################################### # 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_csset1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csset1 _Assigned_chem_shift_list.Entry_ID 5597 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition1 _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 . . 2 $sample2 . 5597 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 VAL HA H 1 3.87 . . 1 . . . . 22 . . . 5597 1 2 . 1 1 1 1 VAL HB H 1 1.74 . . 1 . . . . 22 . . . 5597 1 3 . 1 1 1 1 VAL HG11 H 1 0.71 . . 1 . . . . 22 . . . 5597 1 4 . 1 1 1 1 VAL HG12 H 1 0.71 . . 1 . . . . 22 . . . 5597 1 5 . 1 1 1 1 VAL HG13 H 1 0.71 . . 1 . . . . 22 . . . 5597 1 6 . 1 1 1 1 VAL HG21 H 1 0.79 . . 1 . . . . 22 . . . 5597 1 7 . 1 1 1 1 VAL HG22 H 1 0.79 . . 1 . . . . 22 . . . 5597 1 8 . 1 1 1 1 VAL HG23 H 1 0.79 . . 1 . . . . 22 . . . 5597 1 9 . 1 1 2 2 ASP H H 1 8.49 . . 1 . . . . 23 . . . 5597 1 10 . 1 1 2 2 ASP N N 15 126.55 . . 1 . . . . 23 . . . 5597 1 11 . 1 1 2 2 ASP HA H 1 4.48 . . 1 . . . . 23 . . . 5597 1 12 . 1 1 2 2 ASP HB2 H 1 2.38 . . 1 . . . . 23 . . . 5597 1 13 . 1 1 2 2 ASP HB3 H 1 2.77 . . 1 . . . . 23 . . . 5597 1 14 . 1 1 3 3 ALA H H 1 8.28 . . 1 . . . . 24 . . . 5597 1 15 . 1 1 3 3 ALA N N 15 126.91 . . 1 . . . . 24 . . . 5597 1 16 . 1 1 3 3 ALA HA H 1 3.42 . . 1 . . . . 24 . . . 5597 1 17 . 1 1 3 3 ALA HB1 H 1 0.89 . . 1 . . . . 24 . . . 5597 1 18 . 1 1 3 3 ALA HB2 H 1 0.89 . . 1 . . . . 24 . . . 5597 1 19 . 1 1 3 3 ALA HB3 H 1 0.89 . . 1 . . . . 24 . . . 5597 1 20 . 1 1 4 4 GLU H H 1 7.59 . . 1 . . . . 25 . . . 5597 1 21 . 1 1 4 4 GLU N N 15 115.03 . . 1 . . . . 25 . . . 5597 1 22 . 1 1 4 4 GLU HA H 1 2.60 . . 1 . . . . 25 . . . 5597 1 23 . 1 1 4 4 GLU HB2 H 1 1.55 . . 1 . . . . 25 . . . 5597 1 24 . 1 1 4 4 GLU HB3 H 1 1.71 . . 1 . . . . 25 . . . 5597 1 25 . 1 1 4 4 GLU HG2 H 1 1.89 . . 1 . . . . 25 . . . 5597 1 26 . 1 1 4 4 GLU HG3 H 1 1.96 . . 1 . . . . 25 . . . 5597 1 27 . 1 1 5 5 ALA H H 1 7.06 . . 1 . . . . 26 . . . 5597 1 28 . 1 1 5 5 ALA N N 15 120.43 . . 1 . . . . 26 . . . 5597 1 29 . 1 1 5 5 ALA HA H 1 3.91 . . 1 . . . . 26 . . . 5597 1 30 . 1 1 5 5 ALA HB1 H 1 1.28 . . 1 . . . . 26 . . . 5597 1 31 . 1 1 5 5 ALA HB2 H 1 1.28 . . 1 . . . . 26 . . . 5597 1 32 . 1 1 5 5 ALA HB3 H 1 1.28 . . 1 . . . . 26 . . . 5597 1 33 . 1 1 6 6 VAL H H 1 7.55 . . 1 . . . . 27 . . . 5597 1 34 . 1 1 6 6 VAL N N 15 118.87 . . 1 . . . . 27 . . . 5597 1 35 . 1 1 6 6 VAL HA H 1 3.57 . . 1 . . . . 27 . . . 5597 1 36 . 1 1 6 6 VAL HB H 1 1.96 . . 1 . . . . 27 . . . 5597 1 37 . 1 1 6 6 VAL HG11 H 1 0.79 . . 1 . . . . 27 . . . 5597 1 38 . 1 1 6 6 VAL HG12 H 1 0.79 . . 1 . . . . 27 . . . 5597 1 39 . 1 1 6 6 VAL HG13 H 1 0.79 . . 1 . . . . 27 . . . 5597 1 40 . 1 1 6 6 VAL HG21 H 1 0.86 . . 1 . . . . 27 . . . 5597 1 41 . 1 1 6 6 VAL HG22 H 1 0.86 . . 1 . . . . 27 . . . 5597 1 42 . 1 1 6 6 VAL HG23 H 1 0.86 . . 1 . . . . 27 . . . 5597 1 43 . 1 1 7 7 VAL H H 1 8.09 . . 1 . . . . 28 . . . 5597 1 44 . 1 1 7 7 VAL N N 15 120.55 . . 1 . . . . 28 . . . 5597 1 45 . 1 1 7 7 VAL HA H 1 4.01 . . 1 . . . . 28 . . . 5597 1 46 . 1 1 7 7 VAL HB H 1 1.88 . . 1 . . . . 28 . . . 5597 1 47 . 1 1 7 7 VAL HG11 H 1 0.76 . . 1 . . . . 28 . . . 5597 1 48 . 1 1 7 7 VAL HG12 H 1 0.76 . . 1 . . . . 28 . . . 5597 1 49 . 1 1 7 7 VAL HG13 H 1 0.76 . . 1 . . . . 28 . . . 5597 1 50 . 1 1 7 7 VAL HG21 H 1 1.02 . . 1 . . . . 28 . . . 5597 1 51 . 1 1 7 7 VAL HG22 H 1 1.02 . . 1 . . . . 28 . . . 5597 1 52 . 1 1 7 7 VAL HG23 H 1 1.02 . . 1 . . . . 28 . . . 5597 1 53 . 1 1 8 8 GLN H H 1 7.83 . . 1 . . . . 29 . . . 5597 1 54 . 1 1 8 8 GLN N N 15 117.07 . . 1 . . . . 29 . . . 5597 1 55 . 1 1 8 8 GLN HA H 1 3.86 . . 1 . . . . 29 . . . 5597 1 56 . 1 1 8 8 GLN HB2 H 1 2.02 . . 1 . . . . 29 . . . 5597 1 57 . 1 1 8 8 GLN HB3 H 1 2.07 . . 1 . . . . 29 . . . 5597 1 58 . 1 1 8 8 GLN HG2 H 1 2.34 . . 1 . . . . 29 . . . 5597 1 59 . 1 1 8 8 GLN HG3 H 1 2.38 . . 1 . . . . 29 . . . 5597 1 60 . 1 1 8 8 GLN NE2 N 15 111.91 . . 1 . . . . 29 . . . 5597 1 61 . 1 1 8 8 GLN HE21 H 1 6.83 . . 1 . . . . 29 . . . 5597 1 62 . 1 1 8 8 GLN HE22 H 1 7.42 . . 1 . . . . 29 . . . 5597 1 63 . 1 1 9 9 GLN H H 1 7.64 . . 1 . . . . 30 . . . 5597 1 64 . 1 1 9 9 GLN N N 15 115.63 . . 1 . . . . 30 . . . 5597 1 65 . 1 1 9 9 GLN HA H 1 4.21 . . 1 . . . . 30 . . . 5597 1 66 . 