################################### # 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 6230 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $bHb_tetramer_sample . 6230 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 19 19 ASN H H 1 8.21 0.01 . 1 . . . . . . . . 6230 1 2 . 1 1 19 19 ASN HA H 1 4.21 0.01 . 1 . . . . . . . . 6230 1 3 . 1 1 19 19 ASN HB2 H 1 2.9 0.01 . 1 . . . . . . . . 6230 1 4 . 1 1 19 19 ASN HB3 H 1 2.5 0.01 . 1 . . . . . . . . 6230 1 5 . 1 1 20 20 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 6230 1 6 . 1 1 20 20 VAL HA H 1 3.05 0.01 . 1 . . . . . . . . 6230 1 7 . 1 1 20 20 VAL HB H 1 1.8 0.01 . 1 . . . . . . . . 6230 1 8 . 1 1 20 20 VAL HG11 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 9 . 1 1 20 20 VAL HG12 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 10 . 1 1 20 20 VAL HG13 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 11 . 1 1 20 20 VAL HG21 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 12 . 1 1 20 20 VAL HG22 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 13 . 1 1 20 20 VAL HG23 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 14 . 1 1 21 21 ASP H H 1 8.1 0.01 . 1 . . . . . . . . 6230 1 15 . 1 1 21 21 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 6230 1 16 . 1 1 22 22 GLU H H 1 7.5 0.01 . 1 . . . . . . . . 6230 1 17 . 1 1 22 22 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 18 . 1 1 23 23 VAL H H 1 7.85 0.01 . 1 . . . . . . . . 6230 1 19 . 1 1 23 23 VAL HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 1 20 . 1 1 23 23 VAL HB H 1 1.7 0.01 . 1 . . . . . . . . 6230 1 21 . 1 1 23 23 VAL HG11 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 22 . 1 1 23 23 VAL HG12 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 23 . 1 1 23 23 VAL HG13 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 24 . 1 1 23 23 VAL HG21 H 1 -0.36 0.01 . 2 . . . . . . . . 6230 1 25 . 1 1 23 23 VAL HG22 H 1 -0.36 0.01 . 2 . . . . . . . . 6230 1 26 . 1 1 23 23 VAL HG23 H 1 -0.36 0.01 . 2 . . . . . . . . 6230 1 27 . 1 1 24 24 GLY H H 1 8.86 0.01 . 1 . . . . . . . . 6230 1 28 . 1 1 24 24 GLY HA2 H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 29 . 1 1 24 24 GLY HA3 H 1 4.11 0.01 . 1 . . . . . . . . 6230 1 30 . 1 1 25 25 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 6230 1 31 . 1 1 26 26 GLU H H 1 8.64 0.01 . 1 . . . . . . . . 6230 1 32 . 1 1 26 26 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 33 . 1 1 27 27 ALA H H 1 8.75 0.01 . 1 . . . . . . . . 6230 1 34 . 1 1 27 27 ALA HA H 1 4.83 0.01 . 1 . . . . . . . . 6230 1 35 . 1 1 27 27 ALA HB1 H 1 2.03 0.01 . 1 . . . . . . . . 6230 1 36 . 1 1 27 27 ALA HB2 H 1 2.03 0.01 . 1 . . . . . . . . 6230 1 37 . 1 1 27 27 ALA HB3 H 1 2.03 0.01 . 1 . . . . . . . . 6230 1 38 . 1 1 28 28 LEU H H 1 8 0.01 . 1 . . . . . . . . 6230 1 39 . 1 1 28 28 LEU HA H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 40 . 1 1 28 28 LEU HB2 H 1 3.81 0.01 . 1 . . . . . . . . 6230 1 41 . 1 1 28 28 LEU HB3 H 1 2.92 0.01 . 1 . . . . . . . . 6230 1 42 . 1 1 28 28 LEU HG H 1 4.38 0.01 . 2 . . . . . . . . 6230 1 43 . 1 1 28 28 LEU HD11 H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 44 . 1 1 28 28 LEU HD12 H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 45 . 1 1 28 28 LEU HD13 H 1 6.82 0.01 . 1 . . . . . . . . 6230 1 46 . 1 1 28 28 LEU HD21 H 1 5.72 0.01 . 1 . . . . . . . . 6230 1 47 . 1 1 28 28 LEU HD22 H 1 5.72 0.01 . 1 . . . . . . . . 6230 1 48 . 1 1 28 28 LEU HD23 H 1 5.72 0.01 . 1 . . . . . . . . 6230 1 49 . 1 1 29 29 GLY H H 1 8.75 0.01 . 1 . . . . . . . . 6230 1 50 . 1 1 29 29 GLY HA2 H 1 4.4 0.01 . 1 . . . . . . . . 6230 1 51 . 1 1 30 30 ARG H H 1 8.85 0.01 . 1 . . . . . . . . 6230 1 52 . 1 1 30 30 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 6230 1 53 . 1 1 31 31 LEU H H 1 8.85 0.01 . 2 . . . . . . . . 6230 1 54 . 1 1 31 31 LEU HA H 1 4.08 0.01 . 1 . . . . . . . . 6230 1 55 . 1 1 32 32 LEU H H 1 8.85 0.01 . 1 . . . . . . . . 6230 1 56 . 1 1 32 32 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 57 . 1 1 32 32 LEU HB2 H 1 2.15 0.01 . 1 . . . . . . . . 6230 1 58 . 1 1 32 32 LEU HB3 H 1 1.87 0.01 . 1 . . . . . . . . 6230 1 59 . 1 1 32 32 LEU HG H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 60 . 1 1 32 32 LEU HD11 H 1 1 0.03 . 2 . . . . . . . . 6230 1 61 . 1 1 32 32 LEU HD12 H 1 1 0.03 . 2 . . . . . . . . 6230 1 62 . 1 1 32 32 LEU HD13 H 1 1 0.03 . 2 . . . . . . . . 6230 1 63 . 1 1 32 32 LEU HD21 H 1 0.81 0.03 . 2 . . . . . . . . 6230 1 64 . 1 1 32 32 LEU HD22 H 1 0.81 0.03 . 2 . . . . . . . . 6230 1 65 . 1 1 32 32 LEU HD23 H 1 0.81 0.03 . 2 . . . . . . . . 6230 1 66 . 1 1 33 33 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 1 67 . 1 1 33 33 VAL HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 68 . 1 1 33 33 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6230 1 69 . 1 1 33 33 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 70 . 1 1 33 33 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 71 . 1 1 33 33 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 72 . 1 1 33 33 VAL HG21 H 1 0.8 0.01 . 2 . . . . . . . . 6230 1 73 . 1 1 33 33 VAL HG22 H 1 0.8 0.01 . 2 . . . . . . . . 6230 1 74 . 1 1 33 33 VAL HG23 H 1 0.8 0.01 . 2 . . . . . . . . 6230 1 75 . 1 1 34 34 VAL H H 1 7.5 0.01 . 1 . . . . . . . . 6230 1 76 . 1 1 34 34 VAL HA H 1 3.2 0.01 . 1 . . . . . . . . 6230 1 77 . 1 1 34 34 VAL HB H 1 1.1 0.01 . 1 . . . . . . . . 6230 1 78 . 1 1 34 34 VAL HG11 H 1 -0.02 0.01 . 2 . . . . . . . . 6230 1 79 . 1 1 34 34 VAL HG12 H 1 -0.02 0.01 . 2 . . . . . . . . 6230 1 80 . 1 1 34 34 VAL HG13 H 1 -0.02 0.01 . 2 . . . . . . . . 6230 1 81 . 1 1 34 34 VAL HG21 H 1 0.4 0.01 . 2 . . . . . . . . 6230 1 82 . 1 1 34 34 VAL HG22 H 1 0.4 0.01 . 2 . . . . . . . . 6230 1 83 . 1 1 34 34 VAL HG23 H 1 0.4 0.01 . 2 . . . . . . . . 6230 1 84 . 1 1 35 35 TYR H H 1 7.75 0.01 . 1 . . . . . . . . 6230 1 85 . 1 1 35 35 TYR HA H 1 2.99 0.01 . 1 . . . . . . . . 6230 1 86 . 1 1 35 35 TYR HB2 H 1 0.6 0.01 . 2 . . . . . . . . 6230 1 87 . 1 1 35 35 TYR HB3 H 1 2.2 0.01 . 2 . . . . . . . . 6230 1 88 . 1 1 35 35 TYR HD1 H 1 6.81 0.01 . 1 . . . . . . . . 6230 1 89 . 1 1 35 35 TYR HE2 H 1 7.15 0.01 . 1 . . . . . . . . 6230 1 90 . 1 1 35 35 TYR HH H 1 8.7 0.01 . 1 . . . . . . . . 6230 1 91 . 1 1 36 36 PRO HA H 1 3.76 0.01 . 1 . . . . . . . . 6230 1 92 . 1 1 37 37 TRP H H 1 7.84 0.01 . 1 . . . . . . . . 6230 1 93 . 1 1 37 37 TRP HA H 1 4.03 0.01 . 1 . . . . . . . . 6230 1 94 . 1 1 38 38 THR H H 1 8.48 0.01 . 2 . . . . . . . . 6230 1 95 . 1 1 38 38 THR HA H 1 3 0.01 . 1 . . . . . . . . 6230 1 96 . 1 1 38 38 THR HB H 1 3.55 0.01 . 1 . . . . . . . . 6230 1 97 . 1 1 38 38 THR HG21 H 1 0.55 0.01 . 1 . . . . . . . . 6230 1 98 . 1 1 38 38 THR HG22 H 1 0.55 0.01 . 1 . . . . . . . . 6230 1 99 . 1 1 38 38 THR HG23 H 1 0.55 0.01 . 1 . . . . . . . . 6230 1 100 . 1 1 39 39 GLN H H 1 8.05 0.01 . 1 . . . . . . . . 6230 1 101 . 1 1 39 39 GLN HA H 1 4.32 0.01 . 1 . . . . . . . . 6230 1 102 . 1 1 39 39 GLN HB2 H 1 2.4 0.01 . 2 . . . . . . . . 6230 1 103 . 1 1 39 39 GLN HB3 H 1 2.1 0.01 . 2 . . . . . . . . 6230 1 104 . 1 1 40 40 ARG H H 1 8.01 0.01 . 2 . . . . . . . . 6230 1 105 . 1 1 40 40 ARG HA H 1 3.84 0.01 . 1 . . . . . . . . 6230 1 106 . 1 1 41 41 PHE H H 1 6.7 0.01 . 1 . . . . . . . . 6230 1 107 . 1 1 41 41 PHE HA H 1 3.15 0.01 . 1 . . . . . . . . 6230 1 108 . 1 1 41 41 PHE HB2 H 1 0.91 0.01 . 2 . . . . . . . . 6230 1 109 . 1 1 41 41 PHE HB3 H 1 1.66 0.01 . 2 . . . . . . . . 6230 1 110 . 1 1 41 41 PHE HD1 H 1 5.96 0.01 . 1 . . . . . . . . 6230 1 111 . 1 1 41 41 PHE HE2 H 1 6.1 0.01 . 1 . . . . . . . . 6230 1 112 . 1 1 41 41 PHE HZ H 1 6.25 0.01 . 1 . . . . . . . . 6230 1 113 . 1 1 42 42 PHE H H 1 7.05 0.01 . 1 . . . . . . . . 6230 1 114 . 1 1 42 42 PHE HA H 1 4.08 0.01 . 1 . . . . . . . . 6230 1 115 . 1 1 42 42 PHE HB2 H 1 2.98 0.01 . 2 . . . . . . . . 6230 1 116 . 1 1 42 42 PHE HB3 H 1 3.25 0.01 . 2 . . . . . . . . 6230 1 117 . 1 1 42 42 PHE HD1 H 1 7.03 0.2 . 1 . . . . . . . . 6230 1 118 . 1 1 42 42 PHE HE2 H 1 9.36 0.2 . 1 . . . . . . . . 6230 1 119 . 1 1 42 42 PHE HZ H 1 14.37 0.4 . 1 . . . . . . . . 6230 1 120 . 1 1 43 43 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 6230 1 121 . 1 1 43 43 GLU HA H 1 4.26 0.01 . 1 . . . . . . . . 6230 1 122 . 1 1 43 43 GLU HB2 H 1 2.28 0.01 . 2 . . . . . . . . 6230 1 123 . 1 1 43 43 GLU HB3 H 1 1.9 0.01 . 2 . . . . . . . . 6230 1 124 . 1 1 44 44 SER H H 1 8.04 0.01 . 1 . . . . . . . . 6230 1 125 . 1 1 44 44 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 126 . 1 1 44 44 SER HB2 H 1 4.03 0.01 . 2 . . . . . . . . 6230 1 127 . 1 1 44 44 SER HB3 H 1 3.85 0.01 . 2 . . . . . . . . 6230 1 128 . 1 1 45 45 PHE H H 1 7.59 0.01 . 1 . . . . . . . . 6230 1 129 . 