 2 . . . . . . . . . 4997 2 72 . 2 2 15 15 LEU HD13 H 1 0.48 0.02 . 2 . . . . . . . . . 4997 2 73 . 2 2 15 15 LEU HD21 H 1 0.02 0.02 . 2 . . . . . . . . . 4997 2 74 . 2 2 15 15 LEU HD22 H 1 0.02 0.02 . 2 . . . . . . . . . 4997 2 75 . 2 2 15 15 LEU HD23 H 1 0.02 0.02 . 2 . . . . . . . . . 4997 2 76 . 2 2 17 17 LEU H H 1 7.74 0.02 . 1 . . . . . . . . . 4997 2 77 . 2 2 17 17 LEU HA H 1 3.9 0.02 . 1 . . . . . . . . . 4997 2 78 . 2 2 17 17 LEU HB2 H 1 1.85 0.02 . 2 . . . . . . . . . 4997 2 79 . 2 2 17 17 LEU HB3 H 1 1.56 0.02 . 2 . . . . . . . . . 4997 2 80 . 2 2 18 18 VAL H H 1 8.51 0.02 . 1 . . . . . . . . . 4997 2 81 . 2 2 18 18 VAL HA H 1 3.74 0.02 . 1 . . . . . . . . . 4997 2 82 . 2 2 18 18 VAL HB H 1 1.99 0.02 . 1 . . . . . . . . . 4997 2 83 . 2 2 18 18 VAL HG11 H 1 0.78 0.02 . 2 . . . . . . . . . 4997 2 84 . 2 2 18 18 VAL HG12 H 1 0.78 0.02 . 2 . . . . . . . . . 4997 2 85 . 2 2 18 18 VAL HG13 H 1 0.78 0.02 . 2 . . . . . . . . . 4997 2 86 . 2 2 18 18 VAL HG21 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 2 87 . 2 2 18 18 VAL HG22 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 2 88 . 2 2 18 18 VAL HG23 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 2 89 . 2 2 19 19 CYS H H 1 8.7 0.02 . 1 . . . . . . . . . 4997 2 90 . 2 2 19 19 CYS HA H 1 4.76 0.02 . 1 . . . . . . . . . 4997 2 91 . 2 2 19 19 CYS HB2 H 1 2.92 0.02 . 2 . . . . . . . . . 4997 2 92 . 2 2 19 19 CYS HB3 H 1 3.35 0.02 . 2 . . . . . . . . . 4997 2 93 . 2 2 20 20 GLY H H 1 7.74 0.02 . 1 . . . . . . . . . 4997 2 94 . 2 2 20 20 GLY HA2 H 1 3.77 0.02 . 2 . . . . . . . . . 4997 2 95 . 2 2 20 20 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . . 4997 2 96 . 2 2 21 21 GLU H H 1 8.98 0.02 . 1 . . . . . . . . . 4997 2 97 . 2 2 21 21 GLU HA H 1 4.19 0.02 . 1 . . . . . . . . . 4997 2 98 . 2 2 21 21 GLU HB2 H 1 2.25 0.02 . 2 . . . . . . . . . 4997 2 99 . 2 2 21 21 GLU HB3 H 1 1.99 0.02 . 2 . . . . . . . . . 4997 2 100 . 2 2 21 21 GLU HG2 H 1 2.54 0.02 . 2 . . . . . . . . . 4997 2 101 . 2 2 21 21 GLU HG3 H 1 2.11 0.02 . 2 . . . . . . . . . 4997 2 102 . 2 2 22 22 ARG H H 1 8.13 0.02 . 1 . . . . . . . . . 4997 2 103 . 2 2 22 22 ARG HA H 1 4.15 0.02 . 1 . . . . . . . . . 4997 2 104 . 2 2 22 22 ARG HG2 H 1 1.84 0.02 . 4 . . . . . . . . . 4997 2 105 . 2 2 22 22 ARG HE H 1 7.15 0.02 . 1 . . . . . . . . . 4997 2 106 . 2 2 23 23 GLY HA2 H 1 4.38 0.02 . 2 . . . . . . . . . 4997 2 107 . 2 2 23 23 GLY HA3 H 1 4.1 0.02 . 2 . . . . . . . . . 4997 2 108 . 2 2 24 24 PHE H H 1 8.39 0.02 . 1 . . . . . . . . . 4997 2 109 . 2 2 24 24 PHE HA H 1 4.99 0.02 . 1 . . . . . . . . . 4997 2 110 . 2 2 24 24 PHE HB2 H 1 2.93 0.02 . 2 . . . . . . . . . 4997 2 111 . 2 2 24 24 PHE HB3 H 1 3.22 0.02 . 2 . . . . . . . . . 4997 2 112 . 2 2 24 24 PHE HD1 H 1 6.89 0.02 . 3 . . . . . . . . . 4997 2 113 . 2 2 25 25 PHE H H 1 9.58 0.02 . 1 . . . . . . . . . 4997 2 114 . 2 2 25 25 PHE HB2 H 1 3.92 0.02 . 2 . . . . . . . . . 4997 2 115 . 2 2 25 25 PHE HB3 H 1 3.8 0.02 . 2 . . . . . . . . . 4997 2 116 . 2 2 28 28 THR H H 1 8.13 0.02 . 1 . . . . . . . . . 4997 2 117 . 2 2 28 28 THR HA H 1 4.15 0.02 . 1 . . . . . . . . . 4997 2 118 . 2 2 28 28 THR HG21 H 1 1.24 0.02 . 1 . . . . . . . . . 4997 2 119 . 2 2 28 28 THR HG22 H 1 1.24 0.02 . 1 . . . . . . . . . 4997 2 120 . 2 2 28 28 THR HG23 H 1 1.24 0.02 . 1 . . . . . . . . . 4997 2 121 . 2 2 29 29 LYS H H 1 8.29 0.02 . 1 . . . . . . . . . 4997 2 122 . 2 2 29 29 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . . 4997 2 123 . 2 2 29 29 LYS HB2 H 1 1.88 0.02 . 2 . . . . . . . . . 4997 2 124 . 2 2 29 29 LYS HG2 H 1 1.46 0.02 . 2 . . . . . . . . . 4997 2 125 . 2 2 29 29 LYS HD2 H 1 1.68 0.02 . 4 . . . . . . . . . 4997 2 126 . 2 2 29 29 LYS HE2 H 1 3 0.02 . 2 . . . . . . . . . 4997 2 127 . 2 2 29 29 LYS HZ1 H 1 7.52 0.02 . 1 . . . . . . . . . 4997 2 128 . 2 2 29 29 LYS HZ2 H 1 7.52 0.02 . 1 . . . . . . . . . 4997 2 129 . 2 2 29 29 LYS HZ3 H 1 7.52 0.02 . 1 . . . . . . . . . 4997 2 130 . 2 2 30 30 THR HA H 1 4.28 0.02 . 1 . . . . . . . . . 4997 2 131 . 2 2 30 30 THR HB H 1 4.23 0.02 . 1 . . . . . . . . . 4997 2 132 . 2 2 30 30 THR HG21 H 1 1.15 0.02 . 1 . . . . . . . . . 