1 1 9 9 GLN HB2 H 1 2.16 . . 1 . . . . 30 . . . 5597 1 67 . 1 1 9 9 GLN HB3 H 1 2.18 . . 1 . . . . 30 . . . 5597 1 68 . 1 1 9 9 GLN HG2 H 1 2.33 . . 1 . . . . 30 . . . 5597 1 69 . 1 1 9 9 GLN HG3 H 1 2.49 . . 1 . . . . 30 . . . 5597 1 70 . 1 1 9 9 GLN NE2 N 15 110.95 . . 1 . . . . 30 . . . 5597 1 71 . 1 1 9 9 GLN HE21 H 1 6.77 . . 1 . . . . 30 . . . 5597 1 72 . 1 1 9 9 GLN HE22 H 1 7.40 . . 1 . . . . 30 . . . 5597 1 73 . 1 1 10 10 LYS H H 1 8.76 . . 1 . . . . 31 . . . 5597 1 74 . 1 1 10 10 LYS N N 15 113.83 . . 1 . . . . 31 . . . 5597 1 75 . 1 1 10 10 LYS HA H 1 4.86 . . 1 . . . . 31 . . . 5597 1 76 . 1 1 10 10 LYS HB2 H 1 2.17 . . 1 . . . . 31 . . . 5597 1 77 . 1 1 10 10 LYS HB3 H 1 2.26 . . 1 . . . . 31 . . . 5597 1 78 . 1 1 10 10 LYS HG2 H 1 1.51 . . 1 . . . . 31 . . . 5597 1 79 . 1 1 10 10 LYS HG3 H 1 1.55 . . 1 . . . . 31 . . . 5597 1 80 . 1 1 10 10 LYS HD2 H 1 1.64 . . 1 . . . . 31 . . . 5597 1 81 . 1 1 10 10 LYS HD3 H 1 1.80 . . 1 . . . . 31 . . . 5597 1 82 . 1 1 10 10 LYS HE2 H 1 3.06 . . 1 . . . . 31 . . . 5597 1 83 . 1 1 11 11 CYS H H 1 8.77 . . 1 . . . . 32 . . . 5597 1 84 . 1 1 11 11 CYS N N 15 114.98 . . 1 . . . . 32 . . . 5597 1 85 . 1 1 11 11 CYS HA H 1 6.04 . . 1 . . . . 32 . . . 5597 1 86 . 1 1 11 11 CYS HB2 H 1 2.45 . . 1 . . . . 32 . . . 5597 1 87 . 1 1 11 11 CYS HB3 H 1 2.58 . . 1 . . . . 32 . . . 5597 1 88 . 1 1 12 12 ILE H H 1 6.96 . . 1 . . . . 33 . . . 5597 1 89 . 1 1 12 12 ILE N N 15 110.47 . . 1 . . . . 33 . . . 5597 1 90 . 1 1 12 12 ILE HA H 1 3.20 . . 1 . . . . 33 . . . 5597 1 91 . 1 1 12 12 ILE HB H 1 1.29 . . 1 . . . . 33 . . . 5597 1 92 . 1 1 12 12 ILE CG2 C 13 0.79 . . 1 . . . . 33 . . . 5597 1 93 . 1 1 12 12 ILE HG12 H 1 1.04 . . 1 . . . . 33 . . . 5597 1 94 . 1 1 12 12 ILE HD11 H 1 0.15 . . 1 . . . . 33 . . . 5597 1 95 . 1 1 12 12 ILE HD12 H 1 0.15 . . 1 . . . . 33 . . . 5597 1 96 . 1 1 12 12 ILE HD13 H 1 0.15 . . 1 . . . . 33 . . . 5597 1 97 . 1 1 13 13 SER H H 1 8.52 . . 1 . . . . 34 . . . 5597 1 98 . 1 1 13 13 SER N N 15 119.35 . . 1 . . . . 34 . . . 5597 1 99 . 1 1 13 13 SER HA H 1 3.87 . . 1 . . . . 34 . . . 5597 1 100 . 1 1 13 13 SER HB2 H 1 3.83 . . 1 . . . . 34 . . . 5597 1 101 . 1 1 13 13 SER HB3 H 1 3.90 . . 1 . . . . 34 . . . 5597 1 102 . 1 1 14 14 CYS H H 1 6.10 . . 1 . . . . 35 . . . 5597 1 103 . 1 1 14 14 CYS N N 15 114.67 . . 1 . . . . 35 . . . 5597 1 104 . 1 1 14 14 CYS HA H 1 4.37 . . 1 . . . . 35 . . . 5597 1 105 . 1 1 14 14 CYS HB2 H 1 2.06 . . 1 . . . . 35 . . . 5597 1 106 . 1 1 14 14 CYS HB3 H 1 0.74 . . 1 . . . . 35 . . . 5597 1 107 . 1 1 15 15 HIS H H 1 6.12 . . 1 . . . . 36 . . . 5597 1 108 . 1 1 15 15 HIS N N 15 112.87 . . 1 . . . . 36 . . . 5597 1 109 . 1 1 15 15 HIS HA H 1 2.58 . . 1 . . . . 36 . . . 5597 1 110 . 1 1 15 15 HIS HB2 H 1 1.30 . . 1 . . . . 36 . . . 5597 1 111 . 1 1 15 15 HIS HB3 H 1 0.87 . . 1 . . . . 36 . . . 5597 1 112 . 1 1 15 15 HIS ND1 N 15 164.58 . . 1 . . . . 36 . . . 5597 1 113 . 1 1 15 15 HIS HD1 H 1 9.56 . . 1 . . . . 36 . . . 5597 1 114 . 1 1 15 15 HIS HD2 H 1 0.47 . . 1 . . . . 36 . . . 5597 1 115 . 1 1 15 15 HIS HE1 H 1 0.50 . . 1 . . . . 36 . . . 5597 1 116 . 1 1 16 16 GLY H H 1 7.08 . . 1 . . . . 37 . . . 5597 1 117 . 1 1 16 16 GLY N N 15 106.75 . . 1 . . . . 37 . . . 5597 1 118 . 1 1 16 16 GLY HA2 H 1 3.20 . . 1 . . . . 37 . . . 5597 1 119 . 1 1 16 16 GLY HA3 H 1 3.92 . . 1 . . . . 37 . . . 5597 1 120 . 1 1 17 17 GLY H H 1 8.31 . . 1 . . . . 38 . . . 5597 1 121 . 1 1 17 17 GLY N N 15 108.07 . . 1 . . . . 38 . . . 5597 1 122 . 1 1 17 17 GLY HA2 H 1 3.44 . . 1 . . . . 38 . . . 5597 1 123 . 1 1 17 17 GLY HA3 H 1 3.67 . . 1 . . . . 38 . . . 5597 1 124 . 1 1 18 18 ASP H H 1 7.42 . . 1 . . . . 39 . . . 5597 1 125 . 1 1 18 18 ASP N N 15 115.87 . . 1 . . . . 39 . . . 5597 1 126 . 1 1 18 18 ASP HA H 1 4.46 . . 1 . . . . 39 . . . 5597 1 127 . 1 1 18 18 ASP HB2 H 1 2.36 . . 1 . . . . 39 . . . 5597 1 128 . 1 1 18 18 ASP HB3 H 1 2.78 . . 1 . . . . 39 . . . 5597 1 129 . 1 1 19 19 LEU H H 1 7.46 . . 1 . . . . 40 . . . 5597 1 130 . 1 1 19 19 LEU N N 15 109.03 . . 1 . . . . 40 . . . 5597 1 131 . 1 1 19 19 LEU HA H 1 3.15 . . 1 . . . . 40 . . . 5597 1 132 . 1 1 19 19 LEU HB2 H 1 1.01 . . 1 . . . . 40 . . . 5597 1 133 . 1 1 19 19 LEU HB3 H 1 1.07 . . 1 . . . . 40 . . . 5597 1 134 . 1 1 19 19 LEU HD11 H 1 0.15 . . 1 . . . . 40 . . . 