1 1 45 45 PHE HB2 H 1 3.2 0.01 . 2 . . . . . . . . 6230 1 130 . 1 1 45 45 PHE HB3 H 1 2.45 0.01 . 2 . . . . . . . . 6230 1 131 . 1 1 45 45 PHE HD1 H 1 7.08 0.01 . 1 . . . . . . . . 6230 1 132 . 1 1 45 45 PHE HE2 H 1 7.6 0.01 . 1 . . . . . . . . 6230 1 133 . 1 1 45 45 PHE HZ H 1 7.45 0.01 . 1 . . . . . . . . 6230 1 134 . 1 1 46 46 GLY H H 1 8.71 0.01 . 1 . . . . . . . . 6230 1 135 . 1 1 46 46 GLY HA2 H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 136 . 1 1 46 46 GLY HA3 H 1 3.81 0.01 . 1 . . . . . . . . 6230 1 137 . 1 1 47 47 ASP H H 1 8 0.01 . 1 . . . . . . . . 6230 1 138 . 1 1 47 47 ASP HB2 H 1 3.08 0.01 . 2 . . . . . . . . 6230 1 139 . 1 1 47 47 ASP HB3 H 1 2.78 0.01 . 2 . . . . . . . . 6230 1 140 . 1 1 48 48 LEU H H 1 8.25 0.01 . 1 . . . . . . . . 6230 1 141 . 1 1 48 48 LEU HA H 1 4.31 0.01 . 1 . . . . . . . . 6230 1 142 . 1 1 49 49 SER H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 143 . 1 1 49 49 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 144 . 1 1 49 49 SER HB2 H 1 3.5 0.01 . 2 . . . . . . . . 6230 1 145 . 1 1 49 49 SER HB3 H 1 3.8 0.01 . 2 . . . . . . . . 6230 1 146 . 1 1 50 50 THR H H 1 8.19 0.01 . 1 . . . . . . . . 6230 1 147 . 1 1 50 50 THR HA H 1 4.11 0.01 . 1 . . . . . . . . 6230 1 148 . 1 1 50 50 THR HB H 1 4.4 0.01 . 1 . . . . . . . . 6230 1 149 . 1 1 50 50 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 6230 1 150 . 1 1 50 50 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 6230 1 151 . 1 1 50 50 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 6230 1 152 . 1 1 51 51 PRO HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 1 153 . 1 1 52 52 ASP H H 1 8.35 0.01 . 1 . . . . . . . . 6230 1 154 . 1 1 52 52 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 6230 1 155 . 1 1 52 52 ASP HB2 H 1 2.83 0.01 . 2 . . . . . . . . 6230 1 156 . 1 1 52 52 ASP HB3 H 1 2.51 0.01 . 2 . . . . . . . . 6230 1 157 . 1 1 53 53 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 6230 1 158 . 1 1 53 53 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 159 . 1 1 53 53 ALA HB1 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 160 . 1 1 53 53 ALA HB2 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 161 . 1 1 53 53 ALA HB3 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 162 . 1 1 54 54 VAL H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 163 . 1 1 54 54 VAL HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 164 . 1 1 54 54 VAL HB H 1 2.4 0.01 . 1 . . . . . . . . 6230 1 165 . 1 1 54 54 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 6230 1 166 . 1 1 54 54 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 6230 1 167 . 1 1 54 54 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 6230 1 168 . 1 1 54 54 VAL HG21 H 1 0.53 0.01 . 2 . . . . . . . . 6230 1 169 . 1 1 54 54 VAL HG22 H 1 0.53 0.01 . 2 . . . . . . . . 6230 1 170 . 1 1 54 54 VAL HG23 H 1 0.53 0.01 . 2 . . . . . . . . 6230 1 171 . 1 1 55 55 MET H H 1 8.18 0.01 . 1 . . . . . . . . 6230 1 172 . 1 1 55 55 MET HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 173 . 1 1 56 56 GLY H H 1 8.25 0.01 . 1 . . . . . . . . 6230 1 174 . 1 1 56 56 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 6230 1 175 . 1 1 56 56 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . 6230 1 176 . 1 1 57 57 ASN H H 1 8.55 0.01 . 1 . . . . . . . . 6230 1 177 . 1 1 57 57 ASN HA H 1 4.55 0.01 . 1 . . . . . . . . 6230 1 178 . 1 1 57 57 ASN HB2 H 1 3.35 0.01 . 2 . . . . . . . . 6230 1 179 . 1 1 57 57 ASN HB3 H 1 3 0.01 . 2 . . . . . . . . 6230 1 180 . 1 1 58 58 PRO HA H 1 4.28 0.01 . 1 . . . . . . . . 6230 1 181 . 1 1 59 59 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 6230 1 182 . 1 1 59 59 LYS HA H 1 4.1 0.01 . 1 . . . . . . . . 6230 1 183 . 1 1 60 60 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 1 184 . 1 1 60 60 VAL HA H 1 5.14 0.01 . 1 . . . . . . . . 6230 1 185 . 1 1 60 60 VAL HB H 1 2.75 0.01 . 1 . . . . . . . . 6230 1 186 . 1 1 60 60 VAL HG11 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 187 . 1 1 60 60 VAL HG12 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 188 . 1 1 60 60 VAL HG13 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 189 . 1 1 60 60 VAL HG21 H 1 1.92 0.01 . 2 . . . . . . . . 6230 1 190 . 1 1 60 60 VAL HG22 H 1 1.92 0.01 . 2 . . . . . . . . 6230 1 191 . 1 1 60 60 VAL HG23 H 1 1.92 0.01 . 2 . . . . . . . . 6230 1 192 . 1 1 61 61 LYS H H 1 8.68 0.01 . 1 . . . . . . . . 6230 1 193 . 1 1 61 61 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 1 194 . 1 1 62 62 ALA H H 1 8.75 0.01 . 1 . . . . . . . . 6230 1 195 . 1 1 62 62 ALA HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 196 . 1 1 62 62 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 6230 1 197 . 1 1 62 62 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 6230 1 198 . 1 1 62 62 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 6230 1 199 . 1 1 63 63 HIS H H 1 8.81 0.01 . 1 . . . . . . . . 6230 1 200 . 1 1 63 63 HIS HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 201 . 1 1 63 63 HIS HB2 H 1 3.81 0.01 . 2 . . . . . . . . 6230 1 202 . 1 1 63 63 HIS HB3 H 1 4.27 0.01 . 2 . . . . . . . . 6230 1 203 . 1 1 63 63 HIS HD2 H 1 14.71 0.3 . 1 . . . . . . . . 6230 1 204 . 1 1 63 63 HIS HE1 H 1 0.41 0.3 . 1 . . . . . . . . 6230 1 205 . 1 1 64 64 GLY H H 1 9.41 0.01 . 1 . . . . . . . . 6230 1 206 . 1 1 64 64 GLY HA2 H 1 4.46 0.01 . 1 . . . . . . . . 6230 1 207 . 1 1 64 64 GLY HA3 H 1 4.78 0.01 . 1 . . . . . . . . 6230 1 208 . 1 1 65 65 LYS H H 1 7.38 0.01 . 1 . . . . . . . . 6230 1 209 . 1 1 65 65 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 6230 1 210 . 1 1 66 66 LYS H H 1 6.74 0.01 . 1 . . . . . . . . 6230 1 211 . 1 1 66 66 LYS HA H 1 2.92 0.01 . 1 . . . . . . . . 6230 1 212 . 1 1 66 66 LYS HB2 H 1 -0.68 0.01 . 2 . . . . . . . . 6230 1 213 . 1 1 66 66 LYS HB3 H 1 1.32 0.01 . 2 . . . . . . . . 6230 1 214 . 1 1 66 66 LYS HG2 H 1 0.6 0.01 . 4 . . . . . . . . 6230 1 215 . 1 1 66 66 LYS HG3 H 1 0.6 0.01 . 4 . . . . . . . . 6230 1 216 . 1 1 66 66 LYS HE2 H 1 2.1 0.01 . 4 . . . . . . . . 6230 1 217 . 1 1 66 66 LYS HE3 H 1 2.1 0.01 . 4 . . . . . . . . 6230 1 218 . 1 1 67 67 VAL H H 1 6.76 0.01 . 1 . . . . . . . . 6230 1 219 . 1 1 67 67 VAL HA H 1 -0.68 0.01 . 1 . . . . . . . . 6230 1 220 . 1 1 67 67 VAL HB H 1 1.78 0.01 . 1 . . . . . . . . 6230 1 221 . 1 1 67 67 VAL HG11 H 1 0.18 0.3 . 1 . . . . . . . . 6230 1 222 . 1 1 67 67 VAL HG12 H 1 0.18 0.3 . 1 . . . . . . . . 6230 1 223 . 1 1 67 67 VAL HG13 H 1 0.18 0.3 . 1 . . . . . . . . 6230 1 224 . 1 1 67 67 VAL HG21 H 1 0.53 0.3 . 1 . . . . . . . . 6230 1 225 . 1 1 67 67 VAL HG22 H 1 0.53 0.3 . 1 . . . . . . . . 6230 1 226 . 1 1 67 67 VAL HG23 H 1 0.53 0.3 . 1 . . . . . . . . 6230 1 227 . 1 1 68 68 LEU H H 1 7.77 0.01 . 1 . . . . . . . . 6230 1 228 . 1 1 68 68 LEU HA H 1 3.83 0.01 . 1 . . . . . . . . 6230 1 229 . 1 1 69 69 GLY H H 1 7.84 0.01 . 1 . . . . . . . . 6230 1 230 . 1 1 69 69 GLY HA2 H 1 3.9 0.01 . 2 . . . . . . . . 6230 1 231 . 1 1 69 69 GLY HA3 H 1 3.4 0.01 . 2 . . . . . . . . 6230 1 232 . 1 1 70 70 ALA H H 1 6.41 0.01 . 1 . . . . . . . . 6230 1 233 . 1 1 70 70 ALA HA H 1 3.75 0.01 . 1 . . . . . . . . 6230 1 234 . 1 1 70 70 ALA HB1 H 1 -0.05 0.01 . 1 . . . . . . . . 6230 1 235 . 1 1 70 70 ALA HB2 H 1 -0.05 0.01 . 1 . . . . . . . . 6230 1 236 . 1 1 70 70 ALA HB3 H 1 -0.05 0.01 . 1 . . . . . . . . 6230 1 237 . 1 1 71 71 PHE H H 1 7.4 0.01 . 1 . . . . . . . . 6230 1 238 . 1 1 71 71 PHE HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 1 239 . 1 1 72 72 SER H H 1 7.98 0.01 . 1 . . . . . . . . 6230 1 240 . 1 1 72 72 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 241 . 1 1 72 72 SER HB2 H 1 3.95 0.01 . 2 . . . . . . . . 6230 1 242 . 1 1 72 72 SER HB3 H 1 3.8 0.01 . 2 . . . . . . . . 6230 1 243 . 1 1 73 73 ASP H H 1 7.8 0.01 . 1 . . . . . . . . 6230 1 244 . 1 1 73 73 ASP HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 1 245 . 1 1 73 73 ASP HB2 H 1 2.4 0.01 . 2 . . . . . . . . 6230 1 246 . 1 1 73 73 ASP HB3 H 1 2.25 0.01 . 2 . . . . . . . . 6230 1 247 . 1 1 74 74 GLY H H 1 7.62 0.01 . 1 . . . . . . . . 6230 1 248 . 1 1 74 74 GLY HA2 H 1 3.5 0.01 . 1 . . . . . . . . 6230 1 249 . 1 1 74 74 GLY HA3 H 1 3.24 0.01 . 1 . . . . . . . . 6230 1 250 . 1 1 75 75 LEU H H 1 7.56 0.01 . 1 . . . . . . . . 6230 1 251 . 1 1 75 75 LEU HA H 1 3.24 0.01 . 1 . . . . . . . . 6230 1 252 . 1 1 76 76 ALA H H 1 7.34 0.01 . 1 . . . . . . . . 6230 1 253 . 1 1 76 76 ALA HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 1 254 . 1 1 76 76 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 6230 1 255 . 1 1 76 76 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 6230 1 256 . 1 1 76 76 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 6230 1 257 . 