4997 2 133 . 2 2 30 30 THR HG22 H 1 1.15 0.02 . 1 . . . . . . . . . 4997 2 134 . 2 2 30 30 THR HG23 H 1 1.15 0.02 . 1 . . . . . . . . . 4997 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_CS_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CS_3 _Assigned_chem_shift_list.Entry_ID 4997 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $cond_TFE _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 'COSY with DQF' 2 $sample_2 . 4997 3 2 'TOCSY/NOESY with WaterGate' 2 $sample_2 . 4997 3 3 'HSQC: Gradient enhanced' 2 $sample_2 . 4997 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.Ambiguity_set_ID _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 HA2 H 1 4.09 0.02 . 2 . . . . . . . . . 4997 3 2 . 1 1 1 1 GLY HA3 H 1 4.01 0.02 . 2 . . . . . . . . . 4997 3 3 . 1 1 1 1 GLY CA C 13 43.75 0.02 . 1 . . . . . . . . . 4997 3 4 . 1 1 2 2 ILE H H 1 8.52 0.02 . 1 . . . . . . . . . 4997 3 5 . 1 1 2 2 ILE HA H 1 3.95 0.02 . 1 . . . . . . . . . 4997 3 6 . 1 1 2 2 ILE HB H 1 0.95 0.02 . 1 . . . . . . . . . 4997 3 7 . 1 1 2 2 ILE HG12 H 1 1.30 0.02 . 2 . . . . . . . . . 4997 3 8 . 1 1 2 2 ILE HG13 H 1 1.23 0.02 . 2 . . . . . . . . . 4997 3 9 . 1 1 2 2 ILE HG21 H 1 0.76 0.02 . 1 . . . . . . . . . 4997 3 10 . 1 1 2 2 ILE HG22 H 1 0.76 0.02 . 1 . . . . . . . . . 4997 3 11 . 1 1 2 2 ILE HG23 H 1 0.76 0.02 . 1 . . . . . . . . . 4997 3 12 . 1 1 2 2 ILE HD11 H 1 0.68 0.02 . 1 . . . . . . . . . 4997 3 13 . 1 1 2 2 ILE HD12 H 1 0.68 0.02 . 1 . . . . . . . . . 4997 3 14 . 1 1 2 2 ILE HD13 H 1 0.68 0.02 . 1 . . . . . . . . . 4997 3 15 . 1 1 2 2 ILE CA C 13 63.31 0.02 . 1 . . . . . . . . . 4997 3 16 . 1 1 2 2 ILE CG2 C 13 17.08 0.02 . 1 . . . . . . . . . 4997 3 17 . 1 1 2 2 ILE CD1 C 13 12.59 0.02 . 1 . . . . . . . . . 4997 3 18 . 1 1 3 3 VAL H H 1 8.11 0.02 . 1 . . . . . . . . . 4997 3 19 . 1 1 3 3 VAL HA H 1 3.38 0.02 . 1 . . . . . . . . . 4997 3 20 . 1 1 3 3 VAL HB H 1 1.95 0.02 . 1 . . . . . . . . . 4997 3 21 . 1 1 3 3 VAL HG11 H 1 0.95 0.02 . 2 . . . . . . . . . 4997 3 22 . 1 1 3 3 VAL HG12 H 1 0.95 0.02 . 2 . . . . . . . . . 4997 3 23 . 1 1 3 3 VAL HG13 H 1 0.95 0.02 . 2 . . . . . . . . . 4997 3 24 . 1 1 3 3 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . . 4997 3 25 . 1 1 3 3 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . . 4997 3 26 . 1 1 3 3 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . . 4997 3 27 . 1 1 3 3 VAL CA C 13 66.15 0.02 . 1 . . . . . . . . . 4997 3 28 . 1 1 3 3 VAL CB C 13 27.34 0.02 . 1 . . . . . . . . . 4997 3 29 . 1 1 4 4 GLU H H 1 8.19 0.02 . 1 . . . . . . . . . 4997 3 30 . 1 1 4 4 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . . 4997 3 31 . 1 1 4 4 GLU HB2 H 1 2.18 0.02 . 2 . . . . . . . . . 4997 3 32 . 1 1 4 4 GLU HB3 H 1 2.07 0.02 . 2 . . . . . . . . . 4997 3 33 . 1 1 4 4 GLU HG2 H 1 2.58 0.02 . 2 . . . . . . . . . 4997 3 34 . 1 1 4 4 GLU HG3 H 1 2.40 0.02 . 2 . . . . . . . . . 4997 3 35 . 1 1 4 4 GLU CA C 13 61.49 0.02 . 1 . . . . . . . . . 4997 3 36 . 1 1 4 4 GLU CG C 13 34.94 0.02 . 1 . . . . . . . . . 4997 3 37 . 1 1 5 5 GLN H H 1 8.26 0.02 . 1 . . . . . . . . . 4997 3 38 . 1 1 5 5 GLN HA H 1 4.05 0.02 . 1 . . . . . . . . . 4997 3 39 . 1 1 5 5 GLN HB2 H 1 2.88 0.02 . 2 . . . . . . . . . 4997 3 40 . 1 1 5 5 GLN HB3 H 1 2.10 0.02 . 2 . . . . . . . . . 4997 3 41 . 1 1 5 5 GLN HG2 H 1 2.49 0.02 . 2 . . . . . . . . . 4997 3 42 . 1 1 5 5 GLN HG3 H 1 2.42 0.02 . 2 . . . . . . . . . 4997 3 43 . 1 1 5 5 GLN HE21 H 1 7.54 0.02 . 2 . . . . . . . . . 4997 3 44 . 1 1 5 5 GLN CA C 13 59.08 0.02 . 1 . . . . . . . . . 4997 3 45 . 1 1 5 5 GLN CG C 13 33.17 0.02 . 1 . . . . . . . . . 4997 3 46 . 1 1 6 6 CYS H H 1 8.38 0.02 . 1 . . . . . . . . . 4997 3 47 . 1 1 6 6 CYS HA H 1 4.95 0.02 . 1 . . . . . . . . . 4997 3 48 . 1 1 6 6 CYS HB2 H 1 3.37 0.02 . 2 . . . . . . . . . 4997 3 49 . 1 1 6 6 CYS HB3 H 1 2.96 0.02 . 2 . . . . . . . . . 4997 3 50 . 1 1 6 6 CYS CA C 13 55.37 0.02 . 1 . . . . . . . . . 4997 3 51 . 1 1 7 7 CYS H H 1 8.29 0.02 . 1 . . . . . . . . . 4997 3 52 . 1 1 7 7 CYS HA H 1 4.89 0.02 . 1 . . . . . . . . . 4997 3 53 . 1 1 7 7 CYS HB2 H 1 3.73 0.02 . 2 . . . . . . . . . 4997 3 54 . 