5597 1 135 . 1 1 19 19 LEU HD12 H 1 0.15 . . 1 . . . . 40 . . . 5597 1 136 . 1 1 19 19 LEU HD13 H 1 0.15 . . 1 . . . . 40 . . . 5597 1 137 . 1 1 19 19 LEU HD21 H 1 0.62 . . 1 . . . . 40 . . . 5597 1 138 . 1 1 19 19 LEU HD22 H 1 0.62 . . 1 . . . . 40 . . . 5597 1 139 . 1 1 19 19 LEU HD23 H 1 0.62 . . 1 . . . . 40 . . . 5597 1 140 . 1 1 19 19 LEU HG H 1 1.79 . . 1 . . . . 40 . . . 5597 1 141 . 1 1 20 20 THR H H 1 7.39 . . 1 . . . . 41 . . . 5597 1 142 . 1 1 20 20 THR N N 15 105.67 . . 1 . . . . 41 . . . 5597 1 143 . 1 1 20 20 THR HA H 1 3.95 . . 1 . . . . 41 . . . 5597 1 144 . 1 1 20 20 THR HB H 1 4.25 . . 1 . . . . 41 . . . 5597 1 145 . 1 1 20 20 THR HG21 H 1 0.81 . . 1 . . . . 41 . . . 5597 1 146 . 1 1 20 20 THR HG22 H 1 0.81 . . 1 . . . . 41 . . . 5597 1 147 . 1 1 20 20 THR HG23 H 1 0.81 . . 1 . . . . 41 . . . 5597 1 148 . 1 1 21 21 GLY H H 1 7.61 . . 1 . . . . 42 . . . 5597 1 149 . 1 1 21 21 GLY N N 15 111.31 . . 1 . . . . 42 . . . 5597 1 150 . 1 1 21 21 GLY HA2 H 1 2.60 . . 1 . . . . 42 . . . 5597 1 151 . 1 1 21 21 GLY HA3 H 1 3.98 . . 1 . . . . 42 . . . 5597 1 152 . 1 1 22 22 ALA H H 1 7.48 . . 1 . . . . 43 . . . 5597 1 153 . 1 1 22 22 ALA N N 15 125.59 . . 1 . . . . 43 . . . 5597 1 154 . 1 1 22 22 ALA HA H 1 3.98 . . 1 . . . . 43 . . . 5597 1 155 . 1 1 22 22 ALA HB1 H 1 0.82 . . 1 . . . . 43 . . . 5597 1 156 . 1 1 22 22 ALA HB2 H 1 0.82 . . 1 . . . . 43 . . . 5597 1 157 . 1 1 22 22 ALA HB3 H 1 0.82 . . 1 . . . . 43 . . . 5597 1 158 . 1 1 23 23 SER H H 1 7.76 . . 1 . . . . 44 . . . 5597 1 159 . 1 1 23 23 SER N N 15 118.63 . . 1 . . . . 44 . . . 5597 1 160 . 1 1 23 23 SER HA H 1 4.08 . . 1 . . . . 44 . . . 5597 1 161 . 1 1 23 23 SER HB2 H 1 3.78 . . 1 . . . . 44 . . . 5597 1 162 . 1 1 23 23 SER HB3 H 1 3.91 . . 1 . . . . 44 . . . 5597 1 163 . 1 1 24 24 ALA H H 1 7.30 . . 1 . . . . 45 . . . 5597 1 164 . 1 1 24 24 ALA N N 15 125.11 . . 1 . . . . 45 . . . 5597 1 165 . 1 1 24 24 ALA HA H 1 4.17 . . 1 . . . . 45 . . . 5597 1 166 . 1 1 24 24 ALA HB1 H 1 -1.64 . . 1 . . . . 45 . . . 5597 1 167 . 1 1 24 24 ALA HB2 H 1 -1.64 . . 1 . . . . 45 . . . 5597 1 168 . 1 1 24 24 ALA HB3 H 1 -1.64 . . 1 . . . . 45 . . . 5597 1 169 . 1 1 25 25 PRO HA H 1 3.91 . . 1 . . . . 46 . . . 5597 1 170 . 1 1 25 25 PRO HB2 H 1 2.12 . . 1 . . . . 46 . . . 5597 1 171 . 1 1 25 25 PRO HB3 H 1 2.17 . . 1 . . . . 46 . . . 5597 1 172 . 1 1 25 25 PRO HG2 H 1 1.48 . . 1 . . . . 46 . . . 5597 1 173 . 1 1 25 25 PRO HG3 H 1 1.786 . . 1 . . . . 46 . . . 5597 1 174 . 1 1 25 25 PRO HD2 H 1 2.41 . . 1 . . . . 46 . . . 5597 1 175 . 1 1 25 25 PRO HD3 H 1 3.49 . . 1 . . . . 46 . . . 5597 1 176 . 1 1 26 26 ALA H H 1 7.92 . . 1 . . . . 47 . . . 5597 1 177 . 1 1 26 26 ALA N N 15 120.31 . . 1 . . . . 47 . . . 5597 1 178 . 1 1 26 26 ALA HA H 1 3.37 . . 1 . . . . 47 . . . 5597 1 179 . 1 1 26 26 ALA HB1 H 1 1.10 . . 1 . . . . 47 . . . 5597 1 180 . 1 1 26 26 ALA HB2 H 1 1.10 . . 1 . . . . 47 . . . 5597 1 181 . 1 1 26 26 ALA HB3 H 1 1.10 . . 1 . . . . 47 . . . 5597 1 182 . 1 1 27 27 ILE H H 1 7.77 . . 1 . . . . 48 . . . 5597 1 183 . 1 1 27 27 ILE N N 15 112.15 . . 1 . . . . 48 . . . 5597 1 184 . 1 1 27 27 ILE HA H 1 4.17 . . 1 . . . . 48 . . . 5597 1 185 . 1 1 27 27 ILE HB H 1 1.82 . . 1 . . . . 48 . . . 5597 1 186 . 1 1 27 27 ILE HG21 H 1 -0.84 . . 1 . . . . 48 . . . 5597 1 187 . 1 1 27 27 ILE HG22 H 1 -0.84 . . 1 . . . . 48 . . . 5597 1 188 . 1 1 27 27 ILE HG23 H 1 -0.84 . . 1 . . . . 48 . . . 5597 1 189 . 1 1 27 27 ILE HG12 H 1 -0.95 . . 1 . . . . 48 . . . 5597 1 190 . 1 1 27 27 ILE HG13 H 1 -1.37 . . 1 . . . . 48 . . . 5597 1 191 . 1 1 27 27 ILE HD11 H 1 0.41 . . 1 . . . . 48 . . . 5597 1 192 . 1 1 27 27 ILE HD12 H 1 0.41 . . 1 . . . . 48 . . . 5597 1 193 . 1 1 27 27 ILE HD13 H 1 0.41 . . 1 . . . . 48 . . . 5597 1 194 . 1 1 28 28 ASP H H 1 8.25 . . 1 . . . . 49 . . . 5597 1 195 . 1 1 28 28 ASP N N 15 119.98 . . 1 . . . . 49 . . . 5597 1 196 . 1 1 28 28 ASP HA H 1 3.60 . . 1 . . . . 49 . . . 5597 1 197 . 1 1 28 28 ASP HB2 H 1 2.13 . . 1 . . . . 49 . . . 5597 1 198 . 1 1 28 28 ASP HB3 H 1 2.31 . . 1 . . . . 49 . . . 5597 1 199 . 1 1 29 29 LYS H H 1 7.72 . . 1 . . . . 50 . . . 5597 1 200 . 1 1 29 29 LYS N N 15 117.43 . . 1 . . . . 50 . . . 5597 1 201 . 1 1 29 29 LYS HA H 1 4.22 . . 1 . . . . 50 . . . 5597 1 202 . 1 1 29 29 LYS HB2 H 1 1.17 . . 1 . . . . 