1 1 77 77 HIS H H 1 7.6 0.01 . 1 . . . . . . . . 6230 1 258 . 1 1 77 77 HIS HB2 H 1 2.73 0.01 . 2 . . . . . . . . 6230 1 259 . 1 1 77 77 HIS HB3 H 1 2.1 0.01 . 2 . . . . . . . . 6230 1 260 . 1 1 77 77 HIS HD2 H 1 7.34 0.01 . 1 . . . . . . . . 6230 1 261 . 1 1 77 77 HIS HE1 H 1 8.6 0.01 . 1 . . . . . . . . 6230 1 262 . 1 1 78 78 LEU H H 1 7.92 0.01 . 1 . . . . . . . . 6230 1 263 . 1 1 78 78 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 264 . 1 1 79 79 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 6230 1 265 . 1 1 79 79 ASP HA H 1 4.89 0.01 . 1 . . . . . . . . 6230 1 266 . 1 1 79 79 ASP HB2 H 1 2.9 0.01 . 2 . . . . . . . . 6230 1 267 . 1 1 79 79 ASP HB3 H 1 2.75 0.01 . 2 . . . . . . . . 6230 1 268 . 1 1 80 80 ASN H H 1 8.35 0.01 . 1 . . . . . . . . 6230 1 269 . 1 1 80 80 ASN HA H 1 5 0.01 . 1 . . . . . . . . 6230 1 270 . 1 1 80 80 ASN HB2 H 1 2.86 0.01 . 2 . . . . . . . . 6230 1 271 . 1 1 80 80 ASN HB3 H 1 2.72 0.01 . 2 . . . . . . . . 6230 1 272 . 1 1 81 81 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 273 . 1 1 81 81 LEU HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 1 274 . 1 1 82 82 LYS H H 1 7.8 0.01 . 1 . . . . . . . . 6230 1 275 . 1 1 82 82 LYS HA H 1 4.18 0.01 . 1 . . . . . . . . 6230 1 276 . 1 1 83 83 GLY H H 1 8.38 0.01 . 1 . . . . . . . . 6230 1 277 . 1 1 83 83 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . 6230 1 278 . 1 1 84 84 THR H H 1 8.09 0.01 . 1 . . . . . . . . 6230 1 279 . 1 1 84 84 THR HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 280 . 1 1 84 84 THR HB H 1 2.9 0.01 . 1 . . . . . . . . 6230 1 281 . 1 1 84 84 THR HG21 H 1 0.52 0.01 . 1 . . . . . . . . 6230 1 282 . 1 1 84 84 THR HG22 H 1 0.52 0.01 . 1 . . . . . . . . 6230 1 283 . 1 1 84 84 THR HG23 H 1 0.52 0.01 . 1 . . . . . . . . 6230 1 284 . 1 1 85 85 PHE H H 1 8.37 0.01 . 1 . . . . . . . . 6230 1 285 . 1 1 85 85 PHE HA H 1 4.6 0.01 . 1 . . . . . . . . 6230 1 286 . 1 1 86 86 ALA H H 1 8.61 0.01 . 1 . . . . . . . . 6230 1 287 . 1 1 86 86 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . 6230 1 288 . 1 1 86 86 ALA HB1 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 289 . 1 1 86 86 ALA HB2 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 290 . 1 1 86 86 ALA HB3 H 1 1.5 0.01 . 1 . . . . . . . . 6230 1 291 . 1 1 87 87 THR H H 1 8.8 0.01 . 1 . . . . . . . . 6230 1 292 . 1 1 87 87 THR HA H 1 4.24 0.01 . 1 . . . . . . . . 6230 1 293 . 1 1 87 87 THR HB H 1 4.05 0.01 . 1 . . . . . . . . 6230 1 294 . 1 1 87 87 THR HG21 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 295 . 1 1 87 87 THR HG22 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 296 . 1 1 87 87 THR HG23 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 297 . 1 1 88 88 LEU H H 1 9.4 0.01 . 1 . . . . . . . . 6230 1 298 . 1 1 88 88 LEU HA H 1 7.59 0.01 . 1 . . . . . . . . 6230 1 299 . 1 1 88 88 LEU HB2 H 1 7 0.01 . 1 . . . . . . . . 6230 1 300 . 1 1 88 88 LEU HB3 H 1 3.31 0.01 . 1 . . . . . . . . 6230 1 301 . 1 1 88 88 LEU HG H 1 3.2 0.01 . 1 . . . . . . . . 6230 1 302 . 1 1 88 88 LEU HD11 H 1 5.7 0.01 . 1 . . . . . . . . 6230 1 303 . 1 1 88 88 LEU HD12 H 1 5.7 0.01 . 1 . . . . . . . . 6230 1 304 . 1 1 88 88 LEU HD13 H 1 5.7 0.01 . 1 . . . . . . . . 6230 1 305 . 1 1 88 88 LEU HD21 H 1 1.71 0.01 . 1 . . . . . . . . 6230 1 306 . 1 1 88 88 LEU HD22 H 1 1.71 0.01 . 1 . . . . . . . . 6230 1 307 . 1 1 88 88 LEU HD23 H 1 1.71 0.01 . 1 . . . . . . . . 6230 1 308 . 1 1 89 89 SER H H 1 11.27 0.01 . 1 . . . . . . . . 6230 1 309 . 1 1 89 89 SER HA H 1 6.99 0.01 . 1 . . . . . . . . 6230 1 310 . 1 1 89 89 SER HB2 H 1 5.1 0.01 . 1 . . . . . . . . 6230 1 311 . 1 1 89 89 SER HB3 H 1 5.38 0.01 . 1 . . . . . . . . 6230 1 312 . 1 1 90 90 GLU H H 1 9.34 0.01 . 1 . . . . . . . . 6230 1 313 . 1 1 90 90 GLU HA H 1 4.92 0.01 . 1 . . . . . . . . 6230 1 314 . 1 1 90 90 GLU HB2 H 1 3.17 0.01 . 1 . . . . . . . . 6230 1 315 . 1 1 90 90 GLU HB3 H 1 3.06 0.01 . 1 . . . . . . . . 6230 1 316 . 1 1 91 91 LEU H H 1 9.96 0.01 . 1 . . . . . . . . 6230 1 317 . 1 1 91 91 LEU HA H 1 5.69 0.01 . 1 . . . . . . . . 6230 1 318 . 1 1 91 91 LEU HB2 H 1 6.21 0.01 . 1 . . . . . . . . 6230 1 319 . 1 1 91 91 LEU HB3 H 1 3.85 0.01 . 1 . . . . . . . . 6230 1 320 . 1 1 91 91 LEU HG H 1 0.78 0.01 . 1 . . . . . . . . 6230 1 321 . 1 1 91 91 LEU HD11 H 1 2.91 0.01 . 1 . . . . . . . . 6230 1 322 . 1 1 91 91 LEU HD12 H 1 2.91 0.01 . 1 . . . . . . . . 6230 1 323 . 1 1 91 91 LEU HD13 H 1 2.91 0.01 . 1 . . . . . . . . 6230 1 324 . 1 1 91 91 LEU HD21 H 1 1.76 0.01 . 1 . . . . . . . . 6230 1 325 . 1 1 91 91 LEU HD22 H 1 1.76 0.01 . 1 . . . . . . . . 6230 1 326 . 1 1 91 91 LEU HD23 H 1 1.76 0.01 . 1 . . . . . . . . 6230 1 327 . 1 1 92 92 HIS H H 1 13.24 0.1 . 1 . . . . . . . . 6230 1 328 . 1 1 92 92 HIS HA H 1 7.64 0.4 . 1 . . . . . . . . 6230 1 329 . 1 1 92 92 HIS HB2 H 1 9.59 0.3 . 1 . . . . . . . . 6230 1 330 . 1 1 92 92 HIS HB3 H 1 6.5 0.6 . 1 . . . . . . . . 6230 1 331 . 1 1 92 92 HIS HD2 H 1 -5.3 0.4 . 1 . . . . . . . . 6230 1 332 . 1 1 92 92 HIS HE1 H 1 20.4 3 . 1 . . . . . . . . 6230 1 333 . 1 1 92 92 HIS HE2 H 1 21.79 0.3 . 1 . . . . . . . . 6230 1 334 . 1 1 93 93 CYS H H 1 10.57 0.01 . 1 . . . . . . . . 6230 1 335 . 1 1 93 93 CYS HA H 1 5.22 0.01 . 1 . . . . . . . . 6230 1 336 . 1 1 93 93 CYS HB2 H 1 2.07 0.01 . 1 . . . . . . . . 6230 1 337 . 1 1 93 93 CYS HB3 H 1 3.2 0.01 . 1 . . . . . . . . 6230 1 338 . 1 1 94 94 ASP H H 1 8.5 0.01 . 1 . . . . . . . . 6230 1 339 . 1 1 94 94 ASP HB2 H 1 3.15 0.01 . 1 . . . . . . . . 6230 1 340 . 1 1 94 94 ASP HB3 H 1 2.87 0.01 . 1 . . . . . . . . 6230 1 341 . 1 1 95 95 LYS H H 1 8.12 0.01 . 1 . . . . . . . . 6230 1 342 . 1 1 95 95 LYS HA H 1 5.01 0.01 . 1 . . . . . . . . 6230 1 343 . 1 1 96 96 LEU H H 1 9.45 0.01 . 1 . . . . . . . . 6230 1 344 . 1 1 96 96 LEU HA H 1 3.96 0.01 . 1 . . . . . . . . 6230 1 345 . 1 1 96 96 LEU HB2 H 1 0.57 0.01 . 1 . . . . . . . . 6230 1 346 . 1 1 96 96 LEU HB3 H 1 1.02 0.01 . 1 . . . . . . . . 6230 1 347 . 1 1 96 96 LEU HG H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 348 . 1 1 96 96 LEU HD11 H 1 0.19 0.01 . 1 . . . . . . . . 6230 1 349 . 1 1 96 96 LEU HD12 H 1 0.19 0.01 . 1 . . . . . . . . 6230 1 350 . 1 1 96 96 LEU HD13 H 1 0.19 0.01 . 1 . . . . . . . . 6230 1 351 . 1 1 96 96 LEU HD21 H 1 0.63 0.01 . 1 . . . . . . . . 6230 1 352 . 1 1 96 96 LEU HD22 H 1 0.63 0.01 . 1 . . . . . . . . 6230 1 353 . 1 1 96 96 LEU HD23 H 1 0.63 0.01 . 1 . . . . . . . . 6230 1 354 . 1 1 97 97 HIS H H 1 8.14 0.01 . 1 . . . . . . . . 6230 1 355 . 1 1 97 97 HIS HA H 1 4.27 0.01 . 1 . . . . . . . . 6230 1 356 . 1 1 97 97 HIS HB2 H 1 2.8 0.01 . 2 . . . . . . . . 6230 1 357 . 1 1 97 97 HIS HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 358 . 1 1 97 97 HIS HD2 H 1 6.99 0.01 . 1 . . . . . . . . 6230 1 359 . 1 1 97 97 HIS HE1 H 1 8.34 0.01 . 1 . . . . . . . . 6230 1 360 . 1 1 98 98 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 6230 1 361 . 1 1 98 98 VAL HA H 1 1.94 0.01 . 1 . . . . . . . . 6230 1 362 . 1 1 98 98 VAL HB H 1 -0.09 0.01 . 1 . . . . . . . . 6230 1 363 . 1 1 98 98 VAL HG11 H 1 -3.86 0.3 . 1 . . . . . . . . 6230 1 364 . 1 1 98 98 VAL HG12 H 1 -3.86 0.3 . 1 . . . . . . . . 6230 1 365 . 1 1 98 98 VAL HG13 H 1 -3.86 0.3 . 1 . . . . . . . . 6230 1 366 . 1 1 98 98 VAL HG21 H 1 -3.72 0.3 . 1 . . . . . . . . 6230 1 367 . 1 1 98 98 VAL HG22 H 1 -3.72 0.3 . 1 . . . . . . . . 6230 1 368 . 1 1 98 98 VAL HG23 H 1 -3.72 0.3 . 1 . . . . . . . . 6230 1 369 . 1 1 99 99 ASP H H 1 6.85 0.01 . 1 . . . . . . . . 6230 1 370 . 1 1 99 99 ASP HA H 1 4.4 0.01 . 1 . . . . . . . . 6230 1 371 . 1 1 99 99 ASP HB2 H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 372 . 1 1 99 99 ASP HB3 H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 373 . 1 1 100 100 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 374 . 1 1 101 101 GLU H H 1 7.55 0.01 . 1 . . . . . . . . 6230 1 375 . 1 1 101 101 GLU HA H 1 3.64 0.01 . 1 . . . . . . . . 6230 1 376 . 1 1 101 101 GLU HB2 H 1 1.73 0.01 . 1 . . . . . . . . 6230 1 377 . 1 1 101 101 GLU HB3 H 1 1.73 0.01 . 1 . . . . . . . . 6230 1 378 . 1 1 102 102 ASN H H 1 7.28 0.01 . 1 . . . . . . . . 6230 1 379 . 1 1 102 102 ASN HA H 1 3.43 0.01 . 1 . . . . . . . . 6230 1 380 . 1 1 102 102 ASN HB2 H 1 1.18 0.01 . 2 . . . . . . . . 6230 1 381 . 1 1 102 102 ASN HB3 H 1 0.72 0.01 . 2 . . . . . . . . 6230 1 382 . 1 1 103 103 PHE H H 1 6.73 0.01 . 1 . . . . . . . . 6230 1 383 . 1 1 103 103 PHE HA H 1 1.45 0.01 . 1 . . . . . . . . 6230 1 384 . 1 1 103 103 PHE HB2 H 1 2.16 0.01 . 2 . . . . . . . . 6230 1 385 . 1 1 103 103 PHE HB3 H 1 2 0.01 . 2 . . . . . . . . 6230 1 386 . 1 1 103 103 PHE HD1 H 1 4.3 0.01 . 1 . . . . . . . . 6230 1 387 . 1 1 103 103 PHE HE2 H 1 5.08 0.01 . 1 . . . . . . . . 6230 1 388 . 1 1 104 104 ARG H H 1 7.78 0.01 . 