################################### # 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 6634 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 2D-1H-NOESY 1 $sample_1 . 6634 1 2 2D-1H-TOCSY 1 $sample_1 . 6634 1 3 2D-1H-COSY 1 $sample_1 . 6634 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 6634 1 2 . 1 1 1 1 ALA HB1 H 1 0.72 0.01 . 1 . . . . . . . . 6634 1 3 . 1 1 1 1 ALA HB2 H 1 0.72 0.01 . 1 . . . . . . . . 6634 1 4 . 1 1 1 1 ALA HB3 H 1 0.72 0.01 . 1 . . . . . . . . 6634 1 5 . 1 1 2 2 PRO HA H 1 3.36 0.01 . 1 . . . . . . . . 6634 1 6 . 1 1 2 2 PRO HB2 H 1 -0.31 0.01 . 2 . . . . . . . . 6634 1 7 . 1 1 2 2 PRO HB3 H 1 0.80 0.01 . 2 . . . . . . . . 6634 1 8 . 1 1 2 2 PRO HG2 H 1 -0.23 0.01 . 2 . . . . . . . . 6634 1 9 . 1 1 2 2 PRO HG3 H 1 0.54 0.01 . 2 . . . . . . . . 6634 1 10 . 1 1 2 2 PRO HD2 H 1 2.66 0.01 . 2 . . . . . . . . 6634 1 11 . 1 1 2 2 PRO HD3 H 1 1.74 0.01 . 2 . . . . . . . . 6634 1 12 . 1 1 3 3 LYS H H 1 6.69 0.01 . 1 . . . . . . . . 6634 1 13 . 1 1 3 3 LYS HA H 1 2.75 0.01 . 1 . . . . . . . . 6634 1 14 . 1 1 3 3 LYS HB2 H 1 0.76 0.01 . 2 . . . . . . . . 6634 1 15 . 1 1 3 3 LYS HG2 H 1 0.67 0.01 . 2 . . . . . . . . 6634 1 16 . 1 1 3 3 LYS HD2 H 1 1.12 0.01 . 2 . . . . . . . . 6634 1 17 . 1 1 3 3 LYS HE2 H 1 2.61 0.01 . 2 . . . . . . . . 6634 1 18 . 1 1 4 4 ALA H H 1 6.69 0.01 . 1 . . . . . . . . 6634 1 19 . 1 1 4 4 ALA HA H 1 -2.07 0.01 . 1 . . . . . . . . 6634 1 20 . 1 1 4 4 ALA HB1 H 1 0.32 0.01 . 1 . . . . . . . . 6634 1 21 . 1 1 4 4 ALA HB2 H 1 0.32 0.01 . 1 . . . . . . . . 6634 1 22 . 1 1 4 4 ALA HB3 H 1 0.32 0.01 . 1 . . . . . . . . 6634 1 23 . 1 1 6 6 ALA H H 1 8.64 0.01 . 1 . . . . . . . . 6634 1 24 . 1 1 6 6 ALA HA H 1 4.99 0.01 . 1 . . . . . . . . 6634 1 25 . 1 1 6 6 ALA HB1 H 1 1.91 0.01 . 1 . . . . . . . . 6634 1 26 . 1 1 6 6 ALA HB2 H 1 1.91 0.01 . 1 . . . . . . . . 6634 1 27 . 1 1 6 6 ALA HB3 H 1 1.91 0.01 . 1 . . . . . . . . 6634 1 28 . 1 1 7 7 ASP H H 1 9.42 0.01 . 1 . . . . . . . . 6634 1 29 . 1 1 7 7 ASP HA H 1 6.33 0.01 . 1 . . . . . . . . 6634 1 30 . 1 1 7 7 ASP HB2 H 1 3.11 0.01 . 2 . . . . . . . . 6634 1 31 . 1 1 7 7 ASP HB3 H 1 3.41 0.01 . 2 . . . . . . . . 6634 1 32 . 1 1 8 8 GLY H H 1 9.05 0.01 . 1 . . . . . . . . 6634 1 33 . 1 1 8 8 GLY HA2 H 1 3.49 0.01 . 2 . . . . . . . . 6634 1 34 . 1 1 8 8 GLY HA3 H 1 4.22 0.01 . 2 . . . . . . . . 6634 1 35 . 1 1 9 9 LEU H H 1 7.54 0.01 . 1 . . . . . . . . 6634 1 36 . 1 1 9 9 LEU HA H 1 4.35 0.01 . 1 . . . . . . . . 6634 1 37 . 1 1 9 9 LEU HB2 H 1 2.39 0.01 . 2 . . . . . . . . 6634 1 38 . 1 1 9 9 LEU HB3 H 1 2.43 0.01 . 2 . . . . . . . . 6634 1 39 . 1 1 9 9 LEU HG H 1 2.21 0.01 . 1 . . . . . . . . 6634 1 40 . 1 1 9 9 LEU HD11 H 1 1.02 0.01 . 2 . . . . . . . . 6634 1 41 . 1 1 9 9 LEU HD12 H 1 1.02 0.01 . 2 . . . . . . . . 6634 1 42 . 1 1 9 9 LEU HD13 H 1 1.02 0.01 . 2 . . . . . . . . 6634 1 43 . 1 1 9 9 LEU HD21 H 1 1.66 0.01 . 2 . . . . . . . . 6634 1 44 . 1 1 9 9 LEU HD22 H 1 1.66 0.01 . 2 . . . . . . . . 6634 1 45 . 1 1 9 9 LEU HD23 H 1 1.66 0.01 . 2 . . . . . . . . 6634 1 46 . 1 1 10 10 LYS H H 1 8.64 0.01 . 1 . . . . . . . . 6634 1 47 . 1 1 10 10 LYS HA H 1 4.05 0.01 . 1 . . . . . . . . 6634 1 48 . 1 1 10 10 LYS HB2 H 1 1.49 0.01 . 2 . . . . . . . . 6634 1 49 . 1 1 10 10 LYS HB3 H 1 1.16 0.01 . 2 . . . . . . . . 6634 1 50 . 1 1 10 10 LYS HG2 H 1 1.04 0.01 . 2 . . . . . . . . 6634 1 51 . 1 1 10 10 LYS HD2 H 1 1.56 0.01 . 2 . . . . . . . . 6634 1 52 . 1 1 10 10 LYS HE2 H 1 2.90 0.01 . 2 . . . . . . . . 6634 1 53 . 1 1 10 10 LYS HE3 H 1 2.84 0.01 . 2 . . . . . . . . 6634 1 54 . 1 1 11 11 MET H H 1 8.50 0.01 . 1 . . . . . . . . 6634 1 55 . 1 1 11 11 MET HA H 1 3.60 0.01 . 1 . . . . . . . . 6634 1 56 . 1 1 11 11 MET HB2 H 1 0.69 0.01 . 2 . . . . . . . . 6634 1 57 . 1 1 11 11 MET HB3 H 1 1.03 0.01 . 2 . . . . . . . . 6634 1 58 . 1 1 11 11 MET HG2 H 1 0.92 0.01 . 2 . . . . . . . . 6634 1 59 . 1 1 11 11 MET HE1 H 1 -0.52 0.01 . 1 . . . . . . . . 6634 1 60 . 1 1 11 11 MET HE2 H 1 -0.52 0.01 . 1 . . . . . . . . 6634 1 61 . 1 1 11 11 MET HE3 H 1 -0.52 0.01 . 1 . . . . . . . . 6634 1 62 . 1 1 12 12 GLU H H 1 8.17 0.01 . 1 . . . . . . . . 6634 1 63 . 1 1 12 12 GLU HA H 1 4.82 0.01 . 1 . . . . . . . . 6634 1 64 . 1 1 12 12 GLU HB2 H 1 1.53 0.01 . 2 . . . . . . . . 6634 1 65 . 1 1 12 12 GLU HG2 H 1 2.06 0.01 . 2 . . . . . . . . 6634 1 66 . 1 1 13 13 ALA H H 1 9.85 0.01 . 1 . . . . . . . . 6634 1 67 . 1 1 13 13 ALA HA H 1 4.28 0.01 . 1 . . . . . . . . 6634 1 68 . 1 1 13 13 ALA HB1 H 1 1.14 0.01 . 1 . . . . . . . . 6634 1 69 . 1 1 13 13 ALA HB2 H 1 1.14 0.01 . 1 . . . . . . . . 6634 1 70 . 1 1 13 13 ALA HB3 H 1 1.14 0.01 . 1 . . . . . . . . 6634 1 71 . 1 1 14 14 THR H H 1 10.15 0.01 . 1 . . . . . . . . 6634 1 72 . 1 1 14 14 THR HA H 1 5.06 0.01 . 1 . . . . . . . . 6634 1 73 . 1 1 14 14 THR HB H 1 4.83 0.01 . 1 . . . . . . . . 6634 1 74 . 1 1 14 14 THR HG21 H 1 1.64 0.01 . 1 . . . . . . . . 6634 1 75 . 1 1 14 14 THR HG22 H 1 1.64 0.01 . 1 . . . . . . . . 6634 1 76 . 1 1 14 14 THR HG23 H 1 1.64 0.01 . 1 . . . . . . . . 6634 1 77 . 1 1 14 14 THR HG1 H 1 7.37 0.01 . 1 . . . . . . . . 6634 1 78 . 1 1 15 15 LYS H H 1 8.42 0.01 . 1 . . . . . . . . 6634 1 79 . 1 1 15 15 LYS HA H 1 4.61 0.01 . 1 . . . . . . . . 6634 1 80 . 1 1 15 15 LYS HB2 H 1 2.08 0.01 . 2 . . . . . . . . 6634 1 81 . 1 1 15 15 LYS HG2 H 1 2.35 0.01 . 2 . . . . . . . . 6634 1 82 . 1 1 15 15 LYS HG3 H 1 1.76 0.01 . 2 . . . . . . . . 6634 1 83 . 1 1 15 15 LYS HD2 H 1 1.85 0.01 . 2 . . . . . . . . 6634 1 84 . 1 1 16 16 GLN H H 1 9.31 0.01 . 