50 . . . 5597 1 203 . 1 1 29 29 LYS HB3 H 1 1.69 . . 1 . . . . 50 . . . 5597 1 204 . 1 1 29 29 LYS HG2 H 1 0.86 . . 1 . . . . 50 . . . 5597 1 205 . 1 1 29 29 LYS HG3 H 1 0.98 . . 1 . . . . 50 . . . 5597 1 206 . 1 1 29 29 LYS HD2 H 1 1.26 . . 1 . . . . 50 . . . 5597 1 207 . 1 1 29 29 LYS HD3 H 1 1.42 . . 1 . . . . 50 . . . 5597 1 208 . 1 1 29 29 LYS HE2 H 1 2.72 . . 1 . . . . 50 . . . 5597 1 209 . 1 1 30 30 ALA H H 1 7.13 . . 1 . . . . 51 . . . 5597 1 210 . 1 1 30 30 ALA N N 15 121.03 . . 1 . . . . 51 . . . 5597 1 211 . 1 1 30 30 ALA HA H 1 4.24 . . 1 . . . . 51 . . . 5597 1 212 . 1 1 30 30 ALA HB1 H 1 1.55 . . 1 . . . . 51 . . . 5597 1 213 . 1 1 30 30 ALA HB2 H 1 1.55 . . 1 . . . . 51 . . . 5597 1 214 . 1 1 30 30 ALA HB3 H 1 1.55 . . 1 . . . . 51 . . . 5597 1 215 . 1 1 31 31 GLY H H 1 8.29 . . 1 . . . . 52 . . . 5597 1 216 . 1 1 31 31 GLY N N 15 103.99 . . 1 . . . . 52 . . . 5597 1 217 . 1 1 31 31 GLY HA2 H 1 3.67 . . 1 . . . . 52 . . . 5597 1 218 . 1 1 31 31 GLY HA3 H 1 4.37 . . 1 . . . . 52 . . . 5597 1 219 . 1 1 32 32 ALA H H 1 7.97 . . 1 . . . . 53 . . . 5597 1 220 . 1 1 32 32 ALA N N 15 120.67 . . 1 . . . . 53 . . . 5597 1 221 . 1 1 32 32 ALA HA H 1 4.16 . . 1 . . . . 53 . . . 5597 1 222 . 1 1 32 32 ALA HB1 H 1 1.40 . . 1 . . . . 53 . . . 5597 1 223 . 1 1 32 32 ALA HB2 H 1 1.40 . . 1 . . . . 53 . . . 5597 1 224 . 1 1 32 32 ALA HB3 H 1 1.40 . . 1 . . . . 53 . . . 5597 1 225 . 1 1 33 33 ASN H H 1 7.49 . . 1 . . . . 54 . . . 5597 1 226 . 1 1 33 33 ASN N N 15 113.35 . . 1 . . . . 54 . . . 5597 1 227 . 1 1 33 33 ASN HA H 1 4.59 . . 1 . . . . 54 . . . 5597 1 228 . 1 1 33 33 ASN HB2 H 1 2.21 . . 1 . . . . 54 . . . 5597 1 229 . 1 1 33 33 ASN HB3 H 1 2.34 . . 1 . . . . 54 . . . 5597 1 230 . 1 1 33 33 ASN ND2 N 15 113.59 . . 1 . . . . 54 . . . 5597 1 231 . 1 1 33 33 ASN HD21 H 1 6.74 . . 1 . . . . 54 . . . 5597 1 232 . 1 1 33 33 ASN HD22 H 1 7.25 . . 1 . . . . 54 . . . 5597 1 233 . 1 1 34 34 TYR H H 1 8.07 . . 1 . . . . 55 . . . 5597 1 234 . 1 1 34 34 TYR N N 15 118.27 . . 1 . . . . 55 . . . 5597 1 235 . 1 1 34 34 TYR HA H 1 5.02 . . 1 . . . . 55 . . . 5597 1 236 . 1 1 34 34 TYR HB2 H 1 2.58 . . 1 . . . . 55 . . . 5597 1 237 . 1 1 34 34 TYR HB3 H 1 3.32 . . 1 . . . . 55 . . . 5597 1 238 . 1 1 34 34 TYR HD1 H 1 7.29 . . 1 . . . . 55 . . . 5597 1 239 . 1 1 34 34 TYR HE2 H 1 6.97 . . 1 . . . . 55 . . . 5597 1 240 . 1 1 35 35 SER H H 1 9.11 . . 1 . . . . 56 . . . 5597 1 241 . 1 1 35 35 SER N N 15 114.91 . . 1 . . . . 56 . . . 5597 1 242 . 1 1 35 35 SER HA H 1 4.56 . . 1 . . . . 56 . . . 5597 1 243 . 1 1 35 35 SER HB2 H 1 3.96 . . 1 . . . . 56 . . . 5597 1 244 . 1 1 35 35 SER HB3 H 1 4.35 . . 1 . . . . 56 . . . 5597 1 245 . 1 1 36 36 GLU H H 1 9.02 . . 1 . . . . 57 . . . 5597 1 246 . 1 1 36 36 GLU N N 15 121.63 . . 1 . . . . 57 . . . 5597 1 247 . 1 1 36 36 GLU HA H 1 3.67 . . 1 . . . . 57 . . . 5597 1 248 . 1 1 36 36 GLU HB2 H 1 1.85 . . 1 . . . . 57 . . . 5597 1 249 . 1 1 36 36 GLU HB3 H 1 1.99 . . 1 . . . . 57 . . . 5597 1 250 . 1 1 36 36 GLU HG2 H 1 1.89 . . 1 . . . . 57 . . . 5597 1 251 . 1 1 37 37 GLU H H 1 8.68 . . 1 . . . . 58 . . . 5597 1 252 . 1 1 37 37 GLU N N 15 116.23 . . 1 . . . . 58 . . . 5597 1 253 . 1 1 37 37 GLU HA H 1 3.81 . . 1 . . . . 58 . . . 5597 1 254 . 1 1 37 37 GLU HB2 H 1 1.83 . . 1 . . . . 58 . . . 5597 1 255 . 1 1 37 37 GLU HB3 H 1 1.91 . . 1 . . . . 58 . . . 5597 1 256 . 1 1 37 37 GLU HG2 H 1 2.19 . . 1 . . . . 58 . . . 5597 1 257 . 1 1 37 37 GLU HG3 H 1 2.25 . . 1 . . . . 58 . . . 5597 1 258 . 1 1 38 38 GLU H H 1 7.71 . . 1 . . . . 59 . . . 5597 1 259 . 1 1 38 38 GLU N N 15 120.07 . . 1 . . . . 59 . . . 5597 1 260 . 1 1 38 38 GLU HA H 1 3.94 . . 1 . . . . 59 . . . 5597 1 261 . 1 1 38 38 GLU HB2 H 1 2.04 . . 1 . . . . 59 . . . 5597 1 262 . 1 1 38 38 GLU HB3 H 1 2.62 . . 1 . . . . 59 . . . 5597 1 263 . 1 1 38 38 GLU HG2 H 1 2.30 . . 1 . . . . 59 . . . 5597 1 264 . 1 1 38 38 GLU HG3 H 1 2.35 . . 1 . . . . 59 . . . 5597 1 265 . 1 1 39 39 ILE H H 1 8.37 . . 1 . . . . 60 . . . 5597 1 266 . 1 1 39 39 ILE N N 15 119.71 . . 1 . . . . 60 . . . 5597 1 267 . 1 1 39 39 ILE HA H 1 3.36 . . 1 . . . . 60 . . . 5597 1 268 . 1 1 39 39 ILE HB H 1 1.91 . . 1 . . . . 60 . . . 5597 1 269 . 1 1 39 39 ILE HG21 H 1 0.76 . . 1 . . . . 60 . . . 5597 1 270 . 1 1 39 39 ILE HG22 H 1 0.76 . . 1 . . . . 60 . . . 