1 . . . . . . . . 6230 1 389 . 1 1 104 104 ARG HA H 1 3.82 0.01 . 1 . . . . . . . . 6230 1 390 . 1 1 105 105 LEU H H 1 7.63 0.01 . 1 . . . . . . . . 6230 1 391 . 1 1 105 105 LEU HA H 1 3.64 0.01 . 1 . . . . . . . . 6230 1 392 . 1 1 106 106 LEU H H 1 7.4 0.01 . 1 . . . . . . . . 6230 1 393 . 1 1 106 106 LEU HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 1 394 . 1 1 107 107 GLY H H 1 7.78 0.01 . 1 . . . . . . . . 6230 1 395 . 1 1 107 107 GLY HA2 H 1 3.85 0.01 . 1 . . . . . . . . 6230 1 396 . 1 1 107 107 GLY HA3 H 1 3.49 0.01 . 1 . . . . . . . . 6230 1 397 . 1 1 108 108 ASN H H 1 8.02 0.01 . 1 . . . . . . . . 6230 1 398 . 1 1 108 108 ASN HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 399 . 1 1 108 108 ASN HB2 H 1 2.79 0.01 . 2 . . . . . . . . 6230 1 400 . 1 1 108 108 ASN HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 401 . 1 1 133 133 VAL H H 1 7.92 0.01 . 1 . . . . . . . . 6230 1 402 . 1 1 133 133 VAL HA H 1 3.4 0.01 . 1 . . . . . . . . 6230 1 403 . 1 1 133 133 VAL HB H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 404 . 1 1 133 133 VAL HG11 H 1 0.74 0.01 . 2 . . . . . . . . 6230 1 405 . 1 1 133 133 VAL HG12 H 1 0.74 0.01 . 2 . . . . . . . . 6230 1 406 . 1 1 133 133 VAL HG13 H 1 0.74 0.01 . 2 . . . . . . . . 6230 1 407 . 1 1 133 133 VAL HG21 H 1 0.2 0.01 . 2 . . . . . . . . 6230 1 408 . 1 1 133 133 VAL HG22 H 1 0.2 0.01 . 2 . . . . . . . . 6230 1 409 . 1 1 133 133 VAL HG23 H 1 0.2 0.01 . 2 . . . . . . . . 6230 1 410 . 1 1 134 134 VAL H H 1 8 0.01 . 1 . . . . . . . . 6230 1 411 . 1 1 134 134 VAL HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 1 412 . 1 1 134 134 VAL HB H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 413 . 1 1 134 134 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 414 . 1 1 134 134 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 415 . 1 1 134 134 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 1 416 . 1 1 134 134 VAL HG21 H 1 1.5 0.01 . 2 . . . . . . . . 6230 1 417 . 1 1 134 134 VAL HG22 H 1 1.5 0.01 . 2 . . . . . . . . 6230 1 418 . 1 1 134 134 VAL HG23 H 1 1.5 0.01 . 2 . . . . . . . . 6230 1 419 . 1 1 135 135 ALA H H 1 7.7 0.01 . 1 . . . . . . . . 6230 1 420 . 1 1 135 135 ALA HA H 1 3.99 0.01 . 1 . . . . . . . . 6230 1 421 . 1 1 135 135 ALA HB1 H 1 1.15 0.01 . 1 . . . . . . . . 6230 1 422 . 1 1 135 135 ALA HB2 H 1 1.15 0.01 . 1 . . . . . . . . 6230 1 423 . 1 1 135 135 ALA HB3 H 1 1.15 0.01 . 1 . . . . . . . . 6230 1 424 . 1 1 136 136 GLY H H 1 8.02 0.01 . 1 . . . . . . . . 6230 1 425 . 1 1 136 136 GLY HA2 H 1 4.03 0.01 . 1 . . . . . . . . 6230 1 426 . 1 1 136 136 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 6230 1 427 . 1 1 137 137 VAL H H 1 7.8 0.01 . 1 . . . . . . . . 6230 1 428 . 1 1 137 137 VAL HA H 1 2.9 0.01 . 1 . . . . . . . . 6230 1 429 . 1 1 137 137 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 6230 1 430 . 1 1 137 137 VAL HG11 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 1 431 . 1 1 137 137 VAL HG12 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 1 432 . 1 1 137 137 VAL HG13 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 1 433 . 1 1 137 137 VAL HG21 H 1 0.6 0.01 . 1 . . . . . . . . 6230 1 434 . 1 1 137 137 VAL HG22 H 1 0.6 0.01 . 1 . . . . . . . . 6230 1 435 . 1 1 137 137 VAL HG23 H 1 0.6 0.01 . 1 . . . . . . . . 6230 1 436 . 1 1 138 138 ALA H H 1 8.15 0.01 . 1 . . . . . . . . 6230 1 437 . 1 1 138 138 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 6230 1 438 . 1 1 138 138 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 6230 1 439 . 1 1 138 138 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 6230 1 440 . 1 1 138 138 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 6230 1 441 . 1 1 139 139 ASN H H 1 8.35 0.01 . 1 . . . . . . . . 6230 1 442 . 1 1 139 139 ASN HA H 1 4.58 0.01 . 1 . . . . . . . . 6230 1 443 . 1 1 139 139 ASN HB2 H 1 2.75 0.01 . 2 . . . . . . . . 6230 1 444 . 1 1 139 139 ASN HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 1 445 . 1 1 140 140 ALA H H 1 8.39 0.01 . 1 . . . . . . . . 6230 1 446 . 1 1 140 140 ALA HA H 1 4.38 0.01 . 1 . . . . . . . . 6230 1 447 . 1 1 140 140 ALA HB1 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 448 . 1 1 140 140 ALA HB2 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 449 . 1 1 140 140 ALA HB3 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 450 . 1 1 141 141 LEU H H 1 8.65 0.01 . 1 . . . . . . . . 6230 1 451 . 1 1 141 141 LEU HA H 1 5.22 0.01 . 1 . . . . . . . . 6230 1 452 . 1 1 141 141 LEU HB2 H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 453 . 1 1 141 141 LEU HB3 H 1 1.69 0.01 . 1 . . . . . . . . 6230 1 454 . 1 1 141 141 LEU HG H 1 2.2 0.01 . 1 . . . . . . . . 6230 1 455 . 1 1 141 141 LEU HD11 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 456 . 1 1 141 141 LEU HD12 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 457 . 1 1 141 141 LEU HD13 H 1 0.2 0.01 . 1 . . . . . . . . 6230 1 458 . 1 1 141 141 LEU HD21 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 459 . 1 1 141 141 LEU HD22 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 460 . 1 1 141 141 LEU HD23 H 1 1.9 0.01 . 1 . . . . . . . . 6230 1 461 . 1 1 142 142 ALA H H 1 8.8 0.01 . 1 . . . . . . . . 6230 1 462 . 1 1 142 142 ALA HA H 1 5.2 0.01 . 1 . . . . . . . . 6230 1 463 . 1 1 142 142 ALA HB1 H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 464 . 1 1 142 142 ALA HB2 H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 465 . 1 1 142 142 ALA HB3 H 1 2.25 0.01 . 1 . . . . . . . . 6230 1 466 . 1 1 143 143 HIS H H 1 8.68 0.01 . 1 . . . . . . . . 6230 1 467 . 1 1 143 143 HIS HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 1 468 . 1 1 143 143 HIS HB2 H 1 3.02 0.01 . 2 . . . . . . . . 6230 1 469 . 1 1 143 143 HIS HB3 H 1 2.9 0.01 . 2 . . . . . . . . 6230 1 470 . 1 1 143 143 HIS HD2 H 1 7.44 0.01 . 1 . . . . . . . . 6230 1 471 . 1 1 143 143 HIS HE1 H 1 8.32 0.01 . 1 . . . . . . . . 6230 1 472 . 1 1 144 144 LYS H H 1 8.6 0.01 . 1 . . . . . . . . 6230 1 473 . 1 1 144 144 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 1 474 . 1 1 145 145 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 6230 1 475 . 1 1 145 145 TYR HB2 H 1 3.3 0.01 . 2 . . . . . . . . 6230 1 476 . 1 1 145 145 TYR HB3 H 1 3.2 0.01 . 2 . . . . . . . . 6230 1 477 . 1 1 145 145 TYR HD1 H 1 7.18 0.01 . 1 . . . . . . . . 6230 1 478 . 1 1 145 145 TYR HE2 H 1 7.02 0.01 . 1 . . . . . . . . 6230 1 479 . 1 1 146 146 HIS H H 1 8.1 0.01 . 1 . . . . . . . . 6230 1 480 . 1 1 146 146 HIS HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 1 481 . 1 1 146 146 HIS HB2 H 1 2.98 0.01 . 2 . . . . . . . . 6230 1 482 . 1 1 146 146 HIS HB3 H 1 2.72 0.01 . 2 . . . . . . . . 6230 1 483 . 1 1 146 146 HIS HD1 H 1 7.68 0.01 . 1 . . . . . . . . 6230 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 214 6230 1 1 215 6230 1 1 216 6230 1 1 217 6230 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 6230 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $bHb_tetramer_sample . 6230 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 . 5 2 1 1 HEM_ox 1HMB H 1 15.3 0.2 . 1 . . . . . . . . 6230 2 2 . 5 2 1 1 HEM_ox 2HMB H 1 15.3 0.2 . 1 . . . . . . . . 6230 2 3 . 5 2 1 1 HEM_ox 3HMB H 1 15.3 0.2 . 1 . . . . . . . . 6230 2 4 . 5 2 1 1 HEM_ox 1HMC H 1 8.7 0.2 . 1 . . . . . . . . 6230 2 5 . 5 2 1 1 HEM_ox 2HMC H 1 8.7 0.2 . 1 . . . . . . . . 6230 2 6 . 5 2 1 1 HEM_ox 3HMC H 1 8.7 0.2 . 1 . . . . . . . . 6230 2 7 . 5 2 1 1 HEM_ox 1HMD H 1 20.64 0.2 . 1 . . . . . . . . 6230 2 8 . 5 2 1 1 HEM_ox 2HMD H 1 20.64 0.2 . 1 . . . . . . . . 6230 2 9 . 5 2 1 1 HEM_ox 3HMD H 1 20.64 0.2 . 1 . . . . . . . . 6230 2 10 . 5 2 1 1 HEM_ox 1HMA H 1 8.85 0.2 . 1 . . . . . . . . 6230 2 11 . 5 2 1 1 HEM_ox 2HMA H 1 8.85 0.2 . 1 . . . . . . . . 6230 2 12 . 5 2 1 1 HEM_ox 3HMA H 1 8.85 0.2 . 1 . . . . . . . . 6230 2 13 . 5 2 1 1 HEM_ox HAB H 1 13.28 0.2 . 1 . . . . . . . . 6230 2 14 . 5 2 1 1 HEM_ox 1HBB H 1 -4.37 0.2 . 1 . . . . . . . . 6230 2 15 . 5 2 1 1 HEM_ox 2HBB H 1 -4.21 0.2 . 1 . . . . . . . . 6230 2 16 . 5 2 1 1 HEM_ox HAC H 1 5.9 0.2 . 1 . . . . . . . . 6230 2 17 . 5 2 1 1 HEM_ox 1HBC H 1 -1.22 0.2 . 1 . . . . . . . . 6230 2 18 . 5 2 1 1 HEM_ox 2HBC H 1 0.04 0.2 . 1 . . . . . . . . 6230 2 19 . 5 2 1 1 HEM_ox 1HAD H 1 15.06 0.2 . 1 . . . . . . . . 6230 2 20 . 5 2 1 1 HEM_ox 2HAD H 1 7.62 0.2 . 1 . . . . . . . . 6230 2 21 . 5 2 1 1 HEM_ox 1HBD H 1 -0.19 0.2 . 1 . . . . . . . . 6230 2 22 . 5 2 1 1 HEM_ox 2HBD H 1 -2.03 0.2 . 1 . . . . . . . . 6230 2 23 . 5 2 1 1 HEM_ox 1HAA H 1 1.53 0.2 . 1 . . . . . . . . 6230 2 24 . 5 2 1 1 HEM_ox 2HAA H 1 2.1 0.2 . 1 . . . . . . . . 6230 2 25 . 5 2 1 1 HEM_ox 1HBA H 1 -0.67 0.2 . 1 . . . . . . . . 6230 2 26 . 5 2 1 1 HEM_ox 2HBA H 1 -0.48 0.2 . 