################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6681 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6681 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 TYR HA H 1 4.276 0.001 . 1 . . . . . . . . 6681 1 2 . 1 1 1 1 TYR HB2 H 1 3.294 0.002 . 1 . . . . . . . . 6681 1 3 . 1 1 1 1 TYR HB3 H 1 3.152 0.001 . 1 . . . . . . . . 6681 1 4 . 1 1 2 2 ALA H H 1 8.517 0.002 . 1 . . . . . . . . 6681 1 5 . 1 1 2 2 ALA HA H 1 4.458 0.001 . 1 . . . . . . . . 6681 1 6 . 1 1 2 2 ALA HB1 H 1 1.496 0.001 . 1 . . . . . . . . 6681 1 7 . 1 1 2 2 ALA HB2 H 1 1.496 0.001 . 1 . . . . . . . . 6681 1 8 . 1 1 2 2 ALA HB3 H 1 1.496 0.001 . 1 . . . . . . . . 6681 1 9 . 1 1 3 3 GLU H H 1 8.418 0.001 . 1 . . . . . . . . 6681 1 10 . 1 1 3 3 GLU HA H 1 4.386 0.001 . 1 . . . . . . . . 6681 1 11 . 1 1 3 3 GLU HB2 H 1 2.212 0.000 . 1 . . . . . . . . 6681 1 12 . 1 1 3 3 GLU HB3 H 1 2.151 0.000 . 1 . . . . . . . . 6681 1 13 . 1 1 3 3 GLU HG2 H 1 2.593 0.000 . 1 . . . . . . . . 6681 1 14 . 1 1 3 3 GLU HG3 H 1 2.593 0.000 . 1 . . . . . . . . 6681 1 15 . 1 1 4 4 GLY H H 1 8.410 0.002 . 1 . . . . . . . . 6681 1 16 . 1 1 4 4 GLY HA2 H 1 4.076 0.001 . 1 . . . . . . . . 6681 1 17 . 1 1 4 4 GLY HA3 H 1 4.016 0.002 . 1 . . . . . . . . 6681 1 18 . 1 1 5 5 THR H H 1 7.854 0.001 . 1 . . . . . . . . 6681 1 19 . 1 1 5 5 THR HA H 1 4.290 0.001 . 1 . . . . . . . . 6681 1 20 . 1 1 5 5 THR HG21 H 1 1.273 0.000 . 1 . . . . . . . . 6681 1 21 . 1 1 5 5 THR HG22 H 1 1.273 0.000 . 1 . . . . . . . . 6681 1 22 . 1 1 5 5 THR HG23 H 1 1.273 0.000 . 1 . . . . . . . . 6681 1 23 . 1 1 6 6 PHE H H 1 8.065 0.000 . 1 . . . . . . . . 6681 1 24 . 1 1 6 6 PHE HA H 1 4.503 0.001 . 1 . . . . . . . . 6681 1 25 . 1 1 6 6 PHE HB2 H 1 3.242 0.001 . 1 . . . . . . . . 6681 1 26 . 1 1 6 6 PHE HB3 H 1 3.242 0.001 . 1 . . . . . . . . 6681 1 27 . 1 1 6 6 PHE HZ H 1 7.077 0.002 . 1 . . . . . . . . 6681 1 28 . 1 1 7 7 ILE H H 1 7.927 0.001 . 1 . . . . . . . . 6681 1 29 . 1 1 7 7 ILE HA H 1 3.947 0.001 . 1 . . . . . . . . 6681 1 30 . 1 1 7 7 ILE HB H 1 1.934 0.001 . 1 . . . . . . . . 6681 1 31 . 1 1 7 7 ILE HG12 H 1 1.681 0.001 . 1 . . . . . . . . 6681 1 32 . 1 1 7 7 ILE HG13 H 1 1.309 0.000 . 1 . . . . . . . . 6681 1 33 . 1 1 7 7 ILE HG21 H 1 1.005 0.002 . 1 . . . . . . . . 6681 1 34 . 1 1 7 7 ILE HG22 H 1 1.005 0.002 . 1 . . . . . . . . 6681 1 35 . 1 1 7 7 ILE HG23 H 1 1.005 0.002 . 