1 . . . . . . . . 6634 1 85 . 1 1 16 16 GLN HA H 1 5.91 0.01 . 1 . . . . . . . . 6634 1 86 . 1 1 16 16 GLN HB2 H 1 3.55 0.01 . 2 . . . . . . . . 6634 1 87 . 1 1 16 16 GLN HB3 H 1 3.36 0.01 . 2 . . . . . . . . 6634 1 88 . 1 1 16 16 GLN HG2 H 1 2.66 0.01 . 2 . . . . . . . . 6634 1 89 . 1 1 17 17 PRO HA H 1 4.88 0.01 . 1 . . . . . . . . 6634 1 90 . 1 1 17 17 PRO HB2 H 1 2.23 0.01 . 2 . . . . . . . . 6634 1 91 . 1 1 17 17 PRO HB3 H 1 1.78 0.01 . 2 . . . . . . . . 6634 1 92 . 1 1 17 17 PRO HG2 H 1 2.11 0.01 . 2 . . . . . . . . 6634 1 93 . 1 1 17 17 PRO HD2 H 1 4.15 0.01 . 2 . . . . . . . . 6634 1 94 . 1 1 17 17 PRO HD3 H 1 3.73 0.01 . 2 . . . . . . . . 6634 1 95 . 1 1 18 18 VAL H H 1 7.89 0.01 . 1 . . . . . . . . 6634 1 96 . 1 1 18 18 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 6634 1 97 . 1 1 18 18 VAL HB H 1 -0.82 0.01 . 1 . . . . . . . . 6634 1 98 . 1 1 18 18 VAL HG11 H 1 -1.25 0.01 . 2 . . . . . . . . 6634 1 99 . 1 1 18 18 VAL HG12 H 1 -1.25 0.01 . 2 . . . . . . . . 6634 1 100 . 1 1 18 18 VAL HG13 H 1 -1.25 0.01 . 2 . . . . . . . . 6634 1 101 . 1 1 18 18 VAL HG21 H 1 -2.05 0.01 . 2 . . . . . . . . 6634 1 102 . 1 1 18 18 VAL HG22 H 1 -2.05 0.01 . 2 . . . . . . . . 6634 1 103 . 1 1 18 18 VAL HG23 H 1 -2.05 0.01 . 2 . . . . . . . . 6634 1 104 . 1 1 19 19 VAL H H 1 7.61 0.01 . 1 . . . . . . . . 6634 1 105 . 1 1 19 19 VAL HA H 1 3.88 0.01 . 1 . . . . . . . . 6634 1 106 . 1 1 19 19 VAL HB H 1 1.47 0.01 . 1 . . . . . . . . 6634 1 107 . 1 1 19 19 VAL HG11 H 1 0.68 0.01 . 2 . . . . . . . . 6634 1 108 . 1 1 19 19 VAL HG12 H 1 0.68 0.01 . 2 . . . . . . . . 6634 1 109 . 1 1 19 19 VAL HG13 H 1 0.68 0.01 . 2 . . . . . . . . 6634 1 110 . 1 1 19 19 VAL HG21 H 1 0.43 0.01 . 2 . . . . . . . . 6634 1 111 . 1 1 19 19 VAL HG22 H 1 0.43 0.01 . 2 . . . . . . . . 6634 1 112 . 1 1 19 19 VAL HG23 H 1 0.43 0.01 . 2 . . . . . . . . 6634 1 113 . 1 1 20 20 PHE H H 1 9.02 0.01 . 1 . . . . . . . . 6634 1 114 . 1 1 20 20 PHE HA H 1 3.52 0.01 . 1 . . . . . . . . 6634 1 115 . 1 1 20 20 PHE HB2 H 1 1.62 0.01 . 2 . . . . . . . . 6634 1 116 . 1 1 20 20 PHE HB3 H 1 0.90 0.01 . 2 . . . . . . . . 6634 1 117 . 1 1 20 20 PHE HD1 H 1 6.04 0.01 . 3 . . . . . . . . 6634 1 118 . 1 1 21 21 ASN H H 1 9.05 0.01 . 1 . . . . . . . . 6634 1 119 . 1 1 21 21 ASN HA H 1 6.16 0.01 . 1 . . . . . . . . 6634 1 120 . 1 1 21 21 ASN HB2 H 1 2.95 0.01 . 2 . . . . . . . . 6634 1 121 . 1 1 21 21 ASN HD21 H 1 8.01 0.01 . 2 . . . . . . . . 6634 1 122 . 1 1 21 21 ASN HD22 H 1 5.96 0.01 . 2 . . . . . . . . 6634 1 123 . 1 1 22 22 HIS H H 1 11.86 0.01 . 1 . . . . . . . . 6634 1 124 . 1 1 22 22 HIS HA H 1 8.85 0.01 . 1 . . . . . . . . 6634 1 125 . 1 1 22 22 HIS HB2 H 1 10.58 0.01 . 2 . . . . . . . . 6634 1 126 . 1 1 22 22 HIS HB3 H 1 9.28 0.01 . 2 . . . . . . . . 6634 1 127 . 1 1 23 23 SER H H 1 12.02 0.01 . 1 . . . . . . . . 6634 1 128 . 1 1 23 23 SER HA H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 129 . 1 1 23 23 SER HB2 H 1 4.98 0.01 . 2 . . . . . . . . 6634 1 130 . 1 1 23 23 SER HB3 H 1 4.55 0.01 . 2 . . . . . . . . 6634 1 131 . 1 1 24 24 THR H H 1 8.11 0.01 . 1 . . . . . . . . 6634 1 132 . 1 1 24 24 THR HA H 1 4.64 0.01 . 1 . . . . . . . . 6634 1 133 . 1 1 24 24 THR HB H 1 2.89 0.01 . 1 . . . . . . . . 6634 1 134 . 1 1 24 24 THR HG21 H 1 0.29 0.01 . 1 . . . . . . . . 6634 1 135 . 1 1 24 24 THR HG22 H 1 0.29 0.01 . 1 . . . . . . . . 6634 1 136 . 1 1 24 24 THR HG23 H 1 0.29 0.01 . 1 . . . . . . . . 6634 1 137 . 1 1 25 25 HIS H H 1 10.40 0.01 . 1 . . . . . . . . 6634 1 138 . 1 1 25 25 HIS HA H 1 7.45 0.01 . 1 . . . . . . . . 6634 1 139 . 1 1 25 25 HIS HB2 H 1 9.66 0.01 . 2 . . . . . . . . 6634 1 140 . 1 1 25 25 HIS HB3 H 1 10.64 0.01 . 2 . . . . . . . . 6634 1 141 . 1 1 26 26 LYS H H 1 8.76 0.01 . 1 . . . . . . . . 6634 1 142 . 1 1 26 26 LYS HA H 1 5.64 0.01 . 1 . . . . . . . . 6634 1 143 . 1 1 26 26 LYS HB2 H 1 2.77 0.01 . 2 . . . . . . . . 6634 1 144 . 1 1 26 26 LYS HG2 H 1 2.38 0.01 . 2 . . . . . . . . 6634 1 145 . 1 1 26 26 LYS HD2 H 1 2.30 0.01 . 2 . . . . . . . . 6634 1 146 . 1 1 26 26 LYS HE2 H 1 3.49 0.01 . 2 . . . . . . . . 6634 1 147 . 1 1 28 28 VAL H H 1 8.71 0.01 . 1 . . . . . . . . 6634 1 148 . 1 1 28 28 VAL HA H 1 4.27 0.01 . 1 . . . . . . . . 6634 1 149 . 1 1 28 28 VAL HB H 1 2.74 0.01 . 1 . . . . . . . . 6634 1 150 . 1 1 28 28 VAL HG11 H 1 0.48 0.01 . 2 . . . . . . . . 6634 1 151 . 1 1 28 28 VAL HG12 H 1 0.48 0.01 . 2 . . . . . . . . 6634 1 152 . 1 1 28 28 VAL HG13 H 1 0.48 0.01 . 2 . . . . . . . . 6634 1 153 . 1 1 28 28 VAL HG21 H 1 0.66 0.01 . 2 . . . . . . . . 6634 1 154 . 1 1 28 28 VAL HG22 H 1 0.66 0.01 . 2 . . . . . . . . 6634 1 155 . 1 1 28 28 VAL HG23 H 1 0.66 0.01 . 2 . . . . . . . . 6634 1 156 . 1 1 29 29 LYS H H 1 8.60 0.01 . 1 . . . . . . . . 6634 1 157 . 1 1 29 29 LYS HA H 1 4.63 0.01 . 1 . . . . . . . . 6634 1 158 . 1 1 29 29 LYS HB2 H 1 1.96 0.01 . 2 . . . . . . . . 6634 1 159 . 1 1 29 29 LYS HB3 H 1 2.07 0.01 . 2 . . . . . . . . 6634 1 160 . 1 1 29 29 LYS HG2 H 1 1.81 0.01 . 2 . . . . . . . . 6634 1 161 . 1 1 29 29 LYS HG3 H 1 1.76 0.01 . 2 . . . . . . . . 6634 1 162 . 1 1 30 30 CYS H H 1 8.34 0.01 . 1 . . . . . . . . 6634 1 163 . 1 1 30 30 CYS HA H 1 4.82 0.01 . 1 . . . . . . . . 6634 1 164 . 1 1 30 30 CYS HB2 H 1 2.93 0.01 . 2 . . . . . . . . 6634 1 165 . 1 1 30 30 CYS HB3 H 1 2.31 0.01 . 2 . . . . . . . . 6634 1 166 . 1 1 31 31 GLY H H 1 9.17 0.01 . 1 . . . . . . . . 6634 1 167 . 1 1 31 31 GLY HA2 H 1 5.54 0.01 . 2 . . . . . . . . 6634 1 168 . 1 1 31 31 GLY HA3 H 1 4.58 0.01 . 