5597 1 271 . 1 1 39 39 ILE HG23 H 1 0.76 . . 1 . . . . 60 . . . 5597 1 272 . 1 1 39 39 ILE HG12 H 1 1.18 . . 1 . . . . 60 . . . 5597 1 273 . 1 1 39 39 ILE HD11 H 1 0.68 . . 1 . . . . 60 . . . 5597 1 274 . 1 1 39 39 ILE HD12 H 1 0.68 . . 1 . . . . 60 . . . 5597 1 275 . 1 1 39 39 ILE HD13 H 1 0.68 . . 1 . . . . 60 . . . 5597 1 276 . 1 1 40 40 LEU H H 1 8.38 . . 1 . . . . 61 . . . 5597 1 277 . 1 1 40 40 LEU N N 15 119.71 . . 1 . . . . 61 . . . 5597 1 278 . 1 1 40 40 LEU HA H 1 3.69 . . 1 . . . . 61 . . . 5597 1 279 . 1 1 40 40 LEU HB2 H 1 1.19 . . 1 . . . . 61 . . . 5597 1 280 . 1 1 40 40 LEU HB3 H 1 1.84 . . 1 . . . . 61 . . . 5597 1 281 . 1 1 40 40 LEU HD11 H 1 0.64 . . 1 . . . . 61 . . . 5597 1 282 . 1 1 40 40 LEU HD12 H 1 0.64 . . 1 . . . . 61 . . . 5597 1 283 . 1 1 40 40 LEU HD13 H 1 0.64 . . 1 . . . . 61 . . . 5597 1 284 . 1 1 40 40 LEU HD21 H 1 0.80 . . 1 . . . . 61 . . . 5597 1 285 . 1 1 40 40 LEU HD22 H 1 0.80 . . 1 . . . . 61 . . . 5597 1 286 . 1 1 40 40 LEU HD23 H 1 0.80 . . 1 . . . . 61 . . . 5597 1 287 . 1 1 40 40 LEU HG H 1 1.40 . . 1 . . . . 61 . . . 5597 1 288 . 1 1 41 41 ASP H H 1 7.41 . . 1 . . . . 62 . . . 5597 1 289 . 1 1 41 41 ASP N N 15 116.59 . . 1 . . . . 62 . . . 5597 1 290 . 1 1 41 41 ASP HA H 1 4.01 . . 1 . . . . 62 . . . 5597 1 291 . 1 1 41 41 ASP HB2 H 1 2.50 . . 1 . . . . 62 . . . 5597 1 292 . 1 1 41 41 ASP HB3 H 1 2.54 . . 1 . . . . 62 . . . 5597 1 293 . 1 1 42 42 ILE H H 1 7.24 . . 1 . . . . 63 . . . 5597 1 294 . 1 1 42 42 ILE N N 15 120.43 . . 1 . . . . 63 . . . 5597 1 295 . 1 1 42 42 ILE HA H 1 2.54 . . 1 . . . . 63 . . . 5597 1 296 . 1 1 42 42 ILE HB H 1 1.26 . . 1 . . . . 63 . . . 5597 1 297 . 1 1 42 42 ILE HG21 H 1 -1.22 . . 1 . . . . 63 . . . 5597 1 298 . 1 1 42 42 ILE HG22 H 1 -1.22 . . 1 . . . . 63 . . . 5597 1 299 . 1 1 42 42 ILE HG23 H 1 -1.22 . . 1 . . . . 63 . . . 5597 1 300 . 1 1 42 42 ILE HG12 H 1 0.25 . . 1 . . . . 63 . . . 5597 1 301 . 1 1 42 42 ILE HG13 H 1 1.31 . . 1 . . . . 63 . . . 5597 1 302 . 1 1 42 42 ILE HD11 H 1 0.15 . . 1 . . . . 63 . . . 5597 1 303 . 1 1 42 42 ILE HD12 H 1 0.15 . . 1 . . . . 63 . . . 5597 1 304 . 1 1 42 42 ILE HD13 H 1 0.15 . . 1 . . . . 63 . . . 5597 1 305 . 1 1 43 43 ILE H H 1 7.55 . . 1 . . . . 64 . . . 5597 1 306 . 1 1 43 43 ILE N N 15 116.23 . . 1 . . . . 64 . . . 5597 1 307 . 1 1 43 43 ILE HA H 1 2.25 . . 1 . . . . 64 . . . 5597 1 308 . 1 1 43 43 ILE HB H 1 1.47 . . 1 . . . . 64 . . . 5597 1 309 . 1 1 43 43 ILE HG21 H 1 0.48 . . 1 . . . . 64 . . . 5597 1 310 . 1 1 43 43 ILE HG22 H 1 0.48 . . 1 . . . . 64 . . . 5597 1 311 . 1 1 43 43 ILE HG23 H 1 0.48 . . 1 . . . . 64 . . . 5597 1 312 . 1 1 43 43 ILE HG12 H 1 0.38 . . 1 . . . . 64 . . . 5597 1 313 . 1 1 43 43 ILE HG13 H 1 1.74 . . 1 . . . . 64 . . . 5597 1 314 . 1 1 43 43 ILE HD11 H 1 0.93 . . 1 . . . . 64 . . . 5597 1 315 . 1 1 43 43 ILE HD12 H 1 0.93 . . 1 . . . . 64 . . . 5597 1 316 . 1 1 43 43 ILE HD13 H 1 0.93 . . 1 . . . . 64 . . . 5597 1 317 . 1 1 44 44 LEU H H 1 8.56 . . 1 . . . . 65 . . . 5597 1 318 . 1 1 44 44 LEU N N 15 115.63 . . 1 . . . . 65 . . . 5597 1 319 . 1 1 44 44 LEU HA H 1 3.70 . . 1 . . . . 65 . . . 5597 1 320 . 1 1 44 44 LEU HB2 H 1 1.02 . . 1 . . . . 65 . . . 5597 1 321 . 1 1 44 44 LEU HB3 H 1 1.49 . . 1 . . . . 65 . . . 5597 1 322 . 1 1 44 44 LEU HD11 H 1 0.49 . . 1 . . . . 65 . . . 5597 1 323 . 1 1 44 44 LEU HD12 H 1 0.49 . . 1 . . . . 65 . . . 5597 1 324 . 1 1 44 44 LEU HD13 H 1 0.49 . . 1 . . . . 65 . . . 5597 1 325 . 1 1 44 44 LEU HD21 H 1 1.58 . . 1 . . . . 65 . . . 5597 1 326 . 1 1 44 44 LEU HD22 H 1 1.58 . . 1 . . . . 65 . . . 5597 1 327 . 1 1 44 44 LEU HD23 H 1 1.58 . . 1 . . . . 65 . . . 5597 1 328 . 1 1 44 44 LEU HG H 1 0.65 . . 1 . . . . 65 . . . 5597 1 329 . 1 1 45 45 ASN H H 1 8.20 . . 1 . . . . 66 . . . 5597 1 330 . 1 1 45 45 ASN N N 15 112.51 . . 1 . . . . 66 . . . 5597 1 331 . 1 1 45 45 ASN HA H 1 4.46 . . 1 . . . . 66 . . . 5597 1 332 . 1 1 45 45 ASN HB2 H 1 2.39 . . 1 . . . . 66 . . . 5597 1 333 . 1 1 45 45 ASN HB3 H 1 2.46 . . 1 . . . . 66 . . . 5597 1 334 . 1 1 45 45 ASN ND2 N 15 115.99 . . 1 . . . . 66 . . . 5597 1 335 . 1 1 45 45 ASN HD21 H 1 6.76 . . 1 . . . . 66 . . . 5597 1 336 . 1 1 45 45 ASN HD22 H 1 7.50 . . 1 . . . . 66 . . . 5597 1 337 . 1 1 46 46 GLY H H 1 7.48 . . 1 . . . . 67 . . . 5597 1 338 . 1 1 46 46 GLY N N 15 111.91 . . 