1 . . . . . . . . 6681 1 36 . 1 1 7 7 ILE HD11 H 1 0.963 0.001 . 1 . . . . . . . . 6681 1 37 . 1 1 7 7 ILE HD12 H 1 0.963 0.001 . 1 . . . . . . . . 6681 1 38 . 1 1 7 7 ILE HD13 H 1 0.963 0.001 . 1 . . . . . . . . 6681 1 39 . 1 1 8 8 SER H H 1 8.052 0.001 . 1 . . . . . . . . 6681 1 40 . 1 1 8 8 SER HA H 1 4.358 0.001 . 1 . . . . . . . . 6681 1 41 . 1 1 8 8 SER HB2 H 1 4.103 0.002 . 1 . . . . . . . . 6681 1 42 . 1 1 8 8 SER HB3 H 1 4.011 0.001 . 1 . . . . . . . . 6681 1 43 . 1 1 9 9 ASP H H 1 8.354 0.001 . 1 . . . . . . . . 6681 1 44 . 1 1 9 9 ASP HA H 1 4.547 0.002 . 1 . . . . . . . . 6681 1 45 . 1 1 9 9 ASP HB2 H 1 3.033 0.001 . 1 . . . . . . . . 6681 1 46 . 1 1 9 9 ASP HB3 H 1 2.881 0.004 . 1 . . . . . . . . 6681 1 47 . 1 1 10 10 TYR H H 1 8.460 0.001 . 1 . . . . . . . . 6681 1 48 . 1 1 10 10 TYR HA H 1 4.228 0.001 . 1 . . . . . . . . 6681 1 49 . 1 1 10 10 TYR HB2 H 1 3.009 0.002 . 1 . . . . . . . . 6681 1 50 . 1 1 10 10 TYR HB3 H 1 2.929 0.001 . 1 . . . . . . . . 6681 1 51 . 1 1 11 11 SER H H 1 8.169 0.001 . 1 . . . . . . . . 6681 1 52 . 1 1 11 11 SER HA H 1 4.118 0.001 . 1 . . . . . . . . 6681 1 53 . 1 1 11 11 SER HB2 H 1 4.170 0.003 . 1 . . . . . . . . 6681 1 54 . 1 1 11 11 SER HB3 H 1 4.036 0.001 . 1 . . . . . . . . 6681 1 55 . 1 1 12 12 ILE H H 1 7.941 0.002 . 1 . . . . . . . . 6681 1 56 . 1 1 12 12 ILE HA H 1 3.892 0.001 . 1 . . . . . . . . 6681 1 57 . 1 1 12 12 ILE HB H 1 2.032 0.000 . 1 . . . . . . . . 6681 1 58 . 1 1 12 12 ILE HG12 H 1 1.844 0.000 . 1 . . . . . . . . 6681 1 59 . 1 1 12 12 ILE HG13 H 1 1.257 0.000 . 1 . . . . . . . . 6681 1 60 . 1 1 12 12 ILE HG21 H 1 1.010 0.001 . 1 . . . . . . . . 6681 1 61 . 1 1 12 12 ILE HG22 H 1 1.010 0.001 . 1 . . . . . . . . 6681 1 62 . 1 1 12 12 ILE HG23 H 1 1.010 0.001 . 1 . . . . . . . . 6681 1 63 . 1 1 12 12 ILE HD11 H 1 0.951 0.001 . 1 . . . . . . . . 6681 1 64 . 1 1 12 12 ILE HD12 H 1 0.951 0.001 . 1 . . . . . . . . 6681 1 65 . 1 1 12 12 ILE HD13 H 1 0.951 0.001 . 1 . . . . . . . . 6681 1 66 . 1 1 13 13 ALA H H 1 8.029 0.001 . 1 . . . . . . . . 6681 1 67 . 1 1 13 13 ALA HA H 1 4.072 0.002 . 1 . . . . . . . . 6681 1 68 . 1 1 13 13 ALA HB1 H 1 1.507 0.000 . 1 . . . . . . . . 6681 1 69 . 1 1 13 13 ALA HB2 H 1 1.507 0.000 . 1 . . . . . . . . 6681 1 70 . 1 1 13 13 ALA HB3 H 1 1.507 0.000 . 1 . . . . . . . . 6681 1 71 . 1 1 14 14 MET H H 1 8.358 0.002 . 1 . . . . . . . . 6681 1 72 . 