1 . . . . . . . . 6230 2 27 . 5 2 1 1 HEM_ox HHC H 1 0.8 0.4 . 1 . . . . . . . . 6230 2 28 . 5 2 1 1 HEM_ox HHD H 1 3.6 0.4 . 1 . . . . . . . . 6230 2 29 . 5 2 1 1 HEM_ox HHA H 1 3.78 0.4 . 1 . . . . . . . . 6230 2 30 . 5 2 1 1 HEM_ox HHB H 1 1.6 0.4 . 1 . . . . . . . . 6230 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 6230 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $bHb_tetramer_sample . 6230 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 19 19 ASN H H 1 8.16 0.01 . 1 . . . . . . . . 6230 3 2 . 1 1 19 19 ASN HA H 1 4.16 0.01 . 1 . . . . . . . . 6230 3 3 . 1 1 19 19 ASN HB2 H 1 2.86 0.01 . 1 . . . . . . . . 6230 3 4 . 1 1 19 19 ASN HB3 H 1 2.5 0.01 . 1 . . . . . . . . 6230 3 5 . 1 1 20 20 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 6 . 1 1 20 20 VAL HA H 1 3.1 0.01 . 1 . . . . . . . . 6230 3 7 . 1 1 20 20 VAL HB H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 8 . 1 1 20 20 VAL HG11 H 1 0.2 0.01 . 2 . . . . . . . . 6230 3 9 . 1 1 20 20 VAL HG12 H 1 0.2 0.01 . 2 . . . . . . . . 6230 3 10 . 1 1 20 20 VAL HG13 H 1 0.2 0.01 . 2 . . . . . . . . 6230 3 11 . 1 1 20 20 VAL HG21 H 1 0.3 0.01 . 2 . . . . . . . . 6230 3 12 . 1 1 20 20 VAL HG22 H 1 0.3 0.01 . 2 . . . . . . . . 6230 3 13 . 1 1 20 20 VAL HG23 H 1 0.3 0.01 . 2 . . . . . . . . 6230 3 14 . 1 1 21 21 ASP H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 15 . 1 1 21 21 ASP HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 16 . 1 1 22 22 GLU H H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 17 . 1 1 22 22 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 3 18 . 1 1 23 23 VAL H H 1 7.91 0.01 . 1 . . . . . . . . 6230 3 19 . 1 1 23 23 VAL HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 3 20 . 1 1 23 23 VAL HB H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 21 . 1 1 23 23 VAL HG11 H 1 0.69 0.01 . 2 . . . . . . . . 6230 3 22 . 1 1 23 23 VAL HG12 H 1 0.69 0.01 . 2 . . . . . . . . 6230 3 23 . 1 1 23 23 VAL HG13 H 1 0.69 0.01 . 2 . . . . . . . . 6230 3 24 . 1 1 23 23 VAL HG21 H 1 -0.3 0.01 . 2 . . . . . . . . 6230 3 25 . 1 1 23 23 VAL HG22 H 1 -0.3 0.01 . 2 . . . . . . . . 6230 3 26 . 1 1 23 23 VAL HG23 H 1 -0.3 0.01 . 2 . . . . . . . . 6230 3 27 . 1 1 24 24 GLY H H 1 8.86 0.01 . 1 . . . . . . . . 6230 3 28 . 1 1 24 24 GLY HA2 H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 29 . 1 1 24 24 GLY HA3 H 1 4.11 0.01 . 1 . . . . . . . . 6230 3 30 . 1 1 25 25 GLY H H 1 8.59 0.01 . 1 . . . . . . . . 6230 3 31 . 1 1 26 26 GLU H H 1 8.74 0.01 . 1 . . . . . . . . 6230 3 32 . 1 1 26 26 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 33 . 1 1 27 27 ALA H H 1 8.9 0.01 . 1 . . . . . . . . 6230 3 34 . 1 1 27 27 ALA HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 3 35 . 1 1 27 27 ALA HB1 H 1 1.95 0.01 . 1 . . . . . . . . 6230 3 36 . 1 1 27 27 ALA HB2 H 1 1.95 0.01 . 1 . . . . . . . . 6230 3 37 . 1 1 27 27 ALA HB3 H 1 1.95 0.01 . 1 . . . . . . . . 6230 3 38 . 1 1 28 28 LEU H H 1 7.98 0.01 . 1 . . . . . . . . 6230 3 39 . 1 1 28 28 LEU HA H 1 6.8 0.01 . 1 . . . . . . . . 6230 3 40 . 1 1 28 28 LEU HB2 H 1 3.8 0.01 . 1 . . . . . . . . 6230 3 41 . 1 1 28 28 LEU HB3 H 1 2.76 0.01 . 1 . . . . . . . . 6230 3 42 . 1 1 28 28 LEU HG H 1 4.41 0.01 . 2 . . . . . . . . 6230 3 43 . 1 1 28 28 LEU HD11 H 1 6.78 0.01 . 1 . . . . . . . . 6230 3 44 . 1 1 28 28 LEU HD12 H 1 6.78 0.01 . 1 . . . . . . . . 6230 3 45 . 1 1 28 28 LEU HD13 H 1 6.78 0.01 . 1 . . . . . . . . 6230 3 46 . 1 1 28 28 LEU HD21 H 1 5.72 0.01 . 1 . . . . . . . . 6230 3 47 . 1 1 28 28 LEU HD22 H 1 5.72 0.01 . 1 . . . . . . . . 6230 3 48 . 1 1 28 28 LEU HD23 H 1 5.72 0.01 . 1 . . . . . . . . 6230 3 49 . 1 1 29 29 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 6230 3 50 . 1 1 29 29 GLY HA2 H 1 4.38 0.01 . 1 . . . . . . . . 6230 3 51 . 1 1 29 29 GLY HA3 H 1 4.26 0.01 . 1 . . . . . . . . 6230 3 52 . 1 1 30 30 ARG H H 1 8.75 0.01 . 1 . . . . . . . . 6230 3 53 . 1 1 30 30 ARG HA H 1 4.18 0.01 . 1 . . . . . . . . 6230 3 54 . 1 1 31 31 LEU H H 1 8.81 0.01 . 2 . . . . . . . . 6230 3 55 . 1 1 31 31 LEU HA H 1 4.1 0.01 . 1 . . . . . . . . 6230 3 56 . 1 1 32 32 LEU H H 1 8.8 0.01 . 1 . . . . . . . . 6230 3 57 . 1 1 32 32 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 58 . 1 1 32 32 LEU HB2 H 1 2.1 0.01 . 1 . . . . . . . . 6230 3 59 . 1 1 32 32 LEU HB3 H 1 1.93 0.01 . 1 . . . . . . . . 6230 3 60 . 1 1 32 32 LEU HG H 1 2.3 0.01 . 1 . . . . . . . . 6230 3 61 . 1 1 32 32 LEU HD11 H 1 1.02 0.03 . 2 . . . . . . . . 6230 3 62 . 1 1 32 32 LEU HD12 H 1 1.02 0.03 . 2 . . . . . . . . 6230 3 63 . 1 1 32 32 LEU HD13 H 1 1.02 0.03 . 2 . . . . . . . . 6230 3 64 . 1 1 32 32 LEU HD21 H 1 0.76 0.03 . 2 . . . . . . . . 6230 3 65 . 1 1 32 32 LEU HD22 H 1 0.76 0.03 . 2 . . . . . . . . 6230 3 66 . 1 1 32 32 LEU HD23 H 1 0.76 0.03 . 2 . . . . . . . . 6230 3 67 . 1 1 33 33 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 3 68 . 1 1 33 33 VAL HA H 1 3.85 0.01 . 1 . . . . . . . . 6230 3 69 . 1 1 33 33 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6230 3 70 . 1 1 33 33 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 71 . 1 1 33 33 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 72 . 1 1 33 33 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 73 . 1 1 33 33 VAL HG21 H 1 0.8 0.01 . 2 . . . . . . . . 6230 3 74 . 1 1 33 33 VAL HG22 H 1 0.8 0.01 . 2 . . . . . . . . 6230 3 75 . 1 1 33 33 VAL HG23 H 1 0.8 0.01 . 2 . . . . . . . . 6230 3 76 . 1 1 34 34 VAL H H 1 7.52 0.01 . 1 . . . . . . . . 6230 3 77 . 1 1 34 34 VAL HA H 1 3.3 0.01 . 1 . . . . . . . . 6230 3 78 . 1 1 34 34 VAL HB H 1 1.02 0.01 . 1 . . . . . . . . 6230 3 79 . 1 1 34 34 VAL HG11 H 1 -0.04 0.01 . 2 . . . . . . . . 6230 3 80 . 1 1 34 34 VAL HG12 H 1 -0.04 0.01 . 2 . . . . . . . . 6230 3 81 . 1 1 34 34 VAL HG13 H 1 -0.04 0.01 . 2 . . . . . . . . 6230 3 82 . 1 1 34 34 VAL HG21 H 1 0.32 0.01 . 2 . . . . . . . . 6230 3 83 . 1 1 34 34 VAL HG22 H 1 0.32 0.01 . 2 . . . . . . . . 6230 3 84 . 1 1 34 34 VAL HG23 H 1 0.32 0.01 . 2 . . . . . . . . 6230 3 85 . 1 1 35 35 TYR H H 1 7.78 0.01 . 1 . . . . . . . . 6230 3 86 . 1 1 35 35 TYR HA H 1 2.99 0.01 . 1 . . . . . . . . 6230 3 87 . 1 1 35 35 TYR HB2 H 1 0.57 0.01 . 2 . . . . . . . . 6230 3 88 . 1 1 35 35 TYR HB3 H 1 2.18 0.01 . 2 . . . . . . . . 6230 3 89 . 1 1 35 35 TYR HD1 H 1 6.8 0.01 . 1 . . . . . . . . 6230 3 90 . 1 1 35 35 TYR HE2 H 1 7.1 0.01 . 1 . . . . . . . . 6230 3 91 . 1 1 35 35 TYR HH H 1 8.71 0.01 . 1 . . . . . . . . 6230 3 92 . 1 1 36 36 PRO HA H 1 3.89 0.01 . 1 . . . . . . . . 6230 3 93 . 1 1 37 37 TRP H H 1 7.88 0.01 . 1 . . . . . . . . 6230 3 94 . 1 1 37 37 TRP HA H 1 4.08 0.01 . 1 . . . . . . . . 6230 3 95 . 1 1 38 38 THR H H 1 8.46 0.01 . 2 . . . . . . . . 6230 3 96 . 1 1 38 38 THR HA H 1 3 0.01 . 1 . . . . . . . . 6230 3 97 . 1 1 38 38 THR HB H 1 3.56 0.01 . 1 . . . . . . . . 6230 3 98 . 1 1 38 38 THR HG21 H 1 0.58 0.01 . 1 . . . . . . . . 6230 3 99 . 1 1 38 38 THR HG22 H 1 0.58 0.01 . 1 . . . . . . . . 6230 3 100 . 1 1 38 38 THR HG23 H 1 0.58 0.01 . 1 . . . . . . . . 6230 3 101 . 1 1 39 39 GLN H H 1 8.01 0.01 . 1 . . . . . . . . 6230 3 102 . 1 1 39 39 GLN HA H 1 4.29 0.01 . 1 . . . . . . . . 6230 3 103 . 1 1 39 39 GLN HB2 H 1 2.5 0.01 . 2 . . . . . . . . 6230 3 104 . 1 1 39 39 GLN HB3 H 1 2.08 0.01 . 2 . . . . . . . . 6230 3 105 . 1 1 40 40 ARG H H 1 7.98 0.01 . 2 . . . . . . . . 6230 3 106 . 1 1 40 40 ARG HA H 1 3.8 0.01 . 1 . . . . . . . . 6230 3 107 . 1 1 41 41 PHE H H 1 6.72 0.01 . 1 . . . . . . . . 6230 3 108 . 1 1 41 41 PHE HA H 1 3.11 0.01 . 1 . . . . . . . . 6230 3 109 . 1 1 41 41 PHE HB2 H 1 0.95 0.01 . 2 . . . . . . . . 6230 3 110 . 1 1 41 41 PHE HB3 H 1 1.65 0.01 . 2 . . . . . . . . 6230 3 111 . 1 1 41 41 PHE HD1 H 1 5.88 0.01 . 1 . . . . . . . . 6230 3 112 . 1 1 41 41 PHE HE2 H 1 6.08 0.01 . 1 . . . . . . . . 6230 3 113 . 1 1 41 41 PHE HZ H 1 6.27 0.01 . 1 . . . . . . . . 6230 3 114 . 1 1 42 42 PHE H H 1 7.03 0.01 . 1 . . . . . . . . 6230 3 115 . 1 1 42 42 PHE HA H 1 4.1 0.01 . 1 . . . . . . . . 6230 3 116 . 1 1 42 42 PHE HB2 H 1 2.91 0.01 . 2 . . . . . . . . 6230 3 117 . 1 1 42 42 PHE HB3 H 1 3.2 0.01 . 2 . . . . . . . . 6230 3 118 . 1 1 42 42 PHE HD1 H 1 7.11 0.2 . 1 . . . . . . . . 6230 3 119 . 1 1 42 42 PHE HE2 H 1 9.51 0.2 . 1 . . . . . . . . 6230 3 120 . 1 1 42 42 PHE HZ H 1 14.59 0.4 . 1 . . . . . . . . 6230 3 121 . 1 1 43 43 GLU H H 1 7.92 0.01 . 1 . . . . . . . . 6230 3 122 . 1 1 43 43 GLU HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 123 . 1 1 43 43 GLU HB2 H 1 2.2 0.01 . 2 . . . . . . . . 6230 3 124 . 1 1 43 43 GLU HB3 H 1 1.98 0.01 . 2 . . . . . . . . 6230 3 125 . 1 1 44 44 SER H H 1 8 0.01 . 1 . . . . . . . . 6230 3 126 . 1 1 44 44 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 127 . 1 1 44 44 SER HB2 H 1 3.92 0.01 . 