2 . . . . . . . . 6634 1 169 . 1 1 32 32 ASP H H 1 8.15 0.01 . 1 . . . . . . . . 6634 1 170 . 1 1 32 32 ASP HA H 1 5.09 0.01 . 1 . . . . . . . . 6634 1 171 . 1 1 32 32 ASP HB2 H 1 1.94 0.01 . 2 . . . . . . . . 6634 1 172 . 1 1 32 32 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 6634 1 173 . 1 1 33 33 CYS H H 1 7.02 0.01 . 1 . . . . . . . . 6634 1 174 . 1 1 33 33 CYS HA H 1 3.09 0.01 . 1 . . . . . . . . 6634 1 175 . 1 1 33 33 CYS HB2 H 1 0.91 0.01 . 2 . . . . . . . . 6634 1 176 . 1 1 33 33 CYS HB3 H 1 -2.81 0.01 . 2 . . . . . . . . 6634 1 177 . 1 1 34 34 HIS H H 1 10.50 0.01 . 1 . . . . . . . . 6634 1 178 . 1 1 34 34 HIS HA H 1 7.05 0.01 . 1 . . . . . . . . 6634 1 179 . 1 1 34 34 HIS HB2 H 1 6.06 0.01 . 2 . . . . . . . . 6634 1 180 . 1 1 34 34 HIS HB3 H 1 13.70 0.01 . 2 . . . . . . . . 6634 1 181 . 1 1 35 35 HIS H H 1 11.59 0.01 . 1 . . . . . . . . 6634 1 182 . 1 1 35 35 HIS HA H 1 9.02 0.01 . 1 . . . . . . . . 6634 1 183 . 1 1 35 35 HIS HB2 H 1 11.23 0.01 . 2 . . . . . . . . 6634 1 184 . 1 1 35 35 HIS HB3 H 1 8.22 0.01 . 2 . . . . . . . . 6634 1 185 . 1 1 36 36 PRO HA H 1 6.45 0.01 . 1 . . . . . . . . 6634 1 186 . 1 1 36 36 PRO HB2 H 1 3.19 0.01 . 2 . . . . . . . . 6634 1 187 . 1 1 36 36 PRO HB3 H 1 3.44 0.01 . 2 . . . . . . . . 6634 1 188 . 1 1 36 36 PRO HG2 H 1 3.43 0.01 . 2 . . . . . . . . 6634 1 189 . 1 1 36 36 PRO HG3 H 1 3.79 0.01 . 2 . . . . . . . . 6634 1 190 . 1 1 36 36 PRO HD2 H 1 6.55 0.01 . 2 . . . . . . . . 6634 1 191 . 1 1 36 36 PRO HD3 H 1 6.27 0.01 . 2 . . . . . . . . 6634 1 192 . 1 1 37 37 VAL H H 1 10.27 0.01 . 1 . . . . . . . . 6634 1 193 . 1 1 37 37 VAL HA H 1 4.71 0.01 . 1 . . . . . . . . 6634 1 194 . 1 1 37 37 VAL HB H 1 2.48 0.01 . 1 . . . . . . . . 6634 1 195 . 1 1 37 37 VAL HG11 H 1 1.51 0.01 . 2 . . . . . . . . 6634 1 196 . 1 1 37 37 VAL HG12 H 1 1.51 0.01 . 2 . . . . . . . . 6634 1 197 . 1 1 37 37 VAL HG13 H 1 1.51 0.01 . 2 . . . . . . . . 6634 1 198 . 1 1 37 37 VAL HG21 H 1 0.08 0.01 . 2 . . . . . . . . 6634 1 199 . 1 1 37 37 VAL HG22 H 1 0.08 0.01 . 2 . . . . . . . . 6634 1 200 . 1 1 37 37 VAL HG23 H 1 0.08 0.01 . 2 . . . . . . . . 6634 1 201 . 1 1 38 38 ASN H H 1 9.77 0.01 . 1 . . . . . . . . 6634 1 202 . 1 1 38 38 ASN HA H 1 4.41 0.01 . 1 . . . . . . . . 6634 1 203 . 1 1 38 38 ASN HB2 H 1 2.83 0.01 . 2 . . . . . . . . 6634 1 204 . 1 1 38 38 ASN HB3 H 1 3.08 0.01 . 2 . . . . . . . . 6634 1 205 . 1 1 38 38 ASN HD21 H 1 7.50 0.01 . 2 . . . . . . . . 6634 1 206 . 1 1 38 38 ASN HD22 H 1 6.60 0.01 . 2 . . . . . . . . 6634 1 207 . 1 1 40 40 LYS H H 1 8.11 0.01 . 1 . . . . . . . . 6634 1 208 . 1 1 40 40 LYS HA H 1 5.36 0.01 . 1 . . . . . . . . 6634 1 209 . 1 1 40 40 LYS HB2 H 1 2.27 0.01 . 2 . . . . . . . . 6634 1 210 . 1 1 40 40 LYS HB3 H 1 2.15 0.01 . 2 . . . . . . . . 6634 1 211 . 1 1 40 40 LYS HG2 H 1 1.79 0.01 . 2 . . . . . . . . 6634 1 212 . 1 1 40 40 LYS HD2 H 1 1.96 0.01 . 2 . . . . . . . . 6634 1 213 . 1 1 40 40 LYS HE2 H 1 3.25 0.01 . 2 . . . . . . . . 6634 1 214 . 1 1 41 41 GLU H H 1 9.63 0.01 . 1 . . . . . . . . 6634 1 215 . 1 1 41 41 GLU HA H 1 5.32 0.01 . 1 . . . . . . . . 6634 1 216 . 1 1 41 41 GLU HB2 H 1 2.66 0.01 . 2 . . . . . . . . 6634 1 217 . 1 1 41 41 GLU HB3 H 1 3.08 0.01 . 2 . . . . . . . . 6634 1 218 . 1 1 41 41 GLU HG2 H 1 3.61 0.01 . 2 . . . . . . . . 6634 1 219 . 1 1 41 41 GLU HG3 H 1 3.34 0.01 . 2 . . . . . . . . 6634 1 220 . 1 1 42 42 ASP H H 1 9.19 0.01 . 1 . . . . . . . . 6634 1 221 . 1 1 42 42 ASP HA H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 222 . 1 1 42 42 ASP HB2 H 1 4.33 0.01 . 2 . . . . . . . . 6634 1 223 . 1 1 42 42 ASP HB3 H 1 3.29 0.01 . 2 . . . . . . . . 6634 1 224 . 1 1 43 43 TYR H H 1 9.45 0.01 . 1 . . . . . . . . 6634 1 225 . 1 1 43 43 TYR HA H 1 6.83 0.01 . 1 . . . . . . . . 6634 1 226 . 1 1 43 43 TYR HB2 H 1 2.51 0.01 . 2 . . . . . . . . 6634 1 227 . 1 1 43 43 TYR HB3 H 1 2.96 0.01 . 2 . . . . . . . . 6634 1 228 . 1 1 43 43 TYR HD1 H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 229 . 1 1 43 43 TYR HE1 H 1 5.46 0.01 . 1 . . . . . . . . 6634 1 230 . 1 1 43 43 TYR HE2 H 1 5.46 0.01 . 1 . . . . . . . . 6634 1 231 . 1 1 43 43 TYR HD2 H 1 5.54 0.01 . 1 . . . . . . . . 6634 1 232 . 1 1 44 44 ARG H H 1 8.78 0.01 . 1 . . . . . . . . 6634 1 233 . 1 1 44 44 ARG HA H 1 4.58 0.01 . 1 . . . . . . . . 6634 1 234 . 1 1 44 44 ARG HB2 H 1 2.05 0.01 . 2 . . . . . . . . 6634 1 235 . 1 1 44 44 ARG HB3 H 1 2.06 0.01 . 2 . . . . . . . . 6634 1 236 . 1 1 44 44 ARG HG2 H 1 2.03 0.01 . 2 . . . . . . . . 6634 1 237 . 1 1 44 44 ARG HD2 H 1 3.19 0.01 . 2 . . . . . . . . 6634 1 238 . 1 1 44 44 ARG HD3 H 1 3.47 0.01 . 2 . . . . . . . . 6634 1 239 . 1 1 44 44 ARG HE H 1 8.90 0.01 . 1 . . . . . . . . 6634 1 240 . 1 1 45 45 GLN H H 1 8.41 0.01 . 1 . . . . . . . . 6634 1 241 . 1 1 45 45 GLN HA H 1 4.08 0.01 . 1 . . . . . . . . 6634 1 242 . 1 1 45 45 GLN HB2 H 1 2.73 0.01 . 2 . . . . . . . . 6634 1 243 . 1 1 45 45 GLN HB3 H 1 2.47 0.01 . 2 . . . . . . . . 6634 1 244 . 1 1 45 45 GLN HG2 H 1 2.46 0.01 . 2 . . . . . . . . 6634 1 245 . 1 1 45 45 GLN HE21 H 1 7.52 0.01 . 2 . . . . . . . . 6634 1 246 . 1 1 45 45 GLN HE22 H 1 6.83 0.01 . 2 . . . . . . . . 6634 1 247 . 1 1 46 46 CYS H H 1 7.62 0.01 . 1 . . . . . . . . 6634 1 248 . 1 1 46 46 CYS HA H 1 1.33 0.01 . 1 . . . . . . . . 6634 1 249 . 1 1 46 46 CYS HB2 H 1 0.91 0.01 . 2 . . . . . . . . 6634 1 250 . 1 1 46 46 CYS HB3 H 1 0.00 0.01 . 2 . . . . . . . . 6634 1 251 . 1 1 47 47 GLY H H 1 8.62 0.01 . 1 . . . . . . . . 6634 1 252 . 1 1 47 47 GLY HA2 H 1 5.89 0.01 . 