1 . . . . 67 . . . 5597 1 339 . 1 1 46 46 GLY HA2 H 1 2.06 . . 1 . . . . 67 . . . 5597 1 340 . 1 1 46 46 GLY HA3 H 1 3.21 . . 1 . . . . 67 . . . 5597 1 341 . 1 1 47 47 GLN H H 1 6.47 . . 1 . . . . 68 . . . 5597 1 342 . 1 1 47 47 GLN N N 15 114.55 . . 1 . . . . 68 . . . 5597 1 343 . 1 1 47 47 GLN HA H 1 3.73 . . 1 . . . . 68 . . . 5597 1 344 . 1 1 47 47 GLN HB2 H 1 0.88 . . 1 . . . . 68 . . . 5597 1 345 . 1 1 47 47 GLN HB3 H 1 1.61 . . 1 . . . . 68 . . . 5597 1 346 . 1 1 47 47 GLN HG2 H 1 1.82 . . 1 . . . . 68 . . . 5597 1 347 . 1 1 47 47 GLN HG3 H 1 1.90 . . 1 . . . . 68 . . . 5597 1 348 . 1 1 47 47 GLN NE2 N 15 110.80 . . 1 . . . . 68 . . . 5597 1 349 . 1 1 47 47 GLN HE21 H 1 6.88 . . 1 . . . . 68 . . . 5597 1 350 . 1 1 47 47 GLN HE22 H 1 8.55 . . 1 . . . . 68 . . . 5597 1 351 . 1 1 48 48 GLY H H 1 8.68 . . 1 . . . . 69 . . . 5597 1 352 . 1 1 48 48 GLY N N 15 115.15 . . 1 . . . . 69 . . . 5597 1 353 . 1 1 48 48 GLY HA2 H 1 3.44 . . 1 . . . . 69 . . . 5597 1 354 . 1 1 48 48 GLY HA3 H 1 3.74 . . 1 . . . . 69 . . . 5597 1 355 . 1 1 49 49 GLY H H 1 9.62 . . 1 . . . . 70 . . . 5597 1 356 . 1 1 49 49 GLY N N 15 114.79 . . 1 . . . . 70 . . . 5597 1 357 . 1 1 49 49 GLY HA2 H 1 3.85 . . 1 . . . . 70 . . . 5597 1 358 . 1 1 49 49 GLY HA3 H 1 3.98 . . 1 . . . . 70 . . . 5597 1 359 . 1 1 50 50 MET H H 1 8.10 . . 1 . . . . 71 . . . 5597 1 360 . 1 1 50 50 MET N N 15 125.23 . . 1 . . . . 71 . . . 5597 1 361 . 1 1 50 50 MET HA H 1 3.06 . . 1 . . . . 71 . . . 5597 1 362 . 1 1 50 50 MET HB2 H 1 -0.59 . . 1 . . . . 71 . . . 5597 1 363 . 1 1 50 50 MET HB3 H 1 -2.70 . . 1 . . . . 71 . . . 5597 1 364 . 1 1 50 50 MET HG2 H 1 -1.77 . . 1 . . . . 71 . . . 5597 1 365 . 1 1 50 50 MET HG3 H 1 3.55 . . 1 . . . . 71 . . . 5597 1 366 . 1 1 50 50 MET HE1 H 1 -3.18 . . 1 . . . . 71 . . . 5597 1 367 . 1 1 50 50 MET HE2 H 1 -3.18 . . 1 . . . . 71 . . . 5597 1 368 . 1 1 50 50 MET HE3 H 1 -3.18 . . 1 . . . . 71 . . . 5597 1 369 . 1 1 51 51 PRO HA H 1 3.74 . . 1 . . . . 72 . . . 5597 1 370 . 1 1 51 51 PRO HB2 H 1 1.85 . . 1 . . . . 72 . . . 5597 1 371 . 1 1 51 51 PRO HG2 H 1 1.26 . . 1 . . . . 72 . . . 5597 1 372 . 1 1 51 51 PRO HD2 H 1 7.67 . . 1 . . . . 72 . . . 5597 1 373 . 1 1 52 52 GLY H H 1 7.67 . . 1 . . . . 73 . . . 5597 1 374 . 1 1 52 52 GLY N N 15 103.40 . . 1 . . . . 73 . . . 5597 1 375 . 1 1 52 52 GLY HA2 H 1 2.66 . . 1 . . . . 73 . . . 5597 1 376 . 1 1 52 52 GLY HA3 H 1 3.06 . . 1 . . . . 73 . . . 5597 1 377 . 1 1 53 53 GLY H H 1 7.53 . . 1 . . . . 74 . . . 5597 1 378 . 1 1 53 53 GLY N N 15 106.03 . . 1 . . . . 74 . . . 5597 1 379 . 1 1 53 53 GLY HA2 H 1 3.37 . . 1 . . . . 74 . . . 5597 1 380 . 1 1 53 53 GLY HA3 H 1 3.56 . . 1 . . . . 74 . . . 5597 1 381 . 1 1 54 54 ILE H H 1 9.50 . . 1 . . . . 75 . . . 5597 1 382 . 1 1 54 54 ILE N N 15 124.15 . . 1 . . . . 75 . . . 5597 1 383 . 1 1 54 54 ILE HA H 1 3.37 . . 1 . . . . 75 . . . 5597 1 384 . 1 1 54 54 ILE HB H 1 1.63 . . 1 . . . . 75 . . . 5597 1 385 . 1 1 54 54 ILE HG21 H 1 1.30 . . 1 . . . . 75 . . . 5597 1 386 . 1 1 54 54 ILE HG22 H 1 1.30 . . 1 . . . . 75 . . . 5597 1 387 . 1 1 54 54 ILE HG23 H 1 1.30 . . 1 . . . . 75 . . . 5597 1 388 . 1 1 54 54 ILE HG12 H 1 0.79 . . 1 . . . . 75 . . . 5597 1 389 . 1 1 54 54 ILE HG13 H 1 0.88 . . 1 . . . . 75 . . . 5597 1 390 . 1 1 54 54 ILE HD11 H 1 0.40 . . 1 . . . . 75 . . . 5597 1 391 . 1 1 54 54 ILE HD12 H 1 0.40 . . 1 . . . . 75 . . . 5597 1 392 . 1 1 54 54 ILE HD13 H 1 0.40 . . 1 . . . . 75 . . . 5597 1 393 . 1 1 55 55 ALA H H 1 6.62 . . 1 . . . . 76 . . . 5597 1 394 . 1 1 55 55 ALA N N 15 113.95 . . 1 . . . . 76 . . . 5597 1 395 . 1 1 55 55 ALA HA H 1 4.42 . . 1 . . . . 76 . . . 5597 1 396 . 1 1 55 55 ALA HB1 H 1 0.89 . . 1 . . . . 76 . . . 5597 1 397 . 1 1 55 55 ALA HB2 H 1 0.89 . . 1 . . . . 76 . . . 5597 1 398 . 1 1 55 55 ALA HB3 H 1 0.89 . . 1 . . . . 76 . . . 5597 1 399 . 1 1 56 56 LYS H H 1 8.42 . . 1 . . . . 77 . . . 5597 1 400 . 1 1 56 56 LYS N N 15 114.79 . . 1 . . . . 77 . . . 5597 1 401 . 1 1 56 56 LYS HA H 1 4.32 . . 1 . . . . 77 . . . 5597 1 402 . 1 1 56 56 LYS HB2 H 1 1.43 . . 1 . . . . 77 . . . 5597 1 403 . 1 1 56 56 LYS HB3 H 1 1.65 . . 1 . . . . 77 . . . 5597 1 404 . 1 1 56 56 LYS HG2 H 1 1.40 . . 1 . . . . 77 . . . 5597 1 405 . 1 1 56 56 LYS HD2 H 1 1.13 . . 1 . . . . 77 . . . 5597 1 406 . 1 1 56 56 LYS HE2 H 1 2.81 . . 