2 . . . . . . . . 6230 3 128 . 1 1 44 44 SER HB3 H 1 3.71 0.01 . 2 . . . . . . . . 6230 3 129 . 1 1 45 45 PHE H H 1 7.58 0.01 . 1 . . . . . . . . 6230 3 130 . 1 1 45 45 PHE HB2 H 1 3.26 0.01 . 2 . . . . . . . . 6230 3 131 . 1 1 45 45 PHE HB3 H 1 2.49 0.01 . 2 . . . . . . . . 6230 3 132 . 1 1 45 45 PHE HD1 H 1 7.1 0.01 . 1 . . . . . . . . 6230 3 133 . 1 1 45 45 PHE HE2 H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 134 . 1 1 45 45 PHE HZ H 1 7.39 0.01 . 1 . . . . . . . . 6230 3 135 . 1 1 46 46 GLY H H 1 8.6 0.01 . 1 . . . . . . . . 6230 3 136 . 1 1 46 46 GLY HA2 H 1 3.9 0.01 . 1 . . . . . . . . 6230 3 137 . 1 1 46 46 GLY HA3 H 1 3.78 0.01 . 1 . . . . . . . . 6230 3 138 . 1 1 47 47 ASP H H 1 8.11 0.01 . 1 . . . . . . . . 6230 3 139 . 1 1 47 47 ASP HB2 H 1 3.05 0.01 . 2 . . . . . . . . 6230 3 140 . 1 1 47 47 ASP HB3 H 1 2.76 0.01 . 2 . . . . . . . . 6230 3 141 . 1 1 48 48 LEU H H 1 8.36 0.01 . 1 . . . . . . . . 6230 3 142 . 1 1 48 48 LEU HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 143 . 1 1 49 49 SER H H 1 7.98 0.01 . 1 . . . . . . . . 6230 3 144 . 1 1 49 49 SER HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 145 . 1 1 49 49 SER HB2 H 1 3.2 0.01 . 2 . . . . . . . . 6230 3 146 . 1 1 49 49 SER HB3 H 1 3.8 0.01 . 2 . . . . . . . . 6230 3 147 . 1 1 50 50 THR H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 148 . 1 1 50 50 THR HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 149 . 1 1 50 50 THR HB H 1 4.42 0.01 . 1 . . . . . . . . 6230 3 150 . 1 1 50 50 THR HG21 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 151 . 1 1 50 50 THR HG22 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 152 . 1 1 50 50 THR HG23 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 153 . 1 1 51 51 PRO HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 154 . 1 1 52 52 ASP H H 1 8.3 0.01 . 1 . . . . . . . . 6230 3 155 . 1 1 52 52 ASP HB2 H 1 2.86 0.01 . 2 . . . . . . . . 6230 3 156 . 1 1 52 52 ASP HB3 H 1 2.58 0.01 . 2 . . . . . . . . 6230 3 157 . 1 1 53 53 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 6230 3 158 . 1 1 53 53 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 6230 3 159 . 1 1 53 53 ALA HB1 H 1 1.5 0.01 . 1 . . . . . . . . 6230 3 160 . 1 1 53 53 ALA HB2 H 1 1.5 0.01 . 1 . . . . . . . . 6230 3 161 . 1 1 53 53 ALA HB3 H 1 1.5 0.01 . 1 . . . . . . . . 6230 3 162 . 1 1 54 54 VAL H H 1 8.16 0.01 . 1 . . . . . . . . 6230 3 163 . 1 1 54 54 VAL HA H 1 3.94 0.01 . 1 . . . . . . . . 6230 3 164 . 1 1 54 54 VAL HB H 1 2.4 0.01 . 1 . . . . . . . . 6230 3 165 . 1 1 54 54 VAL HG11 H 1 1.08 0.01 . 2 . . . . . . . . 6230 3 166 . 1 1 54 54 VAL HG12 H 1 1.08 0.01 . 2 . . . . . . . . 6230 3 167 . 1 1 54 54 VAL HG13 H 1 1.08 0.01 . 2 . . . . . . . . 6230 3 168 . 1 1 54 54 VAL HG21 H 1 0.58 0.01 . 2 . . . . . . . . 6230 3 169 . 1 1 54 54 VAL HG22 H 1 0.58 0.01 . 2 . . . . . . . . 6230 3 170 . 1 1 54 54 VAL HG23 H 1 0.58 0.01 . 2 . . . . . . . . 6230 3 171 . 1 1 55 55 MET H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 172 . 1 1 55 55 MET HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 173 . 1 1 56 56 GLY H H 1 8.25 0.01 . 1 . . . . . . . . 6230 3 174 . 1 1 56 56 GLY HA2 H 1 4.1 0.01 . 1 . . . . . . . . 6230 3 175 . 1 1 56 56 GLY HA3 H 1 3.88 0.01 . 1 . . . . . . . . 6230 3 176 . 1 1 57 57 ASN H H 1 8.55 0.01 . 1 . . . . . . . . 6230 3 177 . 1 1 57 57 ASN HA H 1 4.6 0.01 . 1 . . . . . . . . 6230 3 178 . 1 1 57 57 ASN HB2 H 1 3.47 0.01 . 2 . . . . . . . . 6230 3 179 . 1 1 57 57 ASN HB3 H 1 3.05 0.01 . 2 . . . . . . . . 6230 3 180 . 1 1 58 58 PRO HA H 1 4.3 0.01 . 1 . . . . . . . . 6230 3 181 . 1 1 59 59 LYS H H 1 8.07 0.01 . 1 . . . . . . . . 6230 3 182 . 1 1 59 59 LYS HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 183 . 1 1 60 60 VAL H H 1 8.12 0.01 . 1 . . . . . . . . 6230 3 184 . 1 1 60 60 VAL HA H 1 5.2 0.01 . 1 . . . . . . . . 6230 3 185 . 1 1 60 60 VAL HB H 1 2.84 0.01 . 1 . . . . . . . . 6230 3 186 . 1 1 60 60 VAL HG11 H 1 2.57 0.01 . 2 . . . . . . . . 6230 3 187 . 1 1 60 60 VAL HG12 H 1 2.57 0.01 . 2 . . . . . . . . 6230 3 188 . 1 1 60 60 VAL HG13 H 1 2.57 0.01 . 2 . . . . . . . . 6230 3 189 . 1 1 60 60 VAL HG21 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 190 . 1 1 60 60 VAL HG22 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 191 . 1 1 60 60 VAL HG23 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 192 . 1 1 61 61 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 6230 3 193 . 1 1 61 61 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 3 194 . 1 1 62 62 ALA H H 1 8.75 0.01 . 1 . . . . . . . . 6230 3 195 . 1 1 62 62 ALA HA H 1 4.36 0.01 . 1 . . . . . . . . 6230 3 196 . 1 1 62 62 ALA HB1 H 1 1.63 0.01 . 1 . . . . . . . . 6230 3 197 . 1 1 62 62 ALA HB2 H 1 1.63 0.01 . 1 . . . . . . . . 6230 3 198 . 1 1 62 62 ALA HB3 H 1 1.63 0.01 . 1 . . . . . . . . 6230 3 199 . 1 1 63 63 HIS H H 1 8.92 0.01 . 1 . . . . . . . . 6230 3 200 . 1 1 63 63 HIS HA H 1 4.06 0.01 . 1 . . . . . . . . 6230 3 201 . 1 1 63 63 HIS HB2 H 1 3.89 0.01 . 2 . . . . . . . . 6230 3 202 . 1 1 63 63 HIS HB3 H 1 4.4 0.01 . 2 . . . . . . . . 6230 3 203 . 1 1 63 63 HIS HD2 H 1 14.55 0.3 . 1 . . . . . . . . 6230 3 204 . 1 1 63 63 HIS HE1 H 1 0.51 0.3 . 1 . . . . . . . . 6230 3 205 . 1 1 64 64 GLY H H 1 9.52 0.01 . 1 . . . . . . . . 6230 3 206 . 1 1 64 64 GLY HA2 H 1 4.4 0.01 . 1 . . . . . . . . 6230 3 207 . 1 1 64 64 GLY HA3 H 1 5 0.01 . 1 . . . . . . . . 6230 3 208 . 1 1 65 65 LYS H H 1 7.42 0.01 . 1 . . . . . . . . 6230 3 209 . 1 1 65 65 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 6230 3 210 . 1 1 66 66 LYS H H 1 6.75 0.01 . 1 . . . . . . . . 6230 3 211 . 1 1 66 66 LYS HA H 1 2.72 0.01 . 1 . . . . . . . . 6230 3 212 . 1 1 66 66 LYS HB2 H 1 -0.78 0.01 . 2 . . . . . . . . 6230 3 213 . 1 1 66 66 LYS HB3 H 1 0.71 0.01 . 2 . . . . . . . . 6230 3 214 . 1 1 66 66 LYS HG2 H 1 0.56 0.01 . 4 . . . . . . . . 6230 3 215 . 1 1 66 66 LYS HG3 H 1 0.45 0.01 . 4 . . . . . . . . 6230 3 216 . 1 1 66 66 LYS HE2 H 1 2.05 0.01 . 4 . . . . . . . . 6230 3 217 . 1 1 66 66 LYS HE3 H 1 2.25 0.01 . 4 . . . . . . . . 6230 3 218 . 1 1 67 67 VAL H H 1 6.72 0.01 . 1 . . . . . . . . 6230 3 219 . 1 1 67 67 VAL HA H 1 -0.65 0.01 . 1 . . . . . . . . 6230 3 220 . 1 1 67 67 VAL HB H 1 1.8 0.01 . 1 . . . . . . . . 6230 3 221 . 1 1 67 67 VAL HG11 H 1 0.22 0.3 . 1 . . . . . . . . 6230 3 222 . 1 1 67 67 VAL HG12 H 1 0.22 0.3 . 1 . . . . . . . . 6230 3 223 . 1 1 67 67 VAL HG13 H 1 0.22 0.3 . 1 . . . . . . . . 6230 3 224 . 1 1 67 67 VAL HG21 H 1 0.55 0.3 . 1 . . . . . . . . 6230 3 225 . 1 1 67 67 VAL HG22 H 1 0.55 0.3 . 1 . . . . . . . . 6230 3 226 . 1 1 67 67 VAL HG23 H 1 0.55 0.3 . 1 . . . . . . . . 6230 3 227 . 1 1 68 68 LEU H H 1 7.95 0.01 . 1 . . . . . . . . 6230 3 228 . 1 1 68 68 LEU HA H 1 3.83 0.01 . 1 . . . . . . . . 6230 3 229 . 1 1 69 69 GLY H H 1 7.58 0.01 . 1 . . . . . . . . 6230 3 230 . 1 1 69 69 GLY HA2 H 1 3.8 0.01 . 2 . . . . . . . . 6230 3 231 . 1 1 69 69 GLY HA3 H 1 3.25 0.01 . 2 . . . . . . . . 6230 3 232 . 1 1 70 70 ALA H H 1 6.43 0.01 . 1 . . . . . . . . 6230 3 233 . 1 1 70 70 ALA HA H 1 3.75 0.01 . 1 . . . . . . . . 6230 3 234 . 1 1 70 70 ALA HB1 H 1 -0.07 0.01 . 1 . . . . . . . . 6230 3 235 . 1 1 70 70 ALA HB2 H 1 -0.07 0.01 . 1 . . . . . . . . 6230 3 236 . 1 1 70 70 ALA HB3 H 1 -0.07 0.01 . 1 . . . . . . . . 6230 3 237 . 1 1 71 71 PHE H H 1 7.45 0.01 . 1 . . . . . . . . 6230 3 238 . 1 1 71 71 PHE HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 3 239 . 1 1 72 72 SER H H 1 7.86 0.01 . 1 . . . . . . . . 6230 3 240 . 1 1 72 72 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 3 241 . 1 1 72 72 SER HB3 H 1 3.83 0.01 . 2 . . . . . . . . 6230 3 242 . 1 1 73 73 ASP H H 1 7.78 0.01 . 1 . . . . . . . . 6230 3 243 . 1 1 73 73 ASP HA H 1 4.28 0.01 . 1 . . . . . . . . 6230 3 244 . 1 1 73 73 ASP HB2 H 1 2.4 0.01 . 2 . . . . . . . . 6230 3 245 . 1 1 73 73 ASP HB3 H 1 2.25 0.01 . 2 . . . . . . . . 6230 3 246 . 1 1 74 74 GLY H H 1 7.68 0.01 . 1 . . . . . . . . 6230 3 247 . 1 1 74 74 GLY HA2 H 1 3.5 0.01 . 1 . . . . . . . . 6230 3 248 . 1 1 74 74 GLY HA3 H 1 3.28 0.01 . 1 . . . . . . . . 6230 3 249 . 1 1 75 75 LEU H H 1 7.63 0.01 . 1 . . . . . . . . 6230 3 250 . 1 1 75 75 LEU HA H 1 3.63 0.01 . 1 . . . . . . . . 6230 3 251 . 1 1 76 76 ALA H H 1 7.38 0.01 . 1 . . . . . . . . 6230 3 252 . 1 1 76 76 ALA HA H 1 3.9 0.01 . 1 . . . . . . . . 6230 3 253 . 1 1 76 76 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 6230 3 254 . 1 1 76 76 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 6230 3 255 . 1 1 76 76 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 6230 3 256 . 1 1 77 77 HIS H H 1 7.65 0.01 . 1 . . . . . . . . 6230 3 257 . 1 1 77 77 HIS HB2 H 1 2.7 0.01 . 2 . . . . . . . . 6230 3 258 . 