2 . . . . . . . . 6634 1 253 . 1 1 47 47 GLY HA3 H 1 3.90 0.01 . 2 . . . . . . . . 6634 1 254 . 1 1 48 48 THR H H 1 7.40 0.01 . 1 . . . . . . . . 6634 1 255 . 1 1 48 48 THR HA H 1 4.09 0.01 . 1 . . . . . . . . 6634 1 256 . 1 1 48 48 THR HB H 1 4.17 0.01 . 1 . . . . . . . . 6634 1 257 . 1 1 48 48 THR HG21 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 258 . 1 1 48 48 THR HG22 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 259 . 1 1 48 48 THR HG23 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 260 . 1 1 49 49 ALA H H 1 8.55 0.01 . 1 . . . . . . . . 6634 1 261 . 1 1 49 49 ALA HA H 1 4.77 0.01 . 1 . . . . . . . . 6634 1 262 . 1 1 49 49 ALA HB1 H 1 1.59 0.01 . 1 . . . . . . . . 6634 1 263 . 1 1 49 49 ALA HB2 H 1 1.59 0.01 . 1 . . . . . . . . 6634 1 264 . 1 1 49 49 ALA HB3 H 1 1.59 0.01 . 1 . . . . . . . . 6634 1 265 . 1 1 50 50 GLY H H 1 9.22 0.01 . 1 . . . . . . . . 6634 1 266 . 1 1 50 50 GLY HA2 H 1 3.81 0.01 . 2 . . . . . . . . 6634 1 267 . 1 1 50 50 GLY HA3 H 1 4.37 0.01 . 2 . . . . . . . . 6634 1 268 . 1 1 51 51 CYS H H 1 9.28 0.01 . 1 . . . . . . . . 6634 1 269 . 1 1 51 51 CYS HA H 1 4.18 0.01 . 1 . . . . . . . . 6634 1 270 . 1 1 51 51 CYS HB2 H 1 4.33 0.01 . 2 . . . . . . . . 6634 1 271 . 1 1 51 51 CYS HB3 H 1 5.17 0.01 . 2 . . . . . . . . 6634 1 272 . 1 1 52 52 HIS H H 1 12.61 0.01 . 1 . . . . . . . . 6634 1 273 . 1 1 52 52 HIS HA H 1 10.81 0.01 . 1 . . . . . . . . 6634 1 274 . 1 1 52 52 HIS HB2 H 1 9.29 0.01 . 2 . . . . . . . . 6634 1 275 . 1 1 52 52 HIS HB3 H 1 16.07 0.01 . 2 . . . . . . . . 6634 1 276 . 1 1 52 52 HIS HD1 H 1 12.86 0.01 . 1 . . . . . . . . 6634 1 277 . 1 1 53 53 ASP H H 1 9.63 0.01 . 1 . . . . . . . . 6634 1 278 . 1 1 53 53 ASP HA H 1 5.77 0.01 . 1 . . . . . . . . 6634 1 279 . 1 1 53 53 ASP HB2 H 1 3.75 0.01 . 2 . . . . . . . . 6634 1 280 . 1 1 53 53 ASP HB3 H 1 3.38 0.01 . 2 . . . . . . . . 6634 1 281 . 1 1 54 54 SER H H 1 9.85 0.01 . 1 . . . . . . . . 6634 1 282 . 1 1 54 54 SER HA H 1 5.57 0.01 . 1 . . . . . . . . 6634 1 283 . 1 1 54 54 SER HB2 H 1 4.56 0.01 . 2 . . . . . . . . 6634 1 284 . 1 1 54 54 SER HB3 H 1 5.12 0.01 . 2 . . . . . . . . 6634 1 285 . 1 1 55 55 MET H H 1 9.73 0.01 . 1 . . . . . . . . 6634 1 286 . 1 1 55 55 MET HA H 1 5.70 0.01 . 1 . . . . . . . . 6634 1 287 . 1 1 55 55 MET HB2 H 1 2.44 0.01 . 2 . . . . . . . . 6634 1 288 . 1 1 55 55 MET HB3 H 1 2.86 0.01 . 2 . . . . . . . . 6634 1 289 . 1 1 55 55 MET HG2 H 1 3.39 0.01 . 2 . . . . . . . . 6634 1 290 . 1 1 55 55 MET HG3 H 1 2.91 0.01 . 2 . . . . . . . . 6634 1 291 . 1 1 55 55 MET HE1 H 1 2.19 0.01 . 1 . . . . . . . . 6634 1 292 . 1 1 55 55 MET HE2 H 1 2.19 0.01 . 1 . . . . . . . . 6634 1 293 . 1 1 55 55 MET HE3 H 1 2.19 0.01 . 1 . . . . . . . . 6634 1 294 . 1 1 56 56 ASP H H 1 7.73 0.01 . 1 . . . . . . . . 6634 1 295 . 1 1 56 56 ASP HA H 1 5.11 0.01 . 1 . . . . . . . . 6634 1 296 . 1 1 56 56 ASP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 6634 1 297 . 1 1 56 56 ASP HB3 H 1 3.27 0.01 . 2 . . . . . . . . 6634 1 298 . 1 1 57 57 LYS H H 1 9.17 0.01 . 1 . . . . . . . . 6634 1 299 . 1 1 57 57 LYS HA H 1 4.89 0.01 . 1 . . . . . . . . 6634 1 300 . 1 1 57 57 LYS HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6634 1 301 . 1 1 57 57 LYS HB3 H 1 1.86 0.01 . 2 . . . . . . . . 6634 1 302 . 1 1 57 57 LYS HG2 H 1 1.33 0.01 . 2 . . . . . . . . 6634 1 303 . 1 1 57 57 LYS HD2 H 1 1.08 0.01 . 2 . . . . . . . . 6634 1 304 . 1 1 57 57 LYS HE2 H 1 2.58 0.01 . 2 . . . . . . . . 6634 1 305 . 1 1 58 58 LYS H H 1 8.72 0.01 . 1 . . . . . . . . 6634 1 306 . 1 1 58 58 LYS HA H 1 4.47 0.01 . 1 . . . . . . . . 6634 1 307 . 1 1 58 58 LYS HB2 H 1 2.06 0.01 . 2 . . . . . . . . 6634 1 308 . 1 1 58 58 LYS HG2 H 1 1.52 0.01 . 2 . . . . . . . . 6634 1 309 . 1 1 58 58 LYS HD2 H 1 1.76 0.01 . 2 . . . . . . . . 6634 1 310 . 1 1 58 58 LYS HE2 H 1 3.07 0.01 . 2 . . . . . . . . 6634 1 311 . 1 1 59 59 ASP H H 1 8.29 0.01 . 1 . . . . . . . . 6634 1 312 . 1 1 59 59 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 6634 1 313 . 1 1 59 59 ASP HB2 H 1 3.17 0.01 . 2 . . . . . . . . 6634 1 314 . 1 1 59 59 ASP HB3 H 1 3.99 0.01 . 2 . . . . . . . . 6634 1 315 . 1 1 60 60 LYS H H 1 9.10 0.01 . 1 . . . . . . . . 6634 1 316 . 1 1 60 60 LYS HA H 1 4.60 0.01 . 1 . . . . . . . . 6634 1 317 . 1 1 60 60 LYS HB2 H 1 1.83 0.01 . 2 . . . . . . . . 6634 1 318 . 1 1 60 60 LYS HB3 H 1 2.15 0.01 . 2 . . . . . . . . 6634 1 319 . 1 1 60 60 LYS HG2 H 1 1.81 0.01 . 2 . . . . . . . . 6634 1 320 . 1 1 60 60 LYS HD2 H 1 2.04 0.01 . 2 . . . . . . . . 6634 1 321 . 1 1 60 60 LYS HE2 H 1 3.40 0.01 . 2 . . . . . . . . 6634 1 322 . 1 1 61 61 SER H H 1 9.08 0.01 . 1 . . . . . . . . 6634 1 323 . 1 1 61 61 SER HA H 1 4.48 0.01 . 1 . . . . . . . . 6634 1 324 . 1 1 61 61 SER HB2 H 1 4.28 0.01 . 2 . . . . . . . . 6634 1 325 . 1 1 62 62 ALA H H 1 8.45 0.01 . 1 . . . . . . . . 6634 1 326 . 1 1 62 62 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 6634 1 327 . 1 1 62 62 ALA HB1 H 1 -0.44 0.01 . 1 . . . . . . . . 6634 1 328 . 1 1 62 62 ALA HB2 H 1 -0.44 0.01 . 1 . . . . . . . . 6634 1 329 . 1 1 62 62 ALA HB3 H 1 -0.44 0.01 . 1 . . . . . . . . 6634 1 330 . 1 1 63 63 LYS H H 1 8.31 0.01 . 1 . . . . . . . . 6634 1 331 . 1 1 63 63 LYS HA H 1 6.94 0.01 . 1 . . . . . . . . 6634 1 332 . 1 1 63 63 LYS HB2 H 1 2.74 0.01 . 2 . . . . . . . . 6634 1 333 . 1 1 63 63 LYS HB3 H 1 3.09 0.01 . 2 . . . . . . . . 6634 1 334 . 1 1 63 63 LYS HG2 H 1 2.12 0.01 . 2 . . . . . . . . 6634 1 335 . 1 1 63 63 LYS HG3 H 1 2.02 0.01 . 