1 1 7 7 CYS HB3 H 1 3.32 0.02 . 2 . . . . . . . . . 4997 3 55 . 1 1 7 7 CYS CA C 13 57.41 0.02 . 1 . . . . . . . . . 4997 3 56 . 1 1 8 8 THR HA H 1 4.20 0.02 . 1 . . . . . . . . . 4997 3 57 . 1 1 8 8 THR HB H 1 4.44 0.02 . 1 . . . . . . . . . 4997 3 58 . 1 1 8 8 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . . 4997 3 59 . 1 1 8 8 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . . 4997 3 60 . 1 1 8 8 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . . 4997 3 61 . 1 1 8 8 THR CA C 13 60.47 0.02 . 1 . . . . . . . . . 4997 3 62 . 1 1 8 8 THR CB C 13 69.45 0.02 . 1 . . . . . . . . . 4997 3 63 . 1 1 8 8 THR CG2 C 13 21.99 0.02 . 1 . . . . . . . . . 4997 3 64 . 1 1 9 9 SER HA H 1 4.76 0.02 . 1 . . . . . . . . . 4997 3 65 . 1 1 9 9 SER HB2 H 1 4.08 0.02 . 2 . . . . . . . . . 4997 3 66 . 1 1 9 9 SER HB3 H 1 3.92 0.02 . 2 . . . . . . . . . 4997 3 67 . 1 1 9 9 SER CA C 13 53.44 0.02 . 1 . . . . . . . . . 4997 3 68 . 1 1 10 10 ILE H H 1 7.92 0.02 . 1 . . . . . . . . . 4997 3 69 . 1 1 10 10 ILE HA H 1 4.53 0.02 . 1 . . . . . . . . . 4997 3 70 . 1 1 10 10 ILE HB H 1 1.69 0.02 . 1 . . . . . . . . . 4997 3 71 . 1 1 10 10 ILE HG12 H 1 1.30 0.02 . 2 . . . . . . . . . 4997 3 72 . 1 1 10 10 ILE HG21 H 1 0.77 0.02 . 1 . . . . . . . . . 4997 3 73 . 1 1 10 10 ILE HG22 H 1 0.77 0.02 . 1 . . . . . . . . . 4997 3 74 . 1 1 10 10 ILE HG23 H 1 0.77 0.02 . 1 . . . . . . . . . 4997 3 75 . 1 1 10 10 ILE HD11 H 1 0.66 0.02 . 1 . . . . . . . . . 4997 3 76 . 1 1 10 10 ILE HD12 H 1 0.66 0.02 . 1 . . . . . . . . . 4997 3 77 . 1 1 10 10 ILE HD13 H 1 0.66 0.02 . 1 . . . . . . . . . 4997 3 78 . 1 1 10 10 ILE CA C 13 56.59 0.02 . 1 . . . . . . . . . 4997 3 79 . 1 1 10 10 ILE CB C 13 39.46 0.02 . 1 . . . . . . . . . 4997 3 80 . 1 1 10 10 ILE CG2 C 13 17.48 0.02 . 1 . . . . . . . . . 4997 3 81 . 1 1 10 10 ILE CD1 C 13 14.19 0.02 . 1 . . . . . . . . . 4997 3 82 . 1 1 11 11 CYS H H 1 9.37 0.02 . 1 . . . . . . . . . 4997 3 83 . 1 1 11 11 CYS HA H 1 5.08 0.02 . 1 . . . . . . . . . 4997 3 84 . 1 1 11 11 CYS CA C 13 53.62 0.02 . 1 . . . . . . . . . 4997 3 85 . 1 1 12 12 SER H H 1 8.71 0.02 . 1 . . . . . . . . . 4997 3 86 . 1 1 12 12 SER HA H 1 4.66 0.02 . 1 . . . . . . . . . 4997 3 87 . 1 1 12 12 SER HB2 H 1 4.29 0.02 . 2 . . . . . . . . . 4997 3 88 . 1 1 12 12 SER HB3 H 1 4.03 0.02 . 2 . . . . . . . . . 4997 3 89 . 1 1 12 12 SER CB C 13 66.11 0.02 . 1 . . . . . . . . . 4997 3 90 . 1 1 13 13 LEU H H 1 8.59 0.02 . 1 . . . . . . . . . 4997 3 91 . 1 1 13 13 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . . 4997 3 92 . 1 1 13 13 LEU HB2 H 1 1.51 0.02 . 2 . . . . . . . . . 4997 3 93 . 1 1 13 13 LEU HB3 H 1 1.46 0.02 . 2 . . . . . . . . . 4997 3 94 . 1 1 13 13 LEU HG H 1 1.57 0.02 . 1 . . . . . . . . . 4997 3 95 . 1 1 13 13 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . . 4997 3 96 . 1 1 13 13 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . . 4997 3 97 . 1 1 13 13 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . . 4997 3 98 . 1 1 13 13 LEU HD21 H 1 0.82 0.02 . 2 . . . . . . . . . 4997 3 99 . 1 1 13 13 LEU HD22 H 1 0.82 0.02 . 2 . . . . . . . . . 4997 3 100 . 1 1 13 13 LEU HD23 H 1 0.82 0.02 . 2 . . . . . . . . . 4997 3 101 . 1 1 13 13 LEU CA C 13 59.37 0.02 . 1 . . . . . . . . . 4997 3 102 . 1 1 13 13 LEU CB C 13 41.88 0.02 . 1 . . . . . . . . . 4997 3 103 . 1 1 14 14 TYR H H 1 7.42 0.02 . 1 . . . . . . . . . 4997 3 104 . 1 1 14 14 TYR HA H 1 4.19 0.02 . 1 . . . . . . . . . 4997 3 105 . 1 1 14 14 TYR HB2 H 1 3.03 0.02 . 2 . . . . . . . . . 4997 3 106 . 1 1 14 14 TYR HB3 H 1 2.96 0.02 . 2 . . . . . . . . . 4997 3 107 . 1 1 14 14 TYR HD1 H 1 7.12 0.02 . 3 . . . . . . . . . 4997 3 108 . 1 1 14 14 TYR HE1 H 1 6.89 0.02 . . . . . . . . . . . 4997 3 109 . 1 1 14 14 TYR CA C 13 60.47 0.02 . 1 . . . . . . . . . 4997 3 110 . 1 1 14 14 TYR CB C 13 37.89 0.02 . 1 . . . . . . . . . 4997 3 111 . 1 1 14 14 TYR CD1 C 13 132.90 0.02 . 3 . . . . . . . . . 4997 3 112 . 1 1 14 14 TYR CE1 C 13 118.59 0.02 . 3 . . . . . . . . . 4997 3 113 . 1 1 15 15 GLN H H 1 7.57 0.02 . 1 . . . . . . . . . 4997 3 114 . 1 1 15 15 GLN HA H 1 4.01 0.02 . 1 . . . . . . . . . 4997 3 115 . 1 1 15 15 GLN HG2 H 1 2.48 0.02 . 