1 1 14 14 MET HA H 1 4.315 0.001 . 1 . . . . . . . . 6681 1 73 . 1 1 14 14 MET HB2 H 1 2.201 0.001 . 1 . . . . . . . . 6681 1 74 . 1 1 14 14 MET HB3 H 1 2.160 0.001 . 1 . . . . . . . . 6681 1 75 . 1 1 14 14 MET HG2 H 1 2.471 0.001 . 1 . . . . . . . . 6681 1 76 . 1 1 14 14 MET HG3 H 1 2.471 0.001 . 1 . . . . . . . . 6681 1 77 . 1 1 14 14 MET HE1 H 1 1.829 0.000 . 1 . . . . . . . . 6681 1 78 . 1 1 14 14 MET HE2 H 1 1.829 0.000 . 1 . . . . . . . . 6681 1 79 . 1 1 14 14 MET HE3 H 1 1.829 0.000 . 1 . . . . . . . . 6681 1 80 . 1 1 15 15 ASP H H 1 8.282 0.001 . 1 . . . . . . . . 6681 1 81 . 1 1 15 15 ASP HA H 1 4.541 0.004 . 1 . . . . . . . . 6681 1 82 . 1 1 15 15 ASP HB2 H 1 3.276 0.001 . 1 . . . . . . . . 6681 1 83 . 1 1 15 15 ASP HB3 H 1 2.989 0.003 . 1 . . . . . . . . 6681 1 84 . 1 1 16 16 LYS H H 1 8.462 0.001 . 1 . . . . . . . . 6681 1 85 . 1 1 16 16 LYS HA H 1 4.158 0.001 . 1 . . . . . . . . 6681 1 86 . 1 1 16 16 LYS HB2 H 1 2.153 0.001 . 1 . . . . . . . . 6681 1 87 . 1 1 16 16 LYS HB3 H 1 2.029 0.000 . 1 . . . . . . . . 6681 1 88 . 1 1 16 16 LYS HG2 H 1 1.589 0.000 . 1 . . . . . . . . 6681 1 89 . 1 1 16 16 LYS HG3 H 1 1.589 0.000 . 1 . . . . . . . . 6681 1 90 . 1 1 16 16 LYS HD2 H 1 1.751 0.003 . 1 . . . . . . . . 6681 1 91 . 1 1 16 16 LYS HD3 H 1 1.751 0.003 . 1 . . . . . . . . 6681 1 92 . 1 1 17 17 ILE H H 1 8.508 0.001 . 1 . . . . . . . . 6681 1 93 . 1 1 17 17 ILE HA H 1 3.832 0.001 . 1 . . . . . . . . 6681 1 94 . 1 1 17 17 ILE HB H 1 1.974 0.001 . 1 . . . . . . . . 6681 1 95 . 1 1 17 17 ILE HG12 H 1 1.835 0.001 . 1 . . . . . . . . 6681 1 96 . 1 1 17 17 ILE HG13 H 1 1.212 0.001 . 1 . . . . . . . . 6681 1 97 . 1 1 17 17 ILE HG21 H 1 0.962 0.000 . 1 . . . . . . . . 6681 1 98 . 1 1 17 17 ILE HG22 H 1 0.962 0.000 . 1 . . . . . . . . 6681 1 99 . 1 1 17 17 ILE HG23 H 1 0.962 0.000 . 1 . . . . . . . . 6681 1 100 . 1 1 17 17 ILE HD11 H 1 0.908 0.001 . 1 . . . . . . . . 6681 1 101 . 1 1 17 17 ILE HD12 H 1 0.908 0.001 . 1 . . . . . . . . 6681 1 102 . 1 1 17 17 ILE HD13 H 1 0.908 0.001 . 1 . . . . . . . . 6681 1 103 . 1 1 18 18 HIS H H 1 8.433 0.001 . 1 . . . . . . . . 6681 1 104 . 1 1 18 18 HIS HA H 1 4.534 0.003 . 1 . . . . . . . . 6681 1 105 . 1 1 18 18 HIS HB2 H 1 3.502 0.001 . 1 . . . . . . . . 6681 1 106 . 1 1 18 18 HIS HB3 H 1 3.454 0.003 . 1 . . . . . . . . 6681 1 107 . 1 1 18 18 HIS HD2 H 1 7.364 0.000 . 1 . . . . . . . . 6681 1 108 . 