2 . . . . . . . . 6634 1 336 . 1 1 63 63 LYS HD2 H 1 3.23 0.01 . 2 . . . . . . . . 6634 1 337 . 1 1 63 63 LYS HD3 H 1 3.35 0.01 . 2 . . . . . . . . 6634 1 338 . 1 1 64 64 GLY H H 1 9.72 0.01 . 1 . . . . . . . . 6634 1 339 . 1 1 64 64 GLY HA2 H 1 5.70 0.01 . 2 . . . . . . . . 6634 1 340 . 1 1 64 64 GLY HA3 H 1 5.31 0.01 . 2 . . . . . . . . 6634 1 341 . 1 1 65 65 TYR H H 1 10.30 0.01 . 1 . . . . . . . . 6634 1 342 . 1 1 65 65 TYR HA H 1 6.61 0.01 . 1 . . . . . . . . 6634 1 343 . 1 1 65 65 TYR HB2 H 1 4.95 0.01 . 2 . . . . . . . . 6634 1 344 . 1 1 65 65 TYR HB3 H 1 4.17 0.01 . 2 . . . . . . . . 6634 1 345 . 1 1 65 65 TYR HD1 H 1 8.28 0.01 . 1 . . . . . . . . 6634 1 346 . 1 1 65 65 TYR HE1 H 1 6.37 0.01 . 1 . . . . . . . . 6634 1 347 . 1 1 65 65 TYR HE2 H 1 6.37 0.01 . 1 . . . . . . . . 6634 1 348 . 1 1 65 65 TYR HD2 H 1 8.28 0.01 . 1 . . . . . . . . 6634 1 349 . 1 1 66 66 TYR H H 1 11.25 0.01 . 1 . . . . . . . . 6634 1 350 . 1 1 66 66 TYR HA H 1 6.44 0.01 . 1 . . . . . . . . 6634 1 351 . 1 1 66 66 TYR HB2 H 1 4.73 0.01 . 2 . . . . . . . . 6634 1 352 . 1 1 66 66 TYR HB3 H 1 4.93 0.01 . 2 . . . . . . . . 6634 1 353 . 1 1 66 66 TYR HD1 H 1 8.92 0.01 . 1 . . . . . . . . 6634 1 354 . 1 1 66 66 TYR HE1 H 1 6.02 0.01 . 1 . . . . . . . . 6634 1 355 . 1 1 66 66 TYR HE2 H 1 6.02 0.01 . 1 . . . . . . . . 6634 1 356 . 1 1 66 66 TYR HD2 H 1 8.92 0.01 . 1 . . . . . . . . 6634 1 357 . 1 1 67 67 HIS H H 1 10.68 0.01 . 1 . . . . . . . . 6634 1 358 . 1 1 67 67 HIS HA H 1 6.02 0.01 . 1 . . . . . . . . 6634 1 359 . 1 1 67 67 HIS HB2 H 1 4.77 0.01 . 2 . . . . . . . . 6634 1 360 . 1 1 67 67 HIS HB3 H 1 5.14 0.01 . 2 . . . . . . . . 6634 1 361 . 1 1 67 67 HIS HD2 H 1 8.21 0.01 . 1 . . . . . . . . 6634 1 362 . 1 1 67 67 HIS HE1 H 1 8.80 0.01 . 1 . . . . . . . . 6634 1 363 . 1 1 68 68 VAL H H 1 9.60 0.01 . 1 . . . . . . . . 6634 1 364 . 1 1 68 68 VAL HA H 1 3.90 0.01 . 1 . . . . . . . . 6634 1 365 . 1 1 68 68 VAL HB H 1 0.99 0.01 . 1 . . . . . . . . 6634 1 366 . 1 1 68 68 VAL HG11 H 1 4.20 0.01 . 2 . . . . . . . . 6634 1 367 . 1 1 68 68 VAL HG12 H 1 4.20 0.01 . 2 . . . . . . . . 6634 1 368 . 1 1 68 68 VAL HG13 H 1 4.20 0.01 . 2 . . . . . . . . 6634 1 369 . 1 1 68 68 VAL HG21 H 1 2.69 0.01 . 2 . . . . . . . . 6634 1 370 . 1 1 68 68 VAL HG22 H 1 2.69 0.01 . 2 . . . . . . . . 6634 1 371 . 1 1 68 68 VAL HG23 H 1 2.69 0.01 . 2 . . . . . . . . 6634 1 372 . 1 1 69 69 MET H H 1 8.04 0.01 . 1 . . . . . . . . 6634 1 373 . 1 1 69 69 MET HA H 1 3.20 0.01 . 1 . . . . . . . . 6634 1 374 . 1 1 69 69 MET HB2 H 1 0.20 0.01 . 2 . . . . . . . . 6634 1 375 . 1 1 69 69 MET HB3 H 1 -1.54 0.01 . 2 . . . . . . . . 6634 1 376 . 1 1 69 69 MET HG2 H 1 2.30 0.01 . 2 . . . . . . . . 6634 1 377 . 1 1 69 69 MET HG3 H 1 2.85 0.01 . 2 . . . . . . . . 6634 1 378 . 1 1 69 69 MET HE1 H 1 -0.40 0.01 . 1 . . . . . . . . 6634 1 379 . 1 1 69 69 MET HE2 H 1 -0.40 0.01 . 1 . . . . . . . . 6634 1 380 . 1 1 69 69 MET HE3 H 1 -0.40 0.01 . 1 . . . . . . . . 6634 1 381 . 1 1 70 70 HIS H H 1 9.68 0.01 . 1 . . . . . . . . 6634 1 382 . 1 1 70 70 HIS HA H 1 6.90 0.01 . 1 . . . . . . . . 6634 1 383 . 1 1 70 70 HIS HB2 H 1 8.71 0.01 . 2 . . . . . . . . 6634 1 384 . 1 1 70 70 HIS HB3 H 1 8.85 0.01 . 2 . . . . . . . . 6634 1 385 . 1 1 71 71 ASP H H 1 9.24 0.01 . 1 . . . . . . . . 6634 1 386 . 1 1 71 71 ASP HA H 1 5.72 0.01 . 1 . . . . . . . . 6634 1 387 . 1 1 71 71 ASP HB2 H 1 3.34 0.01 . 2 . . . . . . . . 6634 1 388 . 1 1 72 72 LYS H H 1 8.88 0.01 . 1 . . . . . . . . 6634 1 389 . 1 1 73 73 ASN HA H 1 4.54 0.01 . 1 . . . . . . . . 6634 1 390 . 1 1 73 73 ASN HB2 H 1 2.92 0.01 . 2 . . . . . . . . 6634 1 391 . 1 1 73 73 ASN HD21 H 1 7.63 0.01 . 2 . . . . . . . . 6634 1 392 . 1 1 73 73 ASN HD22 H 1 6.87 0.01 . 2 . . . . . . . . 6634 1 393 . 1 1 74 74 THR H H 1 7.06 0.01 . 1 . . . . . . . . 6634 1 394 . 1 1 74 74 THR HA H 1 4.09 0.01 . 1 . . . . . . . . 6634 1 395 . 1 1 74 74 THR HB H 1 3.98 0.01 . 1 . . . . . . . . 6634 1 396 . 1 1 74 74 THR HG21 H 1 0.69 0.01 . 1 . . . . . . . . 6634 1 397 . 1 1 74 74 THR HG22 H 1 0.69 0.01 . 1 . . . . . . . . 6634 1 398 . 1 1 74 74 THR HG23 H 1 0.69 0.01 . 1 . . . . . . . . 6634 1 399 . 1 1 74 74 THR HG1 H 1 5.15 0.01 . 1 . . . . . . . . 6634 1 400 . 1 1 75 75 LYS H H 1 8.87 0.01 . 1 . . . . . . . . 6634 1 401 . 1 1 75 75 LYS HA H 1 3.57 0.01 . 1 . . . . . . . . 6634 1 402 . 1 1 75 75 LYS HB2 H 1 1.26 0.01 . 2 . . . . . . . . 6634 1 403 . 1 1 75 75 LYS HB3 H 1 0.83 0.01 . 2 . . . . . . . . 6634 1 404 . 1 1 75 75 LYS HG2 H 1 0.47 0.01 . 2 . . . . . . . . 6634 1 405 . 1 1 75 75 LYS HD2 H 1 0.95 0.01 . 2 . . . . . . . . 6634 1 406 . 1 1 75 75 LYS HE2 H 1 2.75 0.01 . 2 . . . . . . . . 6634 1 407 . 1 1 76 76 PHE H H 1 6.18 0.01 . 1 . . . . . . . . 6634 1 408 . 1 1 76 76 PHE HA H 1 4.92 0.01 . 1 . . . . . . . . 6634 1 409 . 1 1 76 76 PHE HB2 H 1 2.22 0.01 . 2 . . . . . . . . 6634 1 410 . 1 1 76 76 PHE HB3 H 1 3.72 0.01 . 2 . . . . . . . . 6634 1 411 . 1 1 76 76 PHE HD1 H 1 8.43 0.01 . 1 . . . . . . . . 6634 1 412 . 1 1 76 76 PHE HE1 H 1 8.80 0.01 . 1 . . . . . . . . 6634 1 413 . 1 1 76 76 PHE HZ H 1 9.26 0.01 . 1 . . . . . . . . 6634 1 414 . 1 1 76 76 PHE HE2 H 1 8.80 0.01 . 1 . . . . . . . . 6634 1 415 . 1 1 76 76 PHE HD2 H 1 8.43 0.01 . 1 . . . . . . . . 6634 1 416 . 1 1 77 77 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 6634 1 417 . 1 1 77 77 LYS HA H 1 3.24 0.01 . 1 . . . . . . . . 6634 1 418 . 1 1 77 77 LYS HB2 H 1 0.24 0.01 . 2 . . . . . . . . 6634 1 419 . 1 1 77 77 LYS HB3 H 1 -0.01 0.01 . 2 . . . . . . . . 