2 . . . . . . . . . 4997 3 116 . 1 1 15 15 GLN HG3 H 1 2.41 0.02 . 2 . . . . . . . . . 4997 3 117 . 1 1 15 15 GLN HE21 H 1 7.49 0.02 . 2 . . . . . . . . . 4997 3 118 . 1 1 15 15 GLN HE22 H 1 6.95 0.02 . 2 . . . . . . . . . 4997 3 119 . 1 1 15 15 GLN CA C 13 58.65 0.02 . 1 . . . . . . . . . 4997 3 120 . 1 1 15 15 GLN CB C 13 28.00 0.02 . 1 . . . . . . . . . 4997 3 121 . 1 1 16 16 LEU H H 1 7.98 0.02 . 1 . . . . . . . . . 4997 3 122 . 1 1 16 16 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . . 4997 3 123 . 1 1 16 16 LEU HB2 H 1 1.98 0.02 . 2 . . . . . . . . . 4997 3 124 . 1 1 16 16 LEU HB3 H 1 1.79 0.02 . 2 . . . . . . . . . 4997 3 125 . 1 1 16 16 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . . 4997 3 126 . 1 1 16 16 LEU HD11 H 1 0.88 0.02 . 2 . . . . . . . . . 4997 3 127 . 1 1 16 16 LEU HD12 H 1 0.88 0.02 . 2 . . . . . . . . . 4997 3 128 . 1 1 16 16 LEU HD13 H 1 0.88 0.02 . 2 . . . . . . . . . 4997 3 129 . 1 1 16 16 LEU HD21 H 1 0.83 0.02 . 2 . . . . . . . . . 4997 3 130 . 1 1 16 16 LEU HD22 H 1 0.83 0.02 . 2 . . . . . . . . . 4997 3 131 . 1 1 16 16 LEU HD23 H 1 0.83 0.02 . 2 . . . . . . . . . 4997 3 132 . 1 1 16 16 LEU CA C 13 58.48 0.02 . 1 . . . . . . . . . 4997 3 133 . 1 1 17 17 GLU H H 1 8.21 0.02 . 1 . . . . . . . . . 4997 3 134 . 1 1 17 17 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . . 4997 3 135 . 1 1 17 17 GLU HB2 H 1 2.14 0.02 . 2 . . . . . . . . . 4997 3 136 . 1 1 17 17 GLU HB3 H 1 2.08 0.02 . 2 . . . . . . . . . 4997 3 137 . 1 1 17 17 GLU HG2 H 1 2.57 0.02 . 2 . . . . . . . . . 4997 3 138 . 1 1 17 17 GLU HG3 H 1 2.43 0.02 . 2 . . . . . . . . . 4997 3 139 . 1 1 17 17 GLU CA C 13 58.43 0.02 . 1 . . . . . . . . . 4997 3 140 . 1 1 17 17 GLU CG C 13 33.41 0.02 . 1 . . . . . . . . . 4997 3 141 . 1 1 18 18 ASN H H 1 7.48 0.02 . 1 . . . . . . . . . 4997 3 142 . 1 1 18 18 ASN HA H 1 4.47 0.02 . 1 . . . . . . . . . 4997 3 143 . 1 1 18 18 ASN HB2 H 1 2.65 0.02 . 2 . . . . . . . . . 4997 3 144 . 1 1 18 18 ASN HB3 H 1 2.57 0.02 . 2 . . . . . . . . . 4997 3 145 . 1 1 18 18 ASN HD21 H 1 7.20 0.02 . 2 . . . . . . . . . 4997 3 146 . 1 1 18 18 ASN CA C 13 60.49 0.02 . 1 . . . . . . . . . 4997 3 147 . 1 1 18 18 ASN CB C 13 39.06 0.02 . 1 . . . . . . . . . 4997 3 148 . 1 1 19 19 TYR H H 1 8.01 0.02 . 1 . . . . . . . . . 4997 3 149 . 1 1 19 19 TYR HA H 1 4.51 0.02 . 1 . . . . . . . . . 4997 3 150 . 1 1 19 19 TYR HB2 H 1 3.39 0.02 . 2 . . . . . . . . . 4997 3 151 . 1 1 19 19 TYR HB3 H 1 3.06 0.02 . 2 . . . . . . . . . 4997 3 152 . 1 1 19 19 TYR HD1 H 1 7.34 0.02 . 3 . . . . . . . . . 4997 3 153 . 1 1 19 19 TYR HE1 H 1 6.83 0.02 . 3 . . . . . . . . . 4997 3 154 . 1 1 19 19 TYR CA C 13 55.42 0.02 . 1 . . . . . . . . . 4997 3 155 . 1 1 19 19 TYR CB C 13 38.52 0.02 . 1 . . . . . . . . . 4997 3 156 . 1 1 19 19 TYR CD1 C 13 130.76 0.02 . 3 . . . . . . . . . 4997 3 157 . 1 1 19 19 TYR CE1 C 13 118.27 0.02 . 3 . . . . . . . . . 4997 3 158 . 1 1 20 20 CYS H H 1 7.46 0.02 . 1 . . . . . . . . . 4997 3 159 . 1 1 20 20 CYS HA H 1 4.87 0.02 . 1 . . . . . . . . . 4997 3 160 . 1 1 20 20 CYS HB2 H 1 3.28 0.02 . 2 . . . . . . . . . 4997 3 161 . 1 1 20 20 CYS HB3 H 1 2.89 0.02 . 2 . . . . . . . . . 4997 3 162 . 1 1 20 20 CYS CA C 13 54.93 0.02 . 1 . . . . . . . . . 4997 3 163 . 1 1 21 21 ASN H H 1 8.13 0.02 . 1 . . . . . . . . . 4997 3 164 . 1 1 21 21 ASN HA H 1 4.66 0.02 . 1 . . . . . . . . . 4997 3 165 . 1 1 21 21 ASN HB2 H 1 2.87 0.02 . 2 . . . . . . . . . 4997 3 166 . 1 1 21 21 ASN HB3 H 1 2.76 0.02 . 2 . . . . . . . . . 4997 3 167 . 1 1 21 21 ASN HD21 H 1 7.48 0.02 . 2 . . . . . . . . . 4997 3 168 . 1 1 21 21 ASN CA C 13 56.82 0.02 . 1 . . . . . . . . . 4997 3 169 . 1 1 21 21 ASN CB C 13 39.27 0.02 . 1 . . . . . . . . . 4997 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_CS_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CS_4 _Assigned_chem_shift_list.Entry_ID 4997 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $cond_TFE _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 'COSY with DQF' 2 $sample_2 . 4997 4 2 'TOCSY/NOESY with WaterGate' 2 $sample_2 . 4997 4 3 'HSQC: Gradient enhanced' 2 $sample_2 . 