1 1 19 19 GLN H H 1 8.471 0.001 . 1 . . . . . . . . 6681 1 109 . 1 1 19 19 GLN HA H 1 4.237 0.002 . 1 . . . . . . . . 6681 1 110 . 1 1 19 19 GLN HB2 H 1 2.401 0.001 . 1 . . . . . . . . 6681 1 111 . 1 1 19 19 GLN HB3 H 1 2.364 0.001 . 1 . . . . . . . . 6681 1 112 . 1 1 19 19 GLN HG2 H 1 2.673 0.000 . 1 . . . . . . . . 6681 1 113 . 1 1 19 19 GLN HG3 H 1 2.459 0.001 . 1 . . . . . . . . 6681 1 114 . 1 1 19 19 GLN HE21 H 1 7.018 0.000 . 1 . . . . . . . . 6681 1 115 . 1 1 19 19 GLN HE22 H 1 6.609 0.000 . 1 . . . . . . . . 6681 1 116 . 1 1 20 20 GLN H H 1 8.401 0.001 . 1 . . . . . . . . 6681 1 117 . 1 1 20 20 GLN HA H 1 4.126 0.002 . 1 . . . . . . . . 6681 1 118 . 1 1 20 20 GLN HB2 H 1 2.363 0.000 . 1 . . . . . . . . 6681 1 119 . 1 1 20 20 GLN HB3 H 1 2.301 0.006 . 1 . . . . . . . . 6681 1 120 . 1 1 20 20 GLN HG2 H 1 2.567 0.002 . 1 . . . . . . . . 6681 1 121 . 1 1 20 20 GLN HG3 H 1 2.514 0.001 . 1 . . . . . . . . 6681 1 122 . 1 1 20 20 GLN HE21 H 1 7.344 0.001 . 1 . . . . . . . . 6681 1 123 . 1 1 20 20 GLN HE22 H 1 6.547 0.000 . 1 . . . . . . . . 6681 1 124 . 1 1 21 21 ASP H H 1 8.671 0.001 . 1 . . . . . . . . 6681 1 125 . 1 1 21 21 ASP HA H 1 4.624 0.000 . 1 . . . . . . . . 6681 1 126 . 1 1 21 21 ASP HB2 H 1 3.241 0.002 . 1 . . . . . . . . 6681 1 127 . 1 1 21 21 ASP HB3 H 1 2.972 0.001 . 1 . . . . . . . . 6681 1 128 . 1 1 22 22 PHE H H 1 8.340 0.001 . 1 . . . . . . . . 6681 1 129 . 1 1 22 22 PHE HA H 1 4.533 0.001 . 1 . . . . . . . . 6681 1 130 . 1 1 22 22 PHE HB2 H 1 3.393 0.003 . 1 . . . . . . . . 6681 1 131 . 1 1 22 22 PHE HB3 H 1 3.267 0.001 . 1 . . . . . . . . 6681 1 132 . 1 1 23 23 VAL H H 1 8.524 0.001 . 1 . . . . . . . . 6681 1 133 . 1 1 23 23 VAL HA H 1 3.611 0.002 . 1 . . . . . . . . 6681 1 134 . 1 1 23 23 VAL HB H 1 2.283 0.001 . 1 . . . . . . . . 6681 1 135 . 1 1 23 23 VAL HG11 H 1 1.280 0.001 . 1 . . . . . . . . 6681 1 136 . 1 1 23 23 VAL HG12 H 1 1.280 0.001 . 1 . . . . . . . . 6681 1 137 . 1 1 23 23 VAL HG13 H 1 1.280 0.001 . 1 . . . . . . . . 6681 1 138 . 1 1 23 23 VAL HG21 H 1 1.073 0.001 . 1 . . . . . . . . 6681 1 139 . 1 1 23 23 VAL HG22 H 1 1.073 0.001 . 1 . . . . . . . . 6681 1 140 . 1 1 23 23 VAL HG23 H 1 1.073 0.001 . 1 . . . . . . . . 6681 1 141 . 1 1 24 24 ASN H H 1 8.422 0.001 . 1 . . . . . . . . 6681 1 142 . 1 1 24 24 ASN HA H 1 4.497 0.003 . 1 . . . . . . . . 6681 1 143 . 1 1 24 24 ASN HB2 H 1 3.144 0.000 . 