6634 1 420 . 1 1 77 77 LYS HG2 H 1 0.82 0.01 . 2 . . . . . . . . 6634 1 421 . 1 1 77 77 LYS HD2 H 1 0.65 0.01 . 2 . . . . . . . . 6634 1 422 . 1 1 77 77 LYS HD3 H 1 0.85 0.01 . 2 . . . . . . . . 6634 1 423 . 1 1 77 77 LYS HE2 H 1 2.59 0.01 . 2 . . . . . . . . 6634 1 424 . 1 1 78 78 SER H H 1 7.36 0.01 . 1 . . . . . . . . 6634 1 425 . 1 1 78 78 SER HA H 1 2.34 0.01 . 1 . . . . . . . . 6634 1 426 . 1 1 78 78 SER HB2 H 1 5.05 0.01 . 2 . . . . . . . . 6634 1 427 . 1 1 78 78 SER HB3 H 1 2.96 0.01 . 2 . . . . . . . . 6634 1 428 . 1 1 79 79 CYS HA H 1 -2.67 0.01 . 1 . . . . . . . . 6634 1 429 . 1 1 79 79 CYS HB2 H 1 0.55 0.01 . 2 . . . . . . . . 6634 1 430 . 1 1 80 80 VAL H H 1 6.50 0.01 . 1 . . . . . . . . 6634 1 431 . 1 1 80 80 VAL HA H 1 4.46 0.01 . 1 . . . . . . . . 6634 1 432 . 1 1 80 80 VAL HB H 1 2.99 0.01 . 1 . . . . . . . . 6634 1 433 . 1 1 80 80 VAL HG11 H 1 1.73 0.01 . 2 . . . . . . . . 6634 1 434 . 1 1 80 80 VAL HG12 H 1 1.73 0.01 . 2 . . . . . . . . 6634 1 435 . 1 1 80 80 VAL HG13 H 1 1.73 0.01 . 2 . . . . . . . . 6634 1 436 . 1 1 80 80 VAL HG21 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 437 . 1 1 80 80 VAL HG22 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 438 . 1 1 80 80 VAL HG23 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 439 . 1 1 81 81 GLY H H 1 7.87 0.01 . 1 . . . . . . . . 6634 1 440 . 1 1 81 81 GLY HA2 H 1 3.45 0.01 . 2 . . . . . . . . 6634 1 441 . 1 1 81 81 GLY HA3 H 1 3.97 0.01 . 2 . . . . . . . . 6634 1 442 . 1 1 82 82 CYS H H 1 7.32 0.01 . 1 . . . . . . . . 6634 1 443 . 1 1 82 82 CYS HA H 1 3.56 0.01 . 1 . . . . . . . . 6634 1 444 . 1 1 82 82 CYS HB2 H 1 0.19 0.01 . 2 . . . . . . . . 6634 1 445 . 1 1 82 82 CYS HB3 H 1 -1.52 0.01 . 2 . . . . . . . . 6634 1 446 . 1 1 83 83 HIS H H 1 8.55 0.01 . 1 . . . . . . . . 6634 1 447 . 1 1 83 83 HIS HA H 1 6.70 0.01 . 1 . . . . . . . . 6634 1 448 . 1 1 83 83 HIS HB2 H 1 19.73 0.01 . 2 . . . . . . . . 6634 1 449 . 1 1 83 83 HIS HB3 H 1 14.42 0.01 . 2 . . . . . . . . 6634 1 450 . 1 1 84 84 VAL H H 1 9.51 0.01 . 1 . . . . . . . . 6634 1 451 . 1 1 84 84 VAL HA H 1 4.22 0.01 . 1 . . . . . . . . 6634 1 452 . 1 1 84 84 VAL HB H 1 2.51 0.01 . 1 . . . . . . . . 6634 1 453 . 1 1 84 84 VAL HG11 H 1 1.24 0.01 . 2 . . . . . . . . 6634 1 454 . 1 1 84 84 VAL HG12 H 1 1.24 0.01 . 2 . . . . . . . . 6634 1 455 . 1 1 84 84 VAL HG13 H 1 1.24 0.01 . 2 . . . . . . . . 6634 1 456 . 1 1 84 84 VAL HG21 H 1 1.60 0.01 . 2 . . . . . . . . 6634 1 457 . 1 1 84 84 VAL HG22 H 1 1.60 0.01 . 2 . . . . . . . . 6634 1 458 . 1 1 84 84 VAL HG23 H 1 1.60 0.01 . 2 . . . . . . . . 6634 1 459 . 1 1 85 85 GLU H H 1 7.33 0.01 . 1 . . . . . . . . 6634 1 460 . 1 1 85 85 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 6634 1 461 . 1 1 85 85 GLU HB2 H 1 2.24 0.01 . 2 . . . . . . . . 6634 1 462 . 1 1 85 85 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 6634 1 463 . 1 1 85 85 GLU HG2 H 1 2.41 0.01 . 2 . . . . . . . . 6634 1 464 . 1 1 86 86 VAL H H 1 8.35 0.01 . 1 . . . . . . . . 6634 1 465 . 1 1 86 86 VAL HA H 1 3.85 0.01 . 1 . . . . . . . . 6634 1 466 . 1 1 86 86 VAL HB H 1 2.80 0.01 . 1 . . . . . . . . 6634 1 467 . 1 1 86 86 VAL HG11 H 1 1.14 0.01 . 2 . . . . . . . . 6634 1 468 . 1 1 86 86 VAL HG12 H 1 1.14 0.01 . 2 . . . . . . . . 6634 1 469 . 1 1 86 86 VAL HG13 H 1 1.14 0.01 . 2 . . . . . . . . 6634 1 470 . 1 1 86 86 VAL HG21 H 1 1.44 0.01 . 2 . . . . . . . . 6634 1 471 . 1 1 86 86 VAL HG22 H 1 1.44 0.01 . 2 . . . . . . . . 6634 1 472 . 1 1 86 86 VAL HG23 H 1 1.44 0.01 . 2 . . . . . . . . 6634 1 473 . 1 1 87 87 ALA H H 1 9.04 0.01 . 1 . . . . . . . . 6634 1 474 . 1 1 87 87 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 6634 1 475 . 1 1 87 87 ALA HB1 H 1 1.71 0.01 . 1 . . . . . . . . 6634 1 476 . 1 1 87 87 ALA HB2 H 1 1.71 0.01 . 1 . . . . . . . . 6634 1 477 . 1 1 87 87 ALA HB3 H 1 1.71 0.01 . 1 . . . . . . . . 6634 1 478 . 1 1 88 88 GLY H H 1 7.48 0.01 . 1 . . . . . . . . 6634 1 479 . 1 1 88 88 GLY HA2 H 1 3.92 0.01 . 2 . . . . . . . . 6634 1 480 . 1 1 89 89 ALA H H 1 8.73 0.01 . 1 . . . . . . . . 6634 1 481 . 1 1 89 89 ALA HA H 1 4.47 0.01 . 1 . . . . . . . . 6634 1 482 . 1 1 89 89 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 6634 1 483 . 1 1 89 89 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 6634 1 484 . 1 1 89 89 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 6634 1 485 . 1 1 90 90 ASP H H 1 7.76 0.01 . 1 . . . . . . . . 6634 1 486 . 1 1 90 90 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 6634 1 487 . 1 1 90 90 ASP HB2 H 1 2.65 0.01 . 2 . . . . . . . . 6634 1 488 . 1 1 90 90 ASP HB3 H 1 3.19 0.01 . 2 . . . . . . . . 6634 1 489 . 1 1 91 91 ALA H H 1 8.87 0.01 . 1 . . . . . . . . 6634 1 490 . 1 1 91 91 ALA HA H 1 3.99 0.01 . 1 . . . . . . . . 6634 1 491 . 1 1 91 91 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 6634 1 492 . 1 1 91 91 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 6634 1 493 . 1 1 91 91 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 6634 1 494 . 1 1 92 92 ALA H H 1 8.20 0.01 . 1 . . . . . . . . 6634 1 495 . 1 1 92 92 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 6634 1 496 . 1 1 92 92 ALA HB1 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 497 . 1 1 92 92 ALA HB2 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 498 . 1 1 92 92 ALA HB3 H 1 1.46 0.01 . 1 . . . . . . . . 6634 1 499 . 1 1 93 93 LYS H H 1 8.14 0.01 . 1 . . . . . . . . 6634 1 500 . 1 1 93 93 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 6634 1 501 . 