4997 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.Ambiguity_set_ID _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 4.33 0.02 . 1 . . . . . . . . . 4997 4 2 . 2 2 1 1 PHE HB2 H 1 3.27 0.02 . 2 . . . . . . . . . 4997 4 3 . 2 2 1 1 PHE HB3 H 1 3.2 0.02 . 2 . . . . . . . . . 4997 4 4 . 2 2 1 1 PHE HD1 H 1 7.32 0.02 . 3 . . . . . . . . . 4997 4 5 . 2 2 1 1 PHE HE1 H 1 7.38 0.02 . 3 . . . . . . . . . 4997 4 6 . 2 2 1 1 PHE HZ H 1 7.42 0.02 . 1 . . . . . . . . . 4997 4 7 . 2 2 1 1 PHE CA C 13 57.41 0.02 . 1 . . . . . . . . . 4997 4 8 . 2 2 1 1 PHE CB C 13 39.85 0.02 . 1 . . . . . . . . . 4997 4 9 . 2 2 1 1 PHE CD1 C 13 132.24 0.02 . 3 . . . . . . . . . 4997 4 10 . 2 2 1 1 PHE CE1 C 13 131.97 0.02 . 3 . . . . . . . . . 4997 4 11 . 2 2 2 2 VAL H H 1 8.17 0.02 . 1 . . . . . . . . . 4997 4 12 . 2 2 2 2 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . . 4997 4 13 . 2 2 2 2 VAL HB H 1 2.01 0.02 . 1 . . . . . . . . . 4997 4 14 . 2 2 2 2 VAL HG11 H 1 0.92 0.02 . 2 . . . . . . . . . 4997 4 15 . 2 2 2 2 VAL HG12 H 1 0.92 0.02 . 2 . . . . . . . . . 4997 4 16 . 2 2 2 2 VAL HG13 H 1 0.92 0.02 . 2 . . . . . . . . . 4997 4 17 . 2 2 2 2 VAL CA C 13 62.51 0.02 . 1 . . . . . . . . . 4997 4 18 . 2 2 3 3 ASN H H 1 8.37 0.02 . 1 . . . . . . . . . 4997 4 19 . 2 2 3 3 ASN HA H 1 4.73 0.02 . 1 . . . . . . . . . 4997 4 20 . 2 2 3 3 ASN HB2 H 1 2.83 0.02 . 2 . . . . . . . . . 4997 4 21 . 2 2 3 3 ASN HB3 H 1 2.78 0.02 . 2 . . . . . . . . . 4997 4 22 . 2 2 3 3 ASN HD21 H 1 7.57 0.02 . 2 . . . . . . . . . 4997 4 23 . 2 2 3 3 ASN HD22 H 1 6.88 0.02 . 2 . . . . . . . . . 4997 4 24 . 2 2 3 3 ASN CA C 13 56.63 0.02 . 1 . . . . . . . . . 4997 4 25 . 2 2 3 3 ASN CB C 13 39.03 0.02 . 1 . . . . . . . . . 4997 4 26 . 2 2 4 4 GLN H H 1 8.39 0.02 . 1 . . . . . . . . . 4997 4 27 . 2 2 4 4 GLN HA H 1 4.41 0.02 . 1 . . . . . . . . . 4997 4 28 . 2 2 4 4 GLN HB2 H 1 2.15 0.02 . 2 . . . . . . . . . 4997 4 29 . 2 2 4 4 GLN HB3 H 1 1.92 0.02 . 2 . . . . . . . . . 4997 4 30 . 2 2 4 4 GLN HG2 H 1 2.32 0.02 . 2 . . . . . . . . . 4997 4 31 . 2 2 4 4 GLN HG3 H 1 2.26 0.02 . 2 . . . . . . . . . 4997 4 32 . 2 2 4 4 GLN HE21 H 1 7.27 0.02 . 2 . . . . . . . . . 4997 4 33 . 2 2 4 4 GLN HE22 H 1 6.69 0.02 . 2 . . . . . . . . . 4997 4 34 . 2 2 4 4 GLN CA C 13 56.5 0.02 . 1 . . . . . . . . . 4997 4 35 . 2 2 4 4 GLN CB C 13 31.86 0.02 . 1 . . . . . . . . . 4997 4 36 . 2 2 5 5 HIS H H 1 8.57 0.02 . 1 . . . . . . . . . 4997 4 37 . 2 2 5 5 HIS HA H 1 4.58 0.02 . 1 . . . . . . . . . 4997 4 38 . 2 2 5 5 HIS HB2 H 1 3.58 0.02 . 2 . . . . . . . . . 4997 4 39 . 2 2 5 5 HIS HB3 H 1 3.32 0.02 . 2 . . . . . . . . . 4997 4 40 . 2 2 5 5 HIS HD2 H 1 7.42 0.02 . 1 . . . . . . . . . 4997 4 41 . 2 2 5 5 HIS HE1 H 1 8.56 0.02 . 1 . . . . . . . . . 4997 4 42 . 2 2 5 5 HIS CA C 13 57.7 0.02 . 1 . . . . . . . . . 4997 4 43 . 2 2 5 5 HIS CB C 13 28.57 0.02 . 1 . . . . . . . . . 4997 4 44 . 2 2 5 5 HIS CD2 C 13 120.72 0.02 . 1 . . . . . . . . . 4997 4 45 . 2 2 5 5 HIS CE1 C 13 136.23 0.02 . 1 . . . . . . . . . 4997 4 46 . 2 2 6 6 LEU H H 1 8.76 0.02 . 1 . . . . . . . . . 4997 4 47 . 2 2 6 6 LEU HA H 1 4.48 0.02 . 1 . . . . . . . . . 4997 4 48 . 2 2 6 6 LEU HB2 H 1 1.78 0.02 . 2 . . . . . . . . . 4997 4 49 . 2 2 6 6 LEU HB3 H 1 1.62 0.02 . 2 . . . . . . . . . 4997 4 50 . 2 2 6 6 LEU HG H 1 1.2 0.02 . 1 . . . . . . . . . 4997 4 51 . 2 2 6 6 LEU HD11 H 1 0.83 0.02 . 2 . . . . . . . . . 4997 4 52 . 2 2 6 6 LEU HD12 H 1 0.83 0.02 . 2 . . . . . . . . . 4997 4 53 . 2 2 6 6 LEU HD13 H 1 0.83 0.02 . 2 . . . . . . . . . 4997 4 54 . 2 2 6 6 LEU HD21 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 4 55 . 2 2 6 6 LEU HD22 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 4 56 . 2 2 6 6 LEU HD23 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 4 57 . 2 2 6 6 LEU CA C 13 59.42 0.02 . 1 . . . . . . . . . 4997 4 58 . 2 2 7 7 CYS H H 1 8.25 0.02 . 1 . . . . . . . . . 4997 4 59 . 2 2 7 7 CYS HA H 1 4.46 0.02 . 1 . . . . . . . . . 4997 4 60 . 2 2 7 7 CYS HB2 H 1 3.18 0.02 . 2 . . . . . . . . . 4997 4 61 . 2 2 7 7 CYS HB3 H 1 3.07 0.02 . 2 . . . . . . . . . 4997 4 62 . 2 2 7 7 CYS CA C 13 56.01 0.02 . 1 . . . . . . . . . 4997 4 63 . 