1 . . . . 77 . . . 5597 1 407 . 1 1 57 57 GLY H H 1 8.42 . . 1 . . . . 78 . . . 5597 1 408 . 1 1 57 57 GLY N N 15 107.59 . . 1 . . . . 78 . . . 5597 1 409 . 1 1 57 57 GLY HA2 H 1 3.64 . . 1 . . . . 78 . . . 5597 1 410 . 1 1 57 57 GLY HA3 H 1 3.74 . . 1 . . . . 78 . . . 5597 1 411 . 1 1 58 58 ALA H H 1 8.69 . . 1 . . . . 79 . . . 5597 1 412 . 1 1 58 58 ALA N N 15 127.15 . . 1 . . . . 79 . . . 5597 1 413 . 1 1 58 58 ALA HA H 1 4.04 . . 1 . . . . 79 . . . 5597 1 414 . 1 1 58 58 ALA HB1 H 1 1.35 . . 1 . . . . 79 . . . 5597 1 415 . 1 1 58 58 ALA HB2 H 1 1.35 . . 1 . . . . 79 . . . 5597 1 416 . 1 1 58 58 ALA HB3 H 1 1.35 . . 1 . . . . 79 . . . 5597 1 417 . 1 1 59 59 GLU H H 1 8.20 . . 1 . . . . 80 . . . 5597 1 418 . 1 1 59 59 GLU N N 15 117.91 . . 1 . . . . 80 . . . 5597 1 419 . 1 1 59 59 GLU HA H 1 3.89 . . 1 . . . . 80 . . . 5597 1 420 . 1 1 59 59 GLU HB2 H 1 2.04 . . 1 . . . . 80 . . . 5597 1 421 . 1 1 59 59 GLU HB3 H 1 2.28 . . 1 . . . . 80 . . . 5597 1 422 . 1 1 59 59 GLU HG2 H 1 2.40 . . 1 . . . . 80 . . . 5597 1 423 . 1 1 59 59 GLU HG3 H 1 2.46 . . 1 . . . . 80 . . . 5597 1 424 . 1 1 60 60 ALA H H 1 6.82 . . 1 . . . . 81 . . . 5597 1 425 . 1 1 60 60 ALA N N 15 120.19 . . 1 . . . . 81 . . . 5597 1 426 . 1 1 60 60 ALA HA H 1 3.52 . . 1 . . . . 81 . . . 5597 1 427 . 1 1 60 60 ALA HB1 H 1 0.95 . . 1 . . . . 81 . . . 5597 1 428 . 1 1 60 60 ALA HB2 H 1 0.95 . . 1 . . . . 81 . . . 5597 1 429 . 1 1 60 60 ALA HB3 H 1 0.95 . . 1 . . . . 81 . . . 5597 1 430 . 1 1 61 61 GLU H H 1 7.94 . . 1 . . . . 82 . . . 5597 1 431 . 1 1 61 61 GLU N N 15 114.91 . . 1 . . . . 82 . . . 5597 1 432 . 1 1 61 61 GLU HA H 1 3.73 . . 1 . . . . 82 . . . 5597 1 433 . 1 1 61 61 GLU HB2 H 1 1.91 . . 1 . . . . 82 . . . 5597 1 434 . 1 1 61 61 GLU HB3 H 1 1.95 . . 1 . . . . 82 . . . 5597 1 435 . 1 1 61 61 GLU HG2 H 1 2.11 . . 1 . . . . 82 . . . 5597 1 436 . 1 1 61 61 GLU HG3 H 1 2.28 . . 1 . . . . 82 . . . 5597 1 437 . 1 1 62 62 ALA H H 1 7.91 . . 1 . . . . 83 . . . 5597 1 438 . 1 1 62 62 ALA N N 15 120.67 . . 1 . . . . 83 . . . 5597 1 439 . 1 1 62 62 ALA HA H 1 4.19 . . 1 . . . . 83 . . . 5597 1 440 . 1 1 62 62 ALA HB1 H 1 1.44 . . 1 . . . . 83 . . . 5597 1 441 . 1 1 62 62 ALA HB2 H 1 1.44 . . 1 . . . . 83 . . . 5597 1 442 . 1 1 62 62 ALA HB3 H 1 1.44 . . 1 . . . . 83 . . . 5597 1 443 . 1 1 63 63 VAL H H 1 8.13 . . 1 . . . . 84 . . . 5597 1 444 . 1 1 63 63 VAL N N 15 119.23 . . 1 . . . . 84 . . . 5597 1 445 . 1 1 63 63 VAL HA H 1 3.61 . . 1 . . . . 84 . . . 5597 1 446 . 1 1 63 63 VAL HB H 1 2.13 . . 1 . . . . 84 . . . 5597 1 447 . 1 1 63 63 VAL HG11 H 1 1.10 . . 1 . . . . 84 . . . 5597 1 448 . 1 1 63 63 VAL HG12 H 1 1.10 . . 1 . . . . 84 . . . 5597 1 449 . 1 1 63 63 VAL HG13 H 1 1.10 . . 1 . . . . 84 . . . 5597 1 450 . 1 1 63 63 VAL HG21 H 1 1.21 . . 1 . . . . 84 . . . 5597 1 451 . 1 1 63 63 VAL HG22 H 1 1.21 . . 1 . . . . 84 . . . 5597 1 452 . 1 1 63 63 VAL HG23 H 1 1.21 . . 1 . . . . 84 . . . 5597 1 453 . 1 1 64 64 ALA H H 1 8.60 . . 1 . . . . 85 . . . 5597 1 454 . 1 1 64 64 ALA N N 15 121.75 . . 1 . . . . 85 . . . 5597 1 455 . 1 1 64 64 ALA HA H 1 4.08 . . 1 . . . . 85 . . . 5597 1 456 . 1 1 64 64 ALA HB1 H 1 1.49 . . 1 . . . . 85 . . . 5597 1 457 . 1 1 64 64 ALA HB2 H 1 1.49 . . 1 . . . . 85 . . . 5597 1 458 . 1 1 64 64 ALA HB3 H 1 1.49 . . 1 . . . . 85 . . . 5597 1 459 . 1 1 65 65 ALA H H 1 7.69 . . 1 . . . . 86 . . . 5597 1 460 . 1 1 65 65 ALA N N 15 117.31 . . 1 . . . . 86 . . . 5597 1 461 . 1 1 65 65 ALA HA H 1 3.86 . . 1 . . . . 86 . . . 5597 1 462 . 1 1 65 65 ALA HB1 H 1 1.44 . . 1 . . . . 86 . . . 5597 1 463 . 1 1 65 65 ALA HB2 H 1 1.44 . . 1 . . . . 86 . . . 5597 1 464 . 1 1 65 65 ALA HB3 H 1 1.44 . . 1 . . . . 86 . . . 5597 1 465 . 1 1 66 66 TRP H H 1 7.81 . . 1 . . . . 87 . . . 5597 1 466 . 1 1 66 66 TRP N N 15 119.23 . . 1 . . . . 87 . . . 5597 1 467 . 1 1 66 66 TRP HA H 1 4.18 . . 1 . . . . 87 . . . 5597 1 468 . 1 1 66 66 TRP HB2 H 1 3.15 . . 1 . . . . 87 . . . 5597 1 469 . 1 1 66 66 TRP HB3 H 1 3.38 . . 1 . . . . 87 . . . 5597 1 470 . 1 1 66 66 TRP HD1 H 1 7.33 . . 1 . . . . 87 . . . 5597 1 471 . 1 1 66 66 TRP NE1 N 15 130.14 . . 1 . . . . 87 . . . 5597 1 472 . 1 1 66 66 TRP HE1 H 1 10.21 . . 1 . . . . 87 . . . 5597 1 473 . 1 1 66 66 TRP HZ2 H 1 6.73 . . 1 . . . . 87 . . . 5597 1 474 . 1 1 66 66 TRP HZ3 H 1 7.33 . . 