1 1 93 93 LYS HB2 H 1 2.02 0.01 . 2 . . . . . . . . 6634 1 502 . 1 1 93 93 LYS HB3 H 1 1.69 0.01 . 2 . . . . . . . . 6634 1 503 . 1 1 93 93 LYS HG2 H 1 1.30 0.01 . 2 . . . . . . . . 6634 1 504 . 1 1 93 93 LYS HD2 H 1 1.52 0.01 . 2 . . . . . . . . 6634 1 505 . 1 1 93 93 LYS HE2 H 1 2.75 0.01 . 2 . . . . . . . . 6634 1 506 . 1 1 94 94 LYS H H 1 8.92 0.01 . 1 . . . . . . . . 6634 1 507 . 1 1 94 94 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 6634 1 508 . 1 1 94 94 LYS HB2 H 1 2.00 0.01 . 2 . . . . . . . . 6634 1 509 . 1 1 94 94 LYS HG2 H 1 1.54 0.01 . 2 . . . . . . . . 6634 1 510 . 1 1 94 94 LYS HD2 H 1 1.78 0.01 . 2 . . . . . . . . 6634 1 511 . 1 1 94 94 LYS HE2 H 1 3.11 0.01 . 2 . . . . . . . . 6634 1 512 . 1 1 95 95 LYS H H 1 7.94 0.01 . 1 . . . . . . . . 6634 1 513 . 1 1 95 95 LYS HA H 1 4.21 0.01 . 1 . . . . . . . . 6634 1 514 . 1 1 95 95 LYS HB2 H 1 2.11 0.01 . 2 . . . . . . . . 6634 1 515 . 1 1 95 95 LYS HB3 H 1 2.04 0.01 . 2 . . . . . . . . 6634 1 516 . 1 1 95 95 LYS HG2 H 1 1.71 0.01 . 2 . . . . . . . . 6634 1 517 . 1 1 95 95 LYS HG3 H 1 1.58 0.01 . 2 . . . . . . . . 6634 1 518 . 1 1 96 96 ASP H H 1 7.98 0.01 . 1 . . . . . . . . 6634 1 519 . 1 1 96 96 ASP HA H 1 4.51 0.01 . 1 . . . . . . . . 6634 1 520 . 1 1 96 96 ASP HB2 H 1 2.49 0.01 . 2 . . . . . . . . 6634 1 521 . 1 1 96 96 ASP HB3 H 1 1.84 0.01 . 2 . . . . . . . . 6634 1 522 . 1 1 97 97 LEU H H 1 8.95 0.01 . 1 . . . . . . . . 6634 1 523 . 1 1 97 97 LEU HA H 1 5.16 0.01 . 1 . . . . . . . . 6634 1 524 . 1 1 97 97 LEU HB2 H 1 2.93 0.01 . 2 . . . . . . . . 6634 1 525 . 1 1 97 97 LEU HB3 H 1 3.52 0.01 . 2 . . . . . . . . 6634 1 526 . 1 1 97 97 LEU HG H 1 1.40 0.01 . 1 . . . . . . . . 6634 1 527 . 1 1 97 97 LEU HD11 H 1 0.49 0.01 . 2 . . . . . . . . 6634 1 528 . 1 1 97 97 LEU HD12 H 1 0.49 0.01 . 2 . . . . . . . . 6634 1 529 . 1 1 97 97 LEU HD13 H 1 0.49 0.01 . 2 . . . . . . . . 6634 1 530 . 1 1 97 97 LEU HD21 H 1 -2.24 0.01 . 2 . . . . . . . . 6634 1 531 . 1 1 97 97 LEU HD22 H 1 -2.24 0.01 . 2 . . . . . . . . 6634 1 532 . 1 1 97 97 LEU HD23 H 1 -2.24 0.01 . 2 . . . . . . . . 6634 1 533 . 1 1 98 98 THR H H 1 8.97 0.01 . 1 . . . . . . . . 6634 1 534 . 1 1 98 98 THR HA H 1 6.28 0.01 . 1 . . . . . . . . 6634 1 535 . 1 1 98 98 THR HB H 1 5.18 0.01 . 1 . . . . . . . . 6634 1 536 . 1 1 98 98 THR HG21 H 1 2.23 0.01 . 1 . . . . . . . . 6634 1 537 . 1 1 98 98 THR HG22 H 1 2.23 0.01 . 1 . . . . . . . . 6634 1 538 . 1 1 98 98 THR HG23 H 1 2.23 0.01 . 1 . . . . . . . . 6634 1 539 . 1 1 99 99 GLY H H 1 8.01 0.01 . 1 . . . . . . . . 6634 1 540 . 1 1 99 99 GLY HA2 H 1 4.51 0.01 . 2 . . . . . . . . 6634 1 541 . 1 1 99 99 GLY HA3 H 1 4.71 0.01 . 2 . . . . . . . . 6634 1 542 . 1 1 100 100 CYS H H 1 8.65 0.01 . 1 . . . . . . . . 6634 1 543 . 1 1 100 100 CYS HA H 1 3.11 0.01 . 1 . . . . . . . . 6634 1 544 . 1 1 100 100 CYS HB2 H 1 1.57 0.01 . 2 . . . . . . . . 6634 1 545 . 1 1 100 100 CYS HB3 H 1 -0.12 0.01 . 2 . . . . . . . . 6634 1 546 . 1 1 101 101 LYS H H 1 7.51 0.01 . 1 . . . . . . . . 6634 1 547 . 1 1 101 101 LYS HA H 1 5.28 0.01 . 1 . . . . . . . . 6634 1 548 . 1 1 101 101 LYS HB2 H 1 1.89 0.01 . 2 . . . . . . . . 6634 1 549 . 1 1 101 101 LYS HB3 H 1 1.58 0.01 . 2 . . . . . . . . 6634 1 550 . 1 1 101 101 LYS HG2 H 1 1.15 0.01 . 2 . . . . . . . . 6634 1 551 . 1 1 101 101 LYS HD2 H 1 1.70 0.01 . 2 . . . . . . . . 6634 1 552 . 1 1 101 101 LYS HE2 H 1 2.85 0.01 . 2 . . . . . . . . 6634 1 553 . 1 1 101 101 LYS HE3 H 1 2.73 0.01 . 2 . . . . . . . . 6634 1 554 . 1 1 102 102 LYS H H 1 9.51 0.01 . 1 . . . . . . . . 6634 1 555 . 1 1 102 102 LYS HA H 1 4.54 0.01 . 1 . . . . . . . . 6634 1 556 . 1 1 102 102 LYS HB2 H 1 2.18 0.01 . 2 . . . . . . . . 6634 1 557 . 1 1 102 102 LYS HG2 H 1 1.61 0.01 . 2 . . . . . . . . 6634 1 558 . 1 1 102 102 LYS HD2 H 1 1.91 0.01 . 2 . . . . . . . . 6634 1 559 . 1 1 103 103 SER H H 1 9.59 0.01 . 1 . . . . . . . . 6634 1 560 . 1 1 103 103 SER HA H 1 5.53 0.01 . 1 . . . . . . . . 6634 1 561 . 1 1 103 103 SER HB2 H 1 4.39 0.01 . 2 . . . . . . . . 6634 1 562 . 1 1 103 103 SER HB3 H 1 5.01 0.01 . 2 . . . . . . . . 6634 1 563 . 1 1 103 103 SER HG H 1 6.18 0.01 . 1 . . . . . . . . 6634 1 564 . 1 1 104 104 LYS H H 1 9.59 0.01 . 1 . . . . . . . . 6634 1 565 . 1 1 104 104 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 6634 1 566 . 1 1 104 104 LYS HB2 H 1 0.41 0.01 . 2 . . . . . . . . 6634 1 567 . 1 1 104 104 LYS HG2 H 1 0.65 0.01 . 2 . . . . . . . . 6634 1 568 . 1 1 104 104 LYS HD2 H 1 0.79 0.01 . 2 . . . . . . . . 6634 1 569 . 1 1 104 104 LYS HD3 H 1 0.46 0.01 . 2 . . . . . . . . 6634 1 570 . 1 1 104 104 LYS HE2 H 1 2.15 0.01 . 2 . . . . . . . . 6634 1 571 . 1 1 105 105 CYS H H 1 7.77 0.01 . 1 . . . . . . . . 6634 1 572 . 1 1 105 105 CYS HA H 1 4.98 0.01 . 1 . . . . . . . . 6634 1 573 . 1 1 105 105 CYS HB2 H 1 4.36 0.01 . 2 . . . . . . . . 6634 1 574 . 1 1 106 106 HIS H H 1 9.50 0.01 . 1 . . . . . . . . 6634 1 575 . 1 1 106 106 HIS HA H 1 8.65 0.01 . 1 . . . . . . . . 6634 1 576 . 1 1 106 106 HIS HB2 H 1 7.56 0.01 . 2 . . . . . . . . 6634 1 577 . 1 1 106 106 HIS HB3 H 1 18.47 0.01 . 2 . . . . . . . . 6634 1 578 . 1 1 107 107 GLU H H 1 9.97 0.01 . 1 . . . . . . . . 6634 1 579 . 1 1 107 107 GLU HA H 1 4.84 0.01 . 1 . . . . . . . . 6634 1 580 . 1 1 107 107 GLU HB2 H 1 2.58 0.01 . 2 . . . . . . . . 6634 1 581 . 1 1 107 107 GLU HG2 H 1 2.76 0.01 . 2 . . . . . . . . 6634 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 6634 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 6634 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 HEC HAC H 1 -3.16 0.01 . 