2 2 8 8 GLY H H 1 8.92 0.02 . 1 . . . . . . . . . 4997 4 64 . 2 2 8 8 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . . 4997 4 65 . 2 2 8 8 GLY HA3 H 1 3.79 0.02 . 2 . . . . . . . . . 4997 4 66 . 2 2 8 8 GLY CA C 13 45.41 0.02 . 1 . . . . . . . . . 4997 4 67 . 2 2 9 9 SER H H 1 8.75 0.02 . 1 . . . . . . . . . 4997 4 68 . 2 2 9 9 SER HA H 1 4.08 0.02 . 1 . . . . . . . . . 4997 4 69 . 2 2 9 9 SER HB2 H 1 3.92 0.02 . 2 . . . . . . . . . 4997 4 70 . 2 2 9 9 SER CA C 13 59.64 0.02 . 1 . . . . . . . . . 4997 4 71 . 2 2 9 9 SER CB C 13 64.33 0.02 . 1 . . . . . . . . . 4997 4 72 . 2 2 10 10 HIS H H 1 7.93 0.02 . 1 . . . . . . . . . 4997 4 73 . 2 2 10 10 HIS HA H 1 4.55 0.02 . 1 . . . . . . . . . 4997 4 74 . 2 2 10 10 HIS HB2 H 1 3.53 0.02 . 2 . . . . . . . . . 4997 4 75 . 2 2 10 10 HIS HB3 H 1 3.33 0.02 . 2 . . . . . . . . . 4997 4 76 . 2 2 10 10 HIS HD2 H 1 7.77 0.02 . 1 . . . . . . . . . 4997 4 77 . 2 2 10 10 HIS HE1 H 1 8.66 0.02 . 1 . . . . . . . . . 4997 4 78 . 2 2 10 10 HIS CA C 13 58.06 0.02 . 1 . . . . . . . . . 4997 4 79 . 2 2 10 10 HIS CB C 13 28.19 0.02 . 1 . . . . . . . . . 4997 4 80 . 2 2 10 10 HIS CD2 C 13 119.93 0.02 . 1 . . . . . . . . . 4997 4 81 . 2 2 10 10 HIS CE1 C 13 136.53 0.02 . 1 . . . . . . . . . 4997 4 82 . 2 2 11 11 LEU HA H 1 3.94 0.02 . 1 . . . . . . . . . 4997 4 83 . 2 2 11 11 LEU CA C 13 58.25 0.02 . 1 . . . . . . . . . 4997 4 84 . 2 2 12 12 VAL H H 1 7.16 0.02 . 1 . . . . . . . . . 4997 4 85 . 2 2 12 12 VAL HA H 1 3.41 0.02 . 1 . . . . . . . . . 4997 4 86 . 2 2 12 12 VAL HB H 1 2.07 0.02 . 1 . . . . . . . . . 4997 4 87 . 2 2 12 12 VAL HG11 H 1 0.96 0.02 . 2 . . . . . . . . . 4997 4 88 . 2 2 12 12 VAL HG12 H 1 0.96 0.02 . 2 . . . . . . . . . 4997 4 89 . 2 2 12 12 VAL HG13 H 1 0.96 0.02 . 2 . . . . . . . . . 4997 4 90 . 2 2 12 12 VAL CA C 13 67.17 0.02 . 1 . . . . . . . . . 4997 4 91 . 2 2 12 12 VAL CB C 13 28.21 0.02 . 1 . . . . . . . . . 4997 4 92 . 2 2 13 13 GLU H H 1 7.88 0.02 . 1 . . . . . . . . . 4997 4 93 . 2 2 13 13 GLU HA H 1 4.01 0.02 . 1 . . . . . . . . . 4997 4 94 . 2 2 13 13 GLU HB2 H 1 2.24 0.02 . 2 . . . . . . . . . 4997 4 95 . 2 2 13 13 GLU HB3 H 1 2.11 0.02 . 2 . . . . . . . . . 4997 4 96 . 2 2 13 13 GLU HG2 H 1 2.6 0.02 . 2 . . . . . . . . . 4997 4 97 . 2 2 13 13 GLU HG3 H 1 2.44 0.02 . 2 . . . . . . . . . 4997 4 98 . 2 2 13 13 GLU CA C 13 59.01 0.02 . 1 . . . . . . . . . 4997 4 99 . 2 2 13 13 GLU CB C 13 29.45 0.02 . 1 . . . . . . . . . 4997 4 100 . 2 2 14 14 ALA H H 1 7.86 0.02 . 1 . . . . . . . . . 4997 4 101 . 2 2 14 14 ALA HA H 1 4.09 0.02 . 1 . . . . . . . . . 4997 4 102 . 2 2 14 14 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . . 4997 4 103 . 2 2 14 14 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . . 4997 4 104 . 2 2 14 14 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . . 4997 4 105 . 2 2 14 14 ALA CA C 13 55.66 0.02 . 1 . . . . . . . . . 4997 4 106 . 2 2 14 14 ALA CB C 13 18.52 0.02 . 1 . . . . . . . . . 4997 4 107 . 2 2 15 15 LEU H H 1 8.23 0.02 . 1 . . . . . . . . . 4997 4 108 . 2 2 15 15 LEU HA H 1 3.94 0.02 . 1 . . . . . . . . . 4997 4 109 . 2 2 15 15 LEU HB2 H 1 1.54 0.02 . 2 . . . . . . . . . 4997 4 110 . 2 2 15 15 LEU HB3 H 1 1.5 0.02 . 2 . . . . . . . . . 4997 4 111 . 2 2 15 15 LEU HG H 1 1.6 0.02 . 1 . . . . . . . . . 4997 4 112 . 2 2 15 15 LEU HD11 H 1 0.76 0.02 . 2 . . . . . . . . . 4997 4 113 . 2 2 15 15 LEU HD12 H 1 0.76 0.02 . 2 . . . . . . . . . 4997 4 114 . 2 2 15 15 LEU HD13 H 1 0.76 0.02 . 2 . . . . . . . . . 4997 4 115 . 2 2 15 15 LEU HD21 H 1 0.61 0.02 . 2 . . . . . . . . . 4997 4 116 . 2 2 15 15 LEU HD22 H 1 0.61 0.02 . 2 . . . . . . . . . 4997 4 117 . 2 2 15 15 LEU HD23 H 1 0.61 0.02 . 2 . . . . . . . . . 4997 4 118 . 2 2 15 15 LEU CA C 13 62.8 0.02 . 1 . . . . . . . . . 4997 4 119 . 2 2 15 15 LEU CD1 C 13 24.34 0.02 . 2 . . . . . . . . . 4997 4 120 . 2 2 15 15 LEU CD2 C 13 25.58 0.02 . 2 . . . . . . . . . 4997 4 121 . 2 2 16 16 TYR H H 1 8.36 0.02 . 1 . . . . . . . . . 4997 4 122 . 2 2 16 16 TYR HA H 1 4.2 0.02 . 1 . . . . . . . . . 4997 4 123 . 2 2 16 16 TYR HB2 H 1 3.19 0.02 . 2 . . . . . . . . . 4997 4 124 . 2 2 16 16 TYR HD1 H 1 7.14 0.02 . 