1 1 77 77 HIS HB3 H 1 2.08 0.01 . 2 . . . . . . . . 6230 3 259 . 1 1 77 77 HIS HD2 H 1 7.38 0.01 . 1 . . . . . . . . 6230 3 260 . 1 1 78 78 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 6230 3 261 . 1 1 78 78 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 6230 3 262 . 1 1 79 79 ASP H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 263 . 1 1 79 79 ASP HA H 1 4.95 0.01 . 1 . . . . . . . . 6230 3 264 . 1 1 79 79 ASP HB2 H 1 2.9 0.01 . 2 . . . . . . . . 6230 3 265 . 1 1 79 79 ASP HB3 H 1 2.7 0.01 . 2 . . . . . . . . 6230 3 266 . 1 1 80 80 ASN H H 1 8.3 0.01 . 1 . . . . . . . . 6230 3 267 . 1 1 80 80 ASN HA H 1 5 0.01 . 1 . . . . . . . . 6230 3 268 . 1 1 80 80 ASN HB2 H 1 2.53 0.01 . 2 . . . . . . . . 6230 3 269 . 1 1 80 80 ASN HB3 H 1 2.7 0.01 . 2 . . . . . . . . 6230 3 270 . 1 1 81 81 LEU H H 1 8.28 0.01 . 1 . . . . . . . . 6230 3 271 . 1 1 81 81 LEU HA H 1 3.92 0.01 . 1 . . . . . . . . 6230 3 272 . 1 1 82 82 LYS H H 1 7.73 0.01 . 1 . . . . . . . . 6230 3 273 . 1 1 82 82 LYS HA H 1 4.2 0.01 . 1 . . . . . . . . 6230 3 274 . 1 1 83 83 GLY H H 1 8.35 0.01 . 1 . . . . . . . . 6230 3 275 . 1 1 83 83 GLY HA2 H 1 3.92 0.01 . 1 . . . . . . . . 6230 3 276 . 1 1 83 83 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 6230 3 277 . 1 1 84 84 THR H H 1 8 0.01 . 1 . . . . . . . . 6230 3 278 . 1 1 84 84 THR HA H 1 3.82 0.01 . 1 . . . . . . . . 6230 3 279 . 1 1 84 84 THR HB H 1 2.9 0.01 . 1 . . . . . . . . 6230 3 280 . 1 1 84 84 THR HG21 H 1 0.56 0.01 . 1 . . . . . . . . 6230 3 281 . 1 1 84 84 THR HG22 H 1 0.56 0.01 . 1 . . . . . . . . 6230 3 282 . 1 1 84 84 THR HG23 H 1 0.56 0.01 . 1 . . . . . . . . 6230 3 283 . 1 1 85 85 PHE H H 1 8.39 0.01 . 1 . . . . . . . . 6230 3 284 . 1 1 85 85 PHE HA H 1 4.52 0.01 . 1 . . . . . . . . 6230 3 285 . 1 1 86 86 ALA H H 1 8.67 0.01 . 1 . . . . . . . . 6230 3 286 . 1 1 86 86 ALA HA H 1 4.25 0.01 . 1 . . . . . . . . 6230 3 287 . 1 1 86 86 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 6230 3 288 . 1 1 86 86 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 6230 3 289 . 1 1 86 86 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 6230 3 290 . 1 1 87 87 THR H H 1 8.78 0.01 . 1 . . . . . . . . 6230 3 291 . 1 1 87 87 THR HA H 1 4.18 0.01 . 1 . . . . . . . . 6230 3 292 . 1 1 87 87 THR HB H 1 4.04 0.01 . 1 . . . . . . . . 6230 3 293 . 1 1 87 87 THR HG21 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 294 . 1 1 87 87 THR HG22 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 295 . 1 1 87 87 THR HG23 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 296 . 1 1 88 88 LEU H H 1 9.43 0.01 . 1 . . . . . . . . 6230 3 297 . 1 1 88 88 LEU HA H 1 7.68 0.01 . 1 . . . . . . . . 6230 3 298 . 1 1 88 88 LEU HB2 H 1 7.08 0.01 . 1 . . . . . . . . 6230 3 299 . 1 1 88 88 LEU HB3 H 1 3.25 0.01 . 1 . . . . . . . . 6230 3 300 . 1 1 88 88 LEU HG H 1 3.2 0.01 . 1 . . . . . . . . 6230 3 301 . 1 1 88 88 LEU HD11 H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 302 . 1 1 88 88 LEU HD12 H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 303 . 1 1 88 88 LEU HD13 H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 304 . 1 1 88 88 LEU HD21 H 1 1.79 0.01 . 1 . . . . . . . . 6230 3 305 . 1 1 88 88 LEU HD22 H 1 1.79 0.01 . 1 . . . . . . . . 6230 3 306 . 1 1 88 88 LEU HD23 H 1 1.79 0.01 . 1 . . . . . . . . 6230 3 307 . 1 1 89 89 SER H H 1 11.25 0.01 . 1 . . . . . . . . 6230 3 308 . 1 1 89 89 SER HA H 1 7.07 0.01 . 1 . . . . . . . . 6230 3 309 . 1 1 89 89 SER HB2 H 1 5.21 0.01 . 1 . . . . . . . . 6230 3 310 . 1 1 89 89 SER HB3 H 1 5.45 0.01 . 1 . . . . . . . . 6230 3 311 . 1 1 90 90 GLU H H 1 9.28 0.01 . 1 . . . . . . . . 6230 3 312 . 1 1 90 90 GLU HA H 1 4.95 0.01 . 1 . . . . . . . . 6230 3 313 . 1 1 90 90 GLU HB2 H 1 3.2 0.01 . 1 . . . . . . . . 6230 3 314 . 1 1 90 90 GLU HB3 H 1 3.1 0.01 . 1 . . . . . . . . 6230 3 315 . 1 1 91 91 LEU H H 1 9.96 0.01 . 1 . . . . . . . . 6230 3 316 . 1 1 91 91 LEU HA H 1 5.7 0.01 . 1 . . . . . . . . 6230 3 317 . 1 1 91 91 LEU HB2 H 1 6.2 0.01 . 1 . . . . . . . . 6230 3 318 . 1 1 91 91 LEU HB3 H 1 3.85 0.01 . 1 . . . . . . . . 6230 3 319 . 1 1 91 91 LEU HG H 1 0.78 0.01 . 1 . . . . . . . . 6230 3 320 . 1 1 91 91 LEU HD11 H 1 2.85 0.01 . 1 . . . . . . . . 6230 3 321 . 1 1 91 91 LEU HD12 H 1 2.85 0.01 . 1 . . . . . . . . 6230 3 322 . 1 1 91 91 LEU HD13 H 1 2.85 0.01 . 1 . . . . . . . . 6230 3 323 . 1 1 91 91 LEU HD21 H 1 1.75 0.01 . 1 . . . . . . . . 6230 3 324 . 1 1 91 91 LEU HD22 H 1 1.75 0.01 . 1 . . . . . . . . 6230 3 325 . 1 1 91 91 LEU HD23 H 1 1.75 0.01 . 1 . . . . . . . . 6230 3 326 . 1 1 92 92 HIS H H 1 13.34 0.1 . 1 . . . . . . . . 6230 3 327 . 1 1 92 92 HIS HA H 1 7.62 0.4 . 1 . . . . . . . . 6230 3 328 . 1 1 92 92 HIS HB2 H 1 9.6 0.3 . 1 . . . . . . . . 6230 3 329 . 1 1 92 92 HIS HB3 H 1 6.47 0.6 . 1 . . . . . . . . 6230 3 330 . 1 1 92 92 HIS HD2 H 1 -5.59 0.4 . 1 . . . . . . . . 6230 3 331 . 1 1 92 92 HIS HE1 H 1 20.68 3 . 1 . . . . . . . . 6230 3 332 . 1 1 92 92 HIS HE2 H 1 21.85 0.3 . 1 . . . . . . . . 6230 3 333 . 1 1 93 93 CYS H H 1 10.53 0.01 . 1 . . . . . . . . 6230 3 334 . 1 1 93 93 CYS HA H 1 5.24 0.01 . 1 . . . . . . . . 6230 3 335 . 1 1 93 93 CYS HB2 H 1 2.03 0.01 . 1 . . . . . . . . 6230 3 336 . 1 1 93 93 CYS HB3 H 1 3.21 0.01 . 1 . . . . . . . . 6230 3 337 . 1 1 94 94 ASP H H 1 8.38 0.01 . 1 . . . . . . . . 6230 3 338 . 1 1 94 94 ASP HB2 H 1 3.2 0.01 . 1 . . . . . . . . 6230 3 339 . 1 1 94 94 ASP HB3 H 1 3.07 0.01 . 1 . . . . . . . . 6230 3 340 . 1 1 95 95 LYS H H 1 8.2 0.01 . 1 . . . . . . . . 6230 3 341 . 1 1 95 95 LYS HA H 1 5 0.01 . 1 . . . . . . . . 6230 3 342 . 1 1 96 96 LEU H H 1 9.48 0.01 . 1 . . . . . . . . 6230 3 343 . 1 1 96 96 LEU HA H 1 3.93 0.01 . 1 . . . . . . . . 6230 3 344 . 1 1 96 96 LEU HB2 H 1 0.5 0.01 . 1 . . . . . . . . 6230 3 345 . 1 1 96 96 LEU HB3 H 1 1.01 0.01 . 1 . . . . . . . . 6230 3 346 . 1 1 96 96 LEU HG H 1 2.2 0.01 . 1 . . . . . . . . 6230 3 347 . 1 1 96 96 LEU HD11 H 1 0.2 0.01 . 1 . . . . . . . . 6230 3 348 . 1 1 96 96 LEU HD12 H 1 0.2 0.01 . 1 . . . . . . . . 6230 3 349 . 1 1 96 96 LEU HD13 H 1 0.2 0.01 . 1 . . . . . . . . 6230 3 350 . 1 1 96 96 LEU HD21 H 1 0.72 0.01 . 1 . . . . . . . . 6230 3 351 . 1 1 96 96 LEU HD22 H 1 0.72 0.01 . 1 . . . . . . . . 6230 3 352 . 1 1 96 96 LEU HD23 H 1 0.72 0.01 . 1 . . . . . . . . 6230 3 353 . 1 1 97 97 HIS H H 1 8.17 0.01 . 1 . . . . . . . . 6230 3 354 . 1 1 97 97 HIS HA H 1 4.27 0.01 . 1 . . . . . . . . 6230 3 355 . 1 1 97 97 HIS HB2 H 1 2.87 0.01 . 2 . . . . . . . . 6230 3 356 . 1 1 97 97 HIS HB3 H 1 2.59 0.01 . 2 . . . . . . . . 6230 3 357 . 1 1 97 97 HIS HD2 H 1 7.1 0.01 . 1 . . . . . . . . 6230 3 358 . 1 1 97 97 HIS HE1 H 1 8.48 0.01 . 1 . . . . . . . . 6230 3 359 . 1 1 98 98 VAL H H 1 7.6 0.01 . 1 . . . . . . . . 6230 3 360 . 1 1 98 98 VAL HA H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 361 . 1 1 98 98 VAL HB H 1 -0.11 0.01 . 1 . . . . . . . . 6230 3 362 . 1 1 98 98 VAL HG11 H 1 -3.7 0.3 . 1 . . . . . . . . 6230 3 363 . 1 1 98 98 VAL HG12 H 1 -3.7 0.3 . 1 . . . . . . . . 6230 3 364 . 1 1 98 98 VAL HG13 H 1 -3.7 0.3 . 1 . . . . . . . . 6230 3 365 . 1 1 98 98 VAL HG21 H 1 -3.8 0.3 . 1 . . . . . . . . 6230 3 366 . 1 1 98 98 VAL HG22 H 1 -3.8 0.3 . 1 . . . . . . . . 6230 3 367 . 1 1 98 98 VAL HG23 H 1 -3.8 0.3 . 1 . . . . . . . . 6230 3 368 . 1 1 99 99 ASP H H 1 6.82 0.01 . 1 . . . . . . . . 6230 3 369 . 1 1 99 99 ASP HA H 1 4.44 0.01 . 1 . . . . . . . . 6230 3 370 . 1 1 99 99 ASP HB2 H 1 2.19 0.01 . 1 . . . . . . . . 6230 3 371 . 1 1 99 99 ASP HB3 H 1 2.19 0.01 . 1 . . . . . . . . 6230 3 372 . 1 1 100 100 PRO HA H 1 4.35 0.01 . 1 . . . . . . . . 6230 3 373 . 1 1 101 101 GLU H H 1 7.55 0.01 . 1 . . . . . . . . 6230 3 374 . 1 1 101 101 GLU HA H 1 3.64 0.01 . 1 . . . . . . . . 6230 3 375 . 1 1 101 101 GLU HB2 H 1 1.74 0.01 . 2 . . . . . . . . 6230 3 376 . 1 1 101 101 GLU HB3 H 1 1.89 0.01 . 2 . . . . . . . . 6230 3 377 . 1 1 102 102 ASN H H 1 7.29 0.01 . 1 . . . . . . . . 6230 3 378 . 1 1 102 102 ASN HA H 1 3.47 0.01 . 1 . . . . . . . . 6230 3 379 . 1 1 102 102 ASN HB2 H 1 1.21 0.01 . 2 . . . . . . . . 6230 3 380 . 1 1 102 102 ASN HB3 H 1 0.98 0.01 . 2 . . . . . . . . 6230 3 381 . 1 1 103 103 PHE H H 1 6.7 0.01 . 1 . . . . . . . . 6230 3 382 . 1 1 103 103 PHE HA H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 383 . 1 1 103 103 PHE HB2 H 1 2.11 0.01 . 2 . . . . . . . . 6230 3 384 . 1 1 103 103 PHE HB3 H 1 1.95 0.01 . 2 . . . . . . . . 6230 3 385 . 1 1 103 103 PHE HD1 H 1 4.38 0.01 . 1 . . . . . . . . 6230 3 386 . 1 1 103 103 PHE HE2 H 1 4.49 0.01 . 1 . . . . . . . . 6230 3 387 . 1 1 104 104 ARG H H 1 7.9 0.01 . 1 . . . . . . . . 6230 3 388 . 1 1 104 104 ARG HA H 1 3.82 0.01 . 1 . . . . . . . . 6230 3 389 . 1 1 105 105 LEU H H 1 7.66 0.01 . 1 . . . . . . . . 