1 . . . . 87 . . . 5597 1 475 . 1 1 66 66 TRP HH2 H 1 7.02 . . 1 . . . . 87 . . . 5597 1 476 . 1 1 67 67 LEU H H 1 9.07 . . 1 . . . . 88 . . . 5597 1 477 . 1 1 67 67 LEU N N 15 118.63 . . 1 . . . . 88 . . . 5597 1 478 . 1 1 67 67 LEU HA H 1 3.76 . . 1 . . . . 88 . . . 5597 1 479 . 1 1 67 67 LEU HB2 H 1 1.70 . . 1 . . . . 88 . . . 5597 1 480 . 1 1 67 67 LEU HB3 H 1 2.01 . . 1 . . . . 88 . . . 5597 1 481 . 1 1 67 67 LEU HD11 H 1 1.10 . . 1 . . . . 88 . . . 5597 1 482 . 1 1 67 67 LEU HD12 H 1 1.10 . . 1 . . . . 88 . . . 5597 1 483 . 1 1 67 67 LEU HD13 H 1 1.10 . . 1 . . . . 88 . . . 5597 1 484 . 1 1 67 67 LEU HD21 H 1 1.22 . . 1 . . . . 88 . . . 5597 1 485 . 1 1 67 67 LEU HD22 H 1 1.22 . . 1 . . . . 88 . . . 5597 1 486 . 1 1 67 67 LEU HD23 H 1 1.22 . . 1 . . . . 88 . . . 5597 1 487 . 1 1 67 67 LEU HG H 1 2.13 . . 1 . . . . 88 . . . 5597 1 488 . 1 1 68 68 ALA H H 1 8.10 . . 1 . . . . 89 . . . 5597 1 489 . 1 1 68 68 ALA N N 15 118.03 . . 1 . . . . 89 . . . 5597 1 490 . 1 1 68 68 ALA HA H 1 3.78 . . 1 . . . . 89 . . . 5597 1 491 . 1 1 68 68 ALA HB1 H 1 1.49 . . 1 . . . . 89 . . . 5597 1 492 . 1 1 68 68 ALA HB2 H 1 1.49 . . 1 . . . . 89 . . . 5597 1 493 . 1 1 68 68 ALA HB3 H 1 1.49 . . 1 . . . . 89 . . . 5597 1 494 . 1 1 69 69 GLU H H 1 6.71 . . 1 . . . . 90 . . . 5597 1 495 . 1 1 69 69 GLU N N 15 111.67 . . 1 . . . . 90 . . . 5597 1 496 . 1 1 69 69 GLU HA H 1 4.09 . . 1 . . . . 90 . . . 5597 1 497 . 1 1 69 69 GLU HB2 H 1 1.74 . . 1 . . . . 90 . . . 5597 1 498 . 1 1 69 69 GLU HB3 H 1 2.09 . . 1 . . . . 90 . . . 5597 1 499 . 1 1 69 69 GLU HG2 H 1 2.16 . . 1 . . . . 90 . . . 5597 1 500 . 1 1 69 69 GLU HG3 H 1 2.37 . . 1 . . . . 90 . . . 5597 1 501 . 1 1 70 70 LYS H H 1 7.46 . . 1 . . . . 91 . . . 5597 1 502 . 1 1 70 70 LYS N N 15 122.83 . . 1 . . . . 91 . . . 5597 1 503 . 1 1 70 70 LYS HA H 1 3.98 . . 1 . . . . 91 . . . 5597 1 504 . 1 1 70 70 LYS HB2 H 1 1.70 . . 1 . . . . 91 . . . 5597 1 505 . 1 1 70 70 LYS HB3 H 1 1.89 . . 1 . . . . 91 . . . 5597 1 506 . 1 1 70 70 LYS HG2 H 1 0.83 . . 1 . . . . 91 . . . 5597 1 507 . 1 1 70 70 LYS HG3 H 1 1.40 . . 1 . . . . 91 . . . 5597 1 508 . 1 1 70 70 LYS HD2 H 1 1.58 . . 1 . . . . 91 . . . 5597 1 509 . 1 1 70 70 LYS HE2 H 1 2.12 . . 1 . . . . 91 . . . 5597 1 510 . 1 1 71 71 LYS H H 1 7.19 . . 1 . . . . 92 . . . 5597 1 511 . 1 1 71 71 LYS N N 15 126.19 . . 1 . . . . 92 . . . 5597 1 512 . 1 1 71 71 LYS HA H 1 3.98 . . 1 . . . . 92 . . . 5597 1 513 . 1 1 71 71 LYS HB2 H 1 1.39 . . 1 . . . . 92 . . . 5597 1 514 . 1 1 71 71 LYS HB3 H 1 1.59 . . 1 . . . . 92 . . . 5597 1 515 . 1 1 71 71 LYS HG2 H 1 0.97 . . 1 . . . . 92 . . . 5597 1 516 . 1 1 71 71 LYS HD2 H 1 0.90 . . 1 . . . . 92 . . . 5597 1 517 . 1 1 71 71 LYS HE2 H 1 2.82 . . 1 . . . . 92 . . . 5597 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_csheme _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode csheme _Assigned_chem_shift_list.Entry_ID 5597 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition1 _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 . . 2 $sample2 . 5597 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 HEM QM1 H 1 3.30 . . . . . . . . . . . 5597 2 2 . 2 2 1 1 HEM QM8 H 1 2.94 . . . . . . . . . . . 5597 2 3 . 2 2 1 1 HEM HDM H 1 8.99 . . . . . . . . . . . 5597 2 4 . 2 2 1 1 HEM HT2A H 1 5.83 . . . . . . . . . . . 5597 2 5 . 2 2 1 1 HEM QT2 H 1 1.82 . . . . . . . . . . . 5597 2 6 . 2 2 1 1 HEM HAM H 1 9.79 . . . . . . . . . . . 5597 2 7 . 2 2 1 1 HEM QM3 H 1 3.77 . . . . . . . . . . . 5597 2 8 . 2 2 1 1 HEM QT4 H 1 2.19 . . . . . . . . . . . 5597 2 9 . 2 2 1 1 HEM HT4A H 1 6.25 . . . . . . . . . . . 5597 2 10 . 2 2 1 1 HEM HBM H 1 9.37 . . . . . . . . . . . 5597 2 11 . 2 2 1 1 HEM QM5 H 1 3.30 . . . . . . . . . . . 5597 2 12 . 2 2 1 1 HEM HGM H 1 9.58 . . . . . . . . . . . 5597 2 13 . 2 2 1 1 HEM HAP61 H 1 4.31 . . . . . . . . . . . 5597 2 14 . 2 2 1 1 HEM HAP62 H 1 3.85 . . . . . . . . . . . 5597 2 15 . 2 2 1 1 HEM HBP63 H 1 3.07 . . . . . . . . . . . 5597 2 16 . 2 2 1 1 HEM HBP64 H 1 2.82 . . . . . . . . . . . 5597 2 17 . 2 2 1 1 HEM HAP71 H 1 4.39 . . . . . . . . . . . 5597 2 18 . 2 2 1 1 HEM HAP72 H 1 4.49 . . . . . . . . . . . 5597 2 19 . 2 2 1 1 HEM HBP73 H 1 3.17 . . . . . . . . . . . 5597 2 20 . 2 2 1 1 HEM HBP74 H 1 2.94 . . . . . . . . . . . 5597 2 stop_ save_