3 . . . . . . . . . 4997 4 125 . 2 2 16 16 TYR HE1 H 1 6.9 0.02 . 3 . . . . . . . . . 4997 4 126 . 2 2 16 16 TYR CA C 13 61.85 0.02 . 1 . . . . . . . . . 4997 4 127 . 2 2 16 16 TYR CB C 13 38.09 0.02 . 1 . . . . . . . . . 4997 4 128 . 2 2 16 16 TYR CD1 C 13 133 0.02 . 3 . . . . . . . . . 4997 4 129 . 2 2 16 16 TYR CE1 C 13 118.14 0.02 . 3 . . . . . . . . . 4997 4 130 . 2 2 17 17 LEU H H 1 8.12 0.02 . 1 . . . . . . . . . 4997 4 131 . 2 2 17 17 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . . 4997 4 132 . 2 2 17 17 LEU HB2 H 1 1.98 0.02 . 2 . . . . . . . . . 4997 4 133 . 2 2 17 17 LEU HB3 H 1 1.92 0.02 . 2 . . . . . . . . . 4997 4 134 . 2 2 17 17 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . . 4997 4 135 . 2 2 17 17 LEU HD11 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 4 136 . 2 2 17 17 LEU HD12 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 4 137 . 2 2 17 17 LEU HD13 H 1 0.93 0.02 . 2 . . . . . . . . . 4997 4 138 . 2 2 17 17 LEU CA C 13 58.14 0.02 . 1 . . . . . . . . . 4997 4 139 . 2 2 18 18 VAL H H 1 8.82 0.02 . 1 . . . . . . . . . 4997 4 140 . 2 2 18 18 VAL HA H 1 3.77 0.02 . 1 . . . . . . . . . 4997 4 141 . 2 2 18 18 VAL HB H 1 2.13 0.02 . 1 . . . . . . . . . 4997 4 142 . 2 2 18 18 VAL HG11 H 1 1.06 0.02 . 2 . . . . . . . . . 4997 4 143 . 2 2 18 18 VAL HG12 H 1 1.06 0.02 . 2 . . . . . . . . . 4997 4 144 . 2 2 18 18 VAL HG13 H 1 1.06 0.02 . 2 . . . . . . . . . 4997 4 145 . 2 2 18 18 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . . 4997 4 146 . 2 2 18 18 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . . 4997 4 147 . 2 2 18 18 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . . 4997 4 148 . 2 2 18 18 VAL CA C 13 66 0.02 . 1 . . . . . . . . . 4997 4 149 . 2 2 18 18 VAL CB C 13 32.65 0.02 . 1 . . . . . . . . . 4997 4 150 . 2 2 19 19 CYS H H 1 8.82 0.02 . 1 . . . . . . . . . 4997 4 151 . 2 2 19 19 CYS HA H 1 4.83 0.02 . 1 . . . . . . . . . 4997 4 152 . 2 2 19 19 CYS HB2 H 1 3.26 0.02 . 2 . . . . . . . . . 4997 4 153 . 2 2 19 19 CYS HB3 H 1 3.03 0.02 . 2 . . . . . . . . . 4997 4 154 . 2 2 19 19 CYS CA C 13 54.27 0.02 . 1 . . . . . . . . . 4997 4 155 . 2 2 20 20 GLY H H 1 7.82 0.02 . 1 . . . . . . . . . 4997 4 156 . 2 2 20 20 GLY HA2 H 1 3.94 0.02 . 2 . . . . . . . . . 4997 4 157 . 2 2 20 20 GLY CA C 13 46.76 0.02 . 1 . . . . . . . . . 4997 4 158 . 2 2 21 21 GLU H H 1 8.43 0.02 . 1 . . . . . . . . . 4997 4 159 . 2 2 21 21 GLU HA H 1 4.23 0.02 . 1 . . . . . . . . . 4997 4 160 . 2 2 21 21 GLU HB2 H 1 2.24 0.02 . 2 . . . . . . . . . 4997 4 161 . 2 2 21 21 GLU HB3 H 1 2.13 0.02 . 2 . . . . . . . . . 4997 4 162 . 2 2 21 21 GLU HG2 H 1 2.56 0.02 . 2 . . . . . . . . . 4997 4 163 . 2 2 21 21 GLU HG3 H 1 2.51 0.02 . 2 . . . . . . . . . 4997 4 164 . 2 2 21 21 GLU CA C 13 57.17 0.02 . 1 . . . . . . . . . 4997 4 165 . 2 2 21 21 GLU CB C 13 28.23 0.02 . 1 . . . . . . . . . 4997 4 166 . 2 2 22 22 ARG H H 1 7.96 0.02 . 1 . . . . . . . . . 4997 4 167 . 2 2 22 22 ARG HA H 1 4.22 0.02 . 1 . . . . . . . . . 4997 4 168 . 2 2 22 22 ARG HB2 H 1 2.06 0.02 . 2 . . . . . . . . . 4997 4 169 . 2 2 22 22 ARG HB3 H 1 2.03 0.02 . 2 . . . . . . . . . 4997 4 170 . 2 2 22 22 ARG HG2 H 1 1.84 0.02 . 2 . . . . . . . . . 4997 4 171 . 2 2 22 22 ARG HG3 H 1 1.78 0.02 . 2 . . . . . . . . . 4997 4 172 . 2 2 22 22 ARG HD2 H 1 3.29 0.02 . 2 . . . . . . . . . 4997 4 173 . 2 2 22 22 ARG HE H 1 7.32 0.02 . 1 . . . . . . . . . 4997 4 174 . 2 2 22 22 ARG CA C 13 57.58 0.02 . 1 . . . . . . . . . 4997 4 175 . 2 2 22 22 ARG CD C 13 43.82 0.02 . 1 . . . . . . . . . 4997 4 176 . 2 2 23 23 GLY H H 1 7.75 0.02 . 1 . . . . . . . . . 4997 4 177 . 2 2 23 23 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . . 4997 4 178 . 2 2 23 23 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . . 4997 4 179 . 2 2 23 23 GLY CA C 13 47.05 0.02 . 1 . . . . . . . . . 4997 4 180 . 2 2 24 24 PHE H H 1 7.68 0.02 . 1 . . . . . . . . . 4997 4 181 . 2 2 24 24 PHE HA H 1 4.77 0.02 . 1 . . . . . . . . . 4997 4 182 . 2 2 24 24 PHE HB2 H 1 3.15 0.02 . 2 . . . . . . . . . 4997 4 183 . 2 2 24 24 PHE HB3 H 1 2.99 0.02 . 2 . . . . . . . . . 4997 4 184 . 2 2 24 24 PHE HD1 H 1 7.16 0.02 . 