1 . . . . . . . . 6681 1 144 . 1 1 24 24 ASN HB3 H 1 2.877 0.002 . 1 . . . . . . . . 6681 1 145 . 1 1 24 24 ASN HD21 H 1 7.581 0.001 . 1 . . . . . . . . 6681 1 146 . 1 1 24 24 ASN HD22 H 1 6.705 0.001 . 1 . . . . . . . . 6681 1 147 . 1 1 25 25 TRP H H 1 8.241 0.001 . 1 . . . . . . . . 6681 1 148 . 1 1 25 25 TRP HA H 1 4.296 0.001 . 1 . . . . . . . . 6681 1 149 . 1 1 25 25 TRP HB2 H 1 3.741 0.001 . 1 . . . . . . . . 6681 1 150 . 1 1 25 25 TRP HB3 H 1 3.371 0.001 . 1 . . . . . . . . 6681 1 151 . 1 1 25 25 TRP HD1 H 1 7.220 0.002 . 1 . . . . . . . . 6681 1 152 . 1 1 25 25 TRP HE1 H 1 9.778 0.000 . 1 . . . . . . . . 6681 1 153 . 1 1 25 25 TRP HE3 H 1 7.391 0.001 . 1 . . . . . . . . 6681 1 154 . 1 1 25 25 TRP HZ2 H 1 7.440 0.002 . 1 . . . . . . . . 6681 1 155 . 1 1 25 25 TRP HZ3 H 1 7.093 0.001 . 1 . . . . . . . . 6681 1 156 . 1 1 25 25 TRP HH2 H 1 7.228 0.001 . 1 . . . . . . . . 6681 1 157 . 1 1 26 26 LEU H H 1 8.695 0.001 . 1 . . . . . . . . 6681 1 158 . 1 1 26 26 LEU HA H 1 3.602 0.002 . 1 . . . . . . . . 6681 1 159 . 1 1 26 26 LEU HB2 H 1 1.762 0.000 . 1 . . . . . . . . 6681 1 160 . 1 1 26 26 LEU HB3 H 1 1.762 0.000 . 1 . . . . . . . . 6681 1 161 . 1 1 26 26 LEU HG H 1 1.557 0.006 . 1 . . . . . . . . 6681 1 162 . 1 1 26 26 LEU HD11 H 1 0.905 0.000 . 1 . . . . . . . . 6681 1 163 . 1 1 26 26 LEU HD12 H 1 0.905 0.000 . 1 . . . . . . . . 6681 1 164 . 1 1 26 26 LEU HD13 H 1 0.905 0.000 . 1 . . . . . . . . 6681 1 165 . 1 1 26 26 LEU HD21 H 1 0.857 0.000 . 1 . . . . . . . . 6681 1 166 . 1 1 26 26 LEU HD22 H 1 0.857 0.000 . 1 . . . . . . . . 6681 1 167 . 1 1 26 26 LEU HD23 H 1 0.857 0.000 . 1 . . . . . . . . 6681 1 168 . 1 1 27 27 LEU H H 1 8.674 0.001 . 1 . . . . . . . . 6681 1 169 . 1 1 27 27 LEU HA H 1 4.008 0.002 . 1 . . . . . . . . 6681 1 170 . 1 1 27 27 LEU HB2 H 1 1.987 0.001 . 1 . . . . . . . . 6681 1 171 . 1 1 27 27 LEU HB3 H 1 1.987 0.001 . 1 . . . . . . . . 6681 1 172 . 1 1 27 27 LEU HG H 1 1.498 0.002 . 1 . . . . . . . . 6681 1 173 . 1 1 27 27 LEU HD11 H 1 0.952 0.001 . 1 . . . . . . . . 6681 1 174 . 1 1 27 27 LEU HD12 H 1 0.952 0.001 . 1 . . . . . . . . 6681 1 175 . 1 1 27 27 LEU HD13 H 1 0.952 0.001 . 1 . . . . . . . . 6681 1 176 . 1 1 27 27 LEU HD21 H 1 0.893 0.000 . 1 . . . . . . . . 6681 1 177 . 1 1 27 27 LEU HD22 H 1 0.893 0.000 . 1 . . . . . . . . 6681 1 178 . 1 1 27 27 LEU HD23 H 1 0.893 0.000 . 1 . . . . . . . . 6681 1