6230 3 390 . 1 1 105 105 LEU HA H 1 3.68 0.01 . 1 . . . . . . . . 6230 3 391 . 1 1 106 106 LEU H H 1 7.4 0.01 . 1 . . . . . . . . 6230 3 392 . 1 1 106 106 LEU HA H 1 3.7 0.01 . 1 . . . . . . . . 6230 3 393 . 1 1 107 107 GLY H H 1 7.85 0.01 . 1 . . . . . . . . 6230 3 394 . 1 1 107 107 GLY HA2 H 1 3.8 0.01 . 1 . . . . . . . . 6230 3 395 . 1 1 107 107 GLY HA3 H 1 3.52 0.01 . 1 . . . . . . . . 6230 3 396 . 1 1 108 108 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 397 . 1 1 108 108 ASN HA H 1 4.38 0.01 . 1 . . . . . . . . 6230 3 398 . 1 1 108 108 ASN HB2 H 1 2.76 0.01 . 2 . . . . . . . . 6230 3 399 . 1 1 108 108 ASN HB3 H 1 2.44 0.01 . 2 . . . . . . . . 6230 3 400 . 1 1 133 133 VAL H H 1 7.81 0.01 . 1 . . . . . . . . 6230 3 401 . 1 1 133 133 VAL HA H 1 3.42 0.01 . 1 . . . . . . . . 6230 3 402 . 1 1 133 133 VAL HB H 1 2.17 0.01 . 1 . . . . . . . . 6230 3 403 . 1 1 133 133 VAL HG11 H 1 0.75 0.01 . 2 . . . . . . . . 6230 3 404 . 1 1 133 133 VAL HG12 H 1 0.75 0.01 . 2 . . . . . . . . 6230 3 405 . 1 1 133 133 VAL HG13 H 1 0.75 0.01 . 2 . . . . . . . . 6230 3 406 . 1 1 133 133 VAL HG21 H 1 0.24 0.01 . 2 . . . . . . . . 6230 3 407 . 1 1 133 133 VAL HG22 H 1 0.24 0.01 . 2 . . . . . . . . 6230 3 408 . 1 1 133 133 VAL HG23 H 1 0.24 0.01 . 2 . . . . . . . . 6230 3 409 . 1 1 134 134 VAL H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 410 . 1 1 134 134 VAL HA H 1 3.75 0.01 . 1 . . . . . . . . 6230 3 411 . 1 1 134 134 VAL HB H 1 2.22 0.01 . 1 . . . . . . . . 6230 3 412 . 1 1 134 134 VAL HG11 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 413 . 1 1 134 134 VAL HG12 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 414 . 1 1 134 134 VAL HG13 H 1 1.2 0.01 . 2 . . . . . . . . 6230 3 415 . 1 1 134 134 VAL HG21 H 1 1.4 0.01 . 2 . . . . . . . . 6230 3 416 . 1 1 134 134 VAL HG22 H 1 1.4 0.01 . 2 . . . . . . . . 6230 3 417 . 1 1 134 134 VAL HG23 H 1 1.4 0.01 . 2 . . . . . . . . 6230 3 418 . 1 1 135 135 ALA H H 1 7.62 0.01 . 1 . . . . . . . . 6230 3 419 . 1 1 135 135 ALA HA H 1 3.92 0.01 . 1 . . . . . . . . 6230 3 420 . 1 1 135 135 ALA HB1 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 421 . 1 1 135 135 ALA HB2 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 422 . 1 1 135 135 ALA HB3 H 1 1.2 0.01 . 1 . . . . . . . . 6230 3 423 . 1 1 136 136 GLY H H 1 8 0.01 . 1 . . . . . . . . 6230 3 424 . 1 1 136 136 GLY HA2 H 1 4.03 0.01 . 1 . . . . . . . . 6230 3 425 . 1 1 136 136 GLY HA3 H 1 3.66 0.01 . 1 . . . . . . . . 6230 3 426 . 1 1 137 137 VAL H H 1 7.78 0.01 . 1 . . . . . . . . 6230 3 427 . 1 1 137 137 VAL HA H 1 2.94 0.01 . 1 . . . . . . . . 6230 3 428 . 1 1 137 137 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 6230 3 429 . 1 1 137 137 VAL HG11 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 3 430 . 1 1 137 137 VAL HG12 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 3 431 . 1 1 137 137 VAL HG13 H 1 -0.45 0.01 . 1 . . . . . . . . 6230 3 432 . 1 1 137 137 VAL HG21 H 1 0.6 0.01 . 1 . . . . . . . . 6230 3 433 . 1 1 137 137 VAL HG22 H 1 0.6 0.01 . 1 . . . . . . . . 6230 3 434 . 1 1 137 137 VAL HG23 H 1 0.6 0.01 . 1 . . . . . . . . 6230 3 435 . 1 1 138 138 ALA H H 1 8.05 0.01 . 1 . . . . . . . . 6230 3 436 . 1 1 138 138 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 6230 3 437 . 1 1 138 138 ALA HB1 H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 438 . 1 1 138 138 ALA HB2 H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 439 . 1 1 138 138 ALA HB3 H 1 1.6 0.01 . 1 . . . . . . . . 6230 3 440 . 1 1 139 139 ASN H H 1 8.25 0.01 . 1 . . . . . . . . 6230 3 441 . 1 1 139 139 ASN HA H 1 4.6 0.01 . 1 . . . . . . . . 6230 3 442 . 1 1 139 139 ASN HB2 H 1 2.9 0.01 . 2 . . . . . . . . 6230 3 443 . 1 1 139 139 ASN HB3 H 1 2.55 0.01 . 2 . . . . . . . . 6230 3 444 . 1 1 140 140 ALA H H 1 8.38 0.01 . 1 . . . . . . . . 6230 3 445 . 1 1 140 140 ALA HA H 1 4.32 0.01 . 1 . . . . . . . . 6230 3 446 . 1 1 140 140 ALA HB1 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 447 . 1 1 140 140 ALA HB2 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 448 . 1 1 140 140 ALA HB3 H 1 1.9 0.01 . 1 . . . . . . . . 6230 3 449 . 1 1 141 141 LEU H H 1 8.7 0.01 . 1 . . . . . . . . 6230 3 450 . 1 1 141 141 LEU HA H 1 5.19 0.01 . 1 . . . . . . . . 6230 3 451 . 1 1 141 141 LEU HB2 H 1 4.25 0.01 . 1 . . . . . . . . 6230 3 452 . 1 1 141 141 LEU HB3 H 1 1.68 0.01 . 1 . . . . . . . . 6230 3 453 . 1 1 141 141 LEU HG H 1 2.16 0.01 . 1 . . . . . . . . 6230 3 454 . 1 1 141 141 LEU HD11 H 1 0.23 0.01 . 1 . . . . . . . . 6230 3 455 . 1 1 141 141 LEU HD12 H 1 0.23 0.01 . 1 . . . . . . . . 6230 3 456 . 1 1 141 141 LEU HD13 H 1 0.23 0.01 . 1 . . . . . . . . 6230 3 457 . 1 1 141 141 LEU HD21 H 1 1.92 0.01 . 1 . . . . . . . . 6230 3 458 . 1 1 141 141 LEU HD22 H 1 1.92 0.01 . 1 . . . . . . . . 6230 3 459 . 1 1 141 141 LEU HD23 H 1 1.92 0.01 . 1 . . . . . . . . 6230 3 460 . 1 1 142 142 ALA H H 1 8.88 0.01 . 1 . . . . . . . . 6230 3 461 . 1 1 142 142 ALA HA H 1 5.18 0.01 . 1 . . . . . . . . 6230 3 462 . 1 1 142 142 ALA HB1 H 1 2.25 0.01 . 1 . . . . . . . . 6230 3 463 . 1 1 142 142 ALA HB2 H 1 2.25 0.01 . 1 . . . . . . . . 6230 3 464 . 1 1 142 142 ALA HB3 H 1 2.25 0.01 . 1 . . . . . . . . 6230 3 465 . 1 1 143 143 HIS H H 1 8.69 0.01 . 1 . . . . . . . . 6230 3 466 . 1 1 143 143 HIS HA H 1 4.25 0.01 . 1 . . . . . . . . 6230 3 467 . 1 1 143 143 HIS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 6230 3 468 . 1 1 143 143 HIS HB3 H 1 3.02 0.01 . 2 . . . . . . . . 6230 3 469 . 1 1 143 143 HIS HD2 H 1 7.49 0.01 . 1 . . . . . . . . 6230 3 470 . 1 1 143 143 HIS HE1 H 1 8.28 0.01 . 1 . . . . . . . . 6230 3 471 . 1 1 144 144 LYS H H 1 8.6 0.01 . 1 . . . . . . . . 6230 3 472 . 1 1 144 144 LYS HA H 1 4.8 0.01 . 1 . . . . . . . . 6230 3 473 . 1 1 145 145 TYR H H 1 8.26 0.01 . 1 . . . . . . . . 6230 3 474 . 1 1 145 145 TYR HB2 H 1 3.25 0.01 . 2 . . . . . . . . 6230 3 475 . 1 1 145 145 TYR HB3 H 1 3.1 0.01 . 2 . . . . . . . . 6230 3 476 . 1 1 145 145 TYR HD1 H 1 7.21 0.01 . 1 . . . . . . . . 6230 3 477 . 1 1 145 145 TYR HE2 H 1 7.05 0.01 . 1 . . . . . . . . 6230 3 478 . 1 1 145 145 TYR HH H 1 9.12 0.01 . 1 . . . . . . . . 6230 3 479 . 1 1 146 146 HIS H H 1 8.12 0.01 . 1 . . . . . . . . 6230 3 480 . 1 1 146 146 HIS HA H 1 4.32 0.01 . 1 . . . . . . . . 6230 3 481 . 1 1 146 146 HIS HB2 H 1 2.86 0.01 . 2 . . . . . . . . 6230 3 482 . 1 1 146 146 HIS HB3 H 1 2.8 0.01 . 2 . . . . . . . . 6230 3 483 . 1 1 146 146 HIS HD1 H 1 7.32 0.01 . 1 . . . . . . . . 6230 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 214 6230 3 1 215 6230 3 1 216 6230 3 1 217 6230 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 6230 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $bHb_tetramer_sample . 6230 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 . 5 2 1 1 HEM_ox 1HMB H 1 15.27 0.2 . 1 . . . . . . . . 6230 4 2 . 5 2 1 1 HEM_ox 2HMB H 1 15.27 0.2 . 1 . . . . . . . . 6230 4 3 . 5 2 1 1 HEM_ox 3HMB H 1 15.27 0.2 . 1 . . . . . . . . 6230 4 4 . 5 2 1 1 HEM_ox 1HMC H 1 8.73 0.2 . 1 . . . . . . . . 6230 4 5 . 5 2 1 1 HEM_ox 2HMC H 1 8.73 0.2 . 1 . . . . . . . . 6230 4 6 . 5 2 1 1 HEM_ox 3HMC H 1 8.73 0.2 . 1 . . . . . . . . 6230 4 7 . 5 2 1 1 HEM_ox 1HMD H 1 21.07 0.2 . 1 . . . . . . . . 6230 4 8 . 5 2 1 1 HEM_ox 2HMD H 1 21.07 0.2 . 1 . . . . . . . . 6230 4 9 . 5 2 1 1 HEM_ox 3HMD H 1 21.07 0.2 . 1 . . . . . . . . 6230 4 10 . 5 2 1 1 HEM_ox 1HMA H 1 9.14 0.2 . 1 . . . . . . . . 6230 4 11 . 5 2 1 1 HEM_ox 2HMA H 1 9.14 0.2 . 1 . . . . . . . . 6230 4 12 . 5 2 1 1 HEM_ox 3HMA H 1 9.14 0.2 . 1 . . . . . . . . 6230 4 13 . 5 2 1 1 HEM_ox HAB H 1 13.61 0.2 . 1 . . . . . . . . 6230 4 14 . 5 2 1 1 HEM_ox 1HBB H 1 -4.68 0.2 . 1 . . . . . . . . 6230 4 15 . 5 2 1 1 HEM_ox 2HBB H 1 -4.39 0.2 . 1 . . . . . . . . 6230 4 16 . 5 2 1 1 HEM_ox HAC H 1 5.9 0.2 . 1 . . . . . . . . 6230 4 17 . 5 2 1 1 HEM_ox 1HBC H 1 -1.15 0.2 . 1 . . . . . . . . 6230 4 18 . 5 2 1 1 HEM_ox 2HBC H 1 0.04 0.2 . 1 . . . . . . . . 6230 4 19 . 5 2 1 1 HEM_ox 1HAD H 1 15.14 0.2 . 1 . . . . . . . . 6230 4 20 . 5 2 1 1 HEM_ox 2HAD H 1 7.42 0.2 . 1 . . . . . . . . 6230 4 21 . 5 2 1 1 HEM_ox 1HBD H 1 0.07 0.2 . 1 . . . . . . . . 6230 4 22 . 5 2 1 1 HEM_ox 2HBD H 1 -1.81 0.2 . 1 . . . . . . . . 6230 4 23 . 5 2 1 1 HEM_ox 1HAA H 1 1.4 0.2 . 1 . . . . . . . . 6230 4 24 . 5 2 1 1 HEM_ox 2HAA H 1 2.24 0.2 . 1 . . . . . . . . 6230 4 25 . 5 2 1 1 HEM_ox 1HBA H 1 -0.74 0.2 . 1 . . . . . . . . 6230 4 26 . 5 2 1 1 HEM_ox 2HBA H 1 -0.58 0.2 . 1 . . . . . . . . 6230 4 27 . 5 2 1 1 HEM_ox HHC H 1 0.75 0.4 . 1 . . . . . . . . 6230 4 28 . 5 2 1 1 HEM_ox HHD H 1 3.47 0.4 . 1 . . . . . . . . 6230 4 29 . 5 2 1 1 HEM_ox HHA H 1 3.93 0.4 . 1 . . . . . . . . 6230 4 30 . 5 2 1 1 HEM_ox HHB H 1 1.42 0.4 . 1 . . . . . . . . 6230 4 stop_ save_