3 . . . . . . . . . 4997 4 185 . 2 2 24 24 PHE HE1 H 1 7 0.02 . 3 . . . . . . . . . 4997 4 186 . 2 2 24 24 PHE CB C 13 40.46 0.02 . 1 . . . . . . . . . 4997 4 187 . 2 2 24 24 PHE CD1 C 13 132.21 0.02 . 3 . . . . . . . . . 4997 4 188 . 2 2 24 24 PHE CE1 C 13 131.21 0.02 . 3 . . . . . . . . . 4997 4 189 . 2 2 25 25 PHE H H 1 8.13 0.02 . 1 . . . . . . . . . 4997 4 190 . 2 2 25 25 PHE HA H 1 4.63 0.02 . 1 . . . . . . . . . 4997 4 191 . 2 2 25 25 PHE HB2 H 1 3.07 0.02 . 2 . . . . . . . . . 4997 4 192 . 2 2 25 25 PHE HB3 H 1 3.02 0.02 . 2 . . . . . . . . . 4997 4 193 . 2 2 25 25 PHE HD1 H 1 7.23 0.02 . 3 . . . . . . . . . 4997 4 194 . 2 2 25 25 PHE HE1 H 1 7.32 0.02 . 3 . . . . . . . . . 4997 4 195 . 2 2 25 25 PHE HZ H 1 7.27 0.02 . 1 . . . . . . . . . 4997 4 196 . 2 2 25 25 PHE CA C 13 56.97 0.02 . 1 . . . . . . . . . 4997 4 197 . 2 2 25 25 PHE CB C 13 40.1 0.02 . 1 . . . . . . . . . 4997 4 198 . 2 2 25 25 PHE CD1 C 13 131.97 0.02 . 3 . . . . . . . . . 4997 4 199 . 2 2 25 25 PHE CE1 C 13 133.58 0.02 . 3 . . . . . . . . . 4997 4 200 . 2 2 26 26 TYR H H 1 7.86 0.02 . 1 . . . . . . . . . 4997 4 201 . 2 2 26 26 TYR HA H 1 4.76 0.02 . 1 . . . . . . . . . 4997 4 202 . 2 2 26 26 TYR HB2 H 1 3.02 0.02 . 2 . . . . . . . . . 4997 4 203 . 2 2 26 26 TYR HB3 H 1 2.86 0.02 . 2 . . . . . . . . . 4997 4 204 . 2 2 26 26 TYR CA C 13 56.01 0.02 . 1 . . . . . . . . . 4997 4 205 . 2 2 26 26 TYR CB C 13 39.2 0.02 . 1 . . . . . . . . . 4997 4 206 . 2 2 26 26 TYR CE1 C 13 118.08 0.02 . 3 . . . . . . . . . 4997 4 207 . 2 2 27 27 PRO HA H 1 4.45 0.02 . 1 . . . . . . . . . 4997 4 208 . 2 2 27 27 PRO HB2 H 1 2.22 0.02 . 2 . . . . . . . . . 4997 4 209 . 2 2 27 27 PRO HG2 H 1 1.97 0.02 . 2 . . . . . . . . . 4997 4 210 . 2 2 27 27 PRO HG3 H 1 1.92 0.02 . 2 . . . . . . . . . 4997 4 211 . 2 2 27 27 PRO HD2 H 1 3.51 0.02 . 2 . . . . . . . . . 4997 4 212 . 2 2 27 27 PRO HD3 H 1 3.26 0.02 . 2 . . . . . . . . . 4997 4 213 . 2 2 27 27 PRO CA C 13 55.44 0.02 . 1 . . . . . . . . . 4997 4 214 . 2 2 27 27 PRO CD C 13 50.54 0.02 . 1 . . . . . . . . . 4997 4 215 . 2 2 28 28 THR H H 1 7.89 0.02 . 1 . . . . . . . . . 4997 4 216 . 2 2 28 28 THR HA H 1 4.4 0.02 . 1 . . . . . . . . . 4997 4 217 . 2 2 28 28 THR HB H 1 4.29 0.02 . 1 . . . . . . . . . 4997 4 218 . 2 2 28 28 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . . 4997 4 219 . 2 2 28 28 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . . 4997 4 220 . 2 2 28 28 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . . 4997 4 221 . 2 2 28 28 THR CA C 13 61.86 0.02 . 1 . . . . . . . . . 4997 4 222 . 2 2 28 28 THR CB C 13 70.14 0.02 . 1 . . . . . . . . . 4997 4 223 . 2 2 28 28 THR CG2 C 13 21.64 0.02 . 1 . . . . . . . . . 4997 4 224 . 2 2 29 29 LYS H H 1 8.16 0.02 . 1 . . . . . . . . . 4997 4 225 . 2 2 29 29 LYS HA H 1 4.49 0.02 . 1 . . . . . . . . . 4997 4 226 . 2 2 29 29 LYS HB2 H 1 1.95 0.02 . 2 . . . . . . . . . 4997 4 227 . 2 2 29 29 LYS HB3 H 1 1.82 0.02 . 2 . . . . . . . . . 4997 4 228 . 2 2 29 29 LYS HG2 H 1 1.51 0.02 . 2 . . . . . . . . . 4997 4 229 . 2 2 29 29 LYS HD2 H 1 1.74 0.02 . 2 . . . . . . . . . 4997 4 230 . 2 2 29 29 LYS HE2 H 1 3.01 0.02 . 2 . . . . . . . . . 4997 4 231 . 2 2 29 29 LYS HZ1 H 1 7.57 0.02 . 1 . . . . . . . . . 4997 4 232 . 2 2 29 29 LYS HZ2 H 1 7.57 0.02 . 1 . . . . . . . . . 4997 4 233 . 2 2 29 29 LYS HZ3 H 1 7.57 0.02 . 1 . . . . . . . . . 4997 4 234 . 2 2 29 29 LYS CA C 13 55.44 0.02 . 1 . . . . . . . . . 4997 4 235 . 2 2 29 29 LYS CB C 13 33.53 0.02 . 1 . . . . . . . . . 4997 4 236 . 2 2 29 29 LYS CE C 13 42.38 0.02 . 1 . . . . . . . . . 4997 4 237 . 2 2 30 30 THR H H 1 7.98 0.02 . 1 . . . . . . . . . 4997 4 238 . 2 2 30 30 THR HA H 1 4.38 0.02 . 1 . . . . . . . . . 4997 4 239 . 2 2 30 30 THR HG21 H 1 1.22 0.02 . 1 . . . . . . . . . 4997 4 240 . 2 2 30 30 THR HG22 H 1 1.22 0.02 . 1 . . . . . . . . . 4997 4 241 . 2 2 30 30 THR HG23 H 1 1.22 0.02 . 1 . . . . . . . . . 4997 4 242 . 2 2 30 30 THR CA C 13 61.85 0.02 . 1 . . . . . . . . . 4997 4 243 . 2 2 30 30 THR CB C 13 70.52 0.02 . 1 . . . . . . . . . 4997 4 244 . 2 2 30 30 THR CG2 C 13 21.85 0.02 . 1 . . . . . . . . . 4997 4 stop_ save_