1 . . . . . . . . 6634 2 2 . 2 2 1 1 HEC HBC H 1 -2.36 0.01 . 1 . . . . . . . . 6634 2 3 . 2 2 1 1 HEC HMC H 1 9.66 0.01 . 1 . . . . . . . . 6634 2 4 . 2 2 1 1 HEC HHD H 1 -6.20 0.01 . 1 . . . . . . . . 6634 2 5 . 2 2 1 1 HEC HMD H 1 18.14 0.01 . 1 . . . . . . . . 6634 2 6 . 2 2 1 1 HEC HAD1 H 1 -0.05 0.01 . 2 . . . . . . . . 6634 2 7 . 2 2 1 1 HEC HAD2 H 1 -3.39 0.01 . 2 . . . . . . . . 6634 2 8 . 2 2 1 1 HEC HBD1 H 1 1.40 0.01 . 2 . . . . . . . . 6634 2 9 . 2 2 1 1 HEC HBD2 H 1 0.47 0.01 . 2 . . . . . . . . 6634 2 10 . 2 2 1 1 HEC HHA H 1 11.74 0.01 . 1 . . . . . . . . 6634 2 11 . 2 2 1 1 HEC HAA1 H 1 5.46 0.01 . 2 . . . . . . . . 6634 2 12 . 2 2 1 1 HEC HBA1 H 1 2.74 0.01 . 2 . . . . . . . . 6634 2 13 . 2 2 1 1 HEC HBA2 H 1 2.45 0.01 . 2 . . . . . . . . 6634 2 14 . 2 2 1 1 HEC HMA H 1 29.28 0.01 . 1 . . . . . . . . 6634 2 15 . 2 2 1 1 HEC HHB H 1 -3.42 0.01 . 1 . . . . . . . . 6634 2 16 . 2 2 1 1 HEC HMB H 1 18.47 0.01 . 1 . . . . . . . . 6634 2 17 . 2 2 1 1 HEC HAB H 1 2.93 0.01 . 1 . . . . . . . . 6634 2 18 . 2 2 1 1 HEC HBB H 1 0.71 0.01 . 1 . . . . . . . . 6634 2 19 . 2 2 1 1 HEC HHC H 1 12.52 0.01 . 1 . . . . . . . . 6634 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 6634 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 6634 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 . 3 2 1 1 HEC HAC H 1 2.13 0.01 . 1 . . . . . . . . 6634 3 2 . 3 2 1 1 HEC HBC H 1 2.27 0.01 . 1 . . . . . . . . 6634 3 3 . 3 2 1 1 HEC HMC H 1 22.08 0.01 . 1 . . . . . . . . 6634 3 4 . 3 2 1 1 HEC HHD H 1 1.07 0.01 . 1 . . . . . . . . 6634 3 5 . 3 2 1 1 HEC HMD H 1 5.16 0.01 . 1 . . . . . . . . 6634 3 6 . 3 2 1 1 HEC HAD1 H 1 1.45 0.01 . 2 . . . . . . . . 6634 3 7 . 3 2 1 1 HEC HAD2 H 1 -1.14 0.01 . 2 . . . . . . . . 6634 3 8 . 3 2 1 1 HEC HBD1 H 1 -0.90 0.01 . 2 . . . . . . . . 6634 3 9 . 3 2 1 1 HEC HBD2 H 1 -0.94 0.01 . 2 . . . . . . . . 6634 3 10 . 3 2 1 1 HEC HHA H 1 2.18 0.01 . 1 . . . . . . . . 6634 3 11 . 3 2 1 1 HEC HAA1 H 1 12.58 0.01 . 2 . . . . . . . . 6634 3 12 . 3 2 1 1 HEC HAA2 H 1 6.32 0.01 . 2 . . . . . . . . 6634 3 13 . 3 2 1 1 HEC HBA1 H 1 -0.40 0.01 . 2 . . . . . . . . 6634 3 14 . 3 2 1 1 HEC HBA2 H 1 1.03 0.01 . 2 . . . . . . . . 6634 3 15 . 3 2 1 1 HEC HMA H 1 22.12 0.01 . 1 . . . . . . . . 6634 3 16 . 3 2 1 1 HEC HHB H 1 0.97 0.01 . 1 . . . . . . . . 6634 3 17 . 3 2 1 1 HEC HMB H 1 4.20 0.01 . 1 . . . . . . . . 6634 3 18 . 3 2 1 1 HEC HAB H 1 -1.55 0.01 . 1 . . . . . . . . 6634 3 19 . 3 2 1 1 HEC HBB H 1 -3.20 0.01 . 1 . . . . . . . . 6634 3 20 . 3 2 1 1 HEC HHC H 1 3.46 0.01 . 1 . . . . . . . . 6634 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 6634 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 6634 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 . 4 2 1 1 HEC HAC H 1 -0.69 0.01 . 1 . . . . . . . . 6634 4 2 . 4 2 1 1 HEC HBC H 1 -0.75 0.01 . 1 . . . . . . . . 6634 4 3 . 4 2 1 1 HEC HMC H 1 9.93 0.01 . 1 . . . . . . . . 6634 4 4 . 4 2 1 1 HEC HHD H 1 10.30 0.01 . 1 . . . . . . . . 6634 4 5 . 4 2 1 1 HEC HMD H 1 20.37 0.01 . 1 . . . . . . . . 6634 4 6 . 4 2 1 1 HEC HAD1 H 1 17.04 0.01 . 2 . . . . . . . . 6634 4 7 . 4 2 1 1 HEC HAD2 H 1 16.87 0.01 . 2 . . . . . . . . 6634 4 8 . 4 2 1 1 HEC HBD1 H 1 0.06 0.01 . 2 . . . . . . . . 6634 4 9 . 4 2 1 1 HEC HBD2 H 1 -1.18 0.01 . 2 . . . . . . . . 6634 4 10 . 4 2 1 1 HEC HHA H 1 -0.54 0.01 . 1 . . . . . . . . 6634 4 11 . 4 2 1 1 HEC HAA1 H 1 -2.53 0.01 . 2 . . . . . . . . 6634 4 12 . 4 2 1 1 HEC HAA2 H 1 6.61 0.01 . 2 . . . . . . . . 6634 4 13 . 4 2 1 1 HEC HBA1 H 1 0.66 0.01 . 2 . . . . . . . . 6634 4 14 . 4 2 1 1 HEC HBA2 H 1 -3.69 0.01 . 2 . . . . . . . . 6634 4 15 . 4 2 1 1 HEC HMA H 1 -3.80 0.01 . 1 . . . . . . . . 6634 4 16 . 4 2 1 1 HEC HHB H 1 8.90 0.01 . 1 . . . . . . . . 6634 4 17 . 4 2 1 1 HEC HMB H 1 13.55 0.01 . 1 . . . . . . . . 6634 4 18 . 4 2 1 1 HEC HAB H 1 -0.78 0.01 . 1 . . . . . . . . 6634 4 19 . 4 2 1 1 HEC HBB H 1 -2.20 0.01 . 1 . . . . . . . . 6634 4 20 . 4 2 1 1 HEC HHC H 1 -2.35 0.01 . 1 . . . . . . . . 6634 4 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_5 _Assigned_chem_shift_list.Entry_ID 6634 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 6634 5 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 . 5 2 1 1 HEC HAC H 1 1.64 0.01 . 1 . . . . . . . . 6634 5 2 . 5 2 1 1 HEC HBC H 1 -0.55 0.01 . 1 . . . . . . . . 6634 5 3 . 5 2 1 1 HEC HMC H 1 9.93 0.01 . 1 . . . . . . . . 6634 5 4 . 5 2 1 1 HEC HHD H 1 -3.66 0.01 . 1 . . . . . . . . 6634 5 5 . 5 2 1 1 HEC HMD H 1 17.02 0.01 . 1 . . . . . . . . 6634 5 6 . 5 2 1 1 HEC HAD1 H 1 -3.45 0.01 . 2 . . . . . . . . 6634 5 7 . 5 2 1 1 HEC HAD2 H 1 -0.16 0.01 . 2 . . . . . . . . 6634 5 8 . 5 2 1 1 HEC HBD1 H 1 1.37 0.01 . 2 . . . . . . . . 6634 5 9 . 5 2 1 1 HEC HBD2 H 1 0.51 0.01 . 2 . . . . . . . . 6634 5 10 . 5 2 1 1 HEC HHA H 1 11.89 0.01 . 1 . . . . . . . . 6634 5 11 . 5 2 1 1 HEC HAA1 H 1 9.17 0.01 . 2 . . . . . . . . 6634 5 12 . 5 2 1 1 HEC HAA2 H 1 5.60 0.01 . 2 . . . . . . . . 6634 5 13 . 5 2 1 1 HEC HBA1 H 1 3.26 0.01 . 2 . . . . . . . . 6634 5 14 . 5 2 1 1 HEC HMA H 1 29.51 0.01 . 1 . . . . . . . . 6634 5 15 . 5 2 1 1 HEC HHB H 1 -0.27 0.01 . 1 . . . . . . . . 6634 5 16 . 5 2 1 1 HEC HMB H 1 17.95 0.01 . 1 . . . . . . . . 6634 5 17 . 5 2 1 1 HEC HAB H 1 1.54 0.01 . 1 . . . . . . . . 6634 5 18 . 5 2 1 1 HEC HBB H 1 0.94 0.01 . 1 . . . . . . . . 6634 5 19 . 5 2 1 1 HEC HHC H 1 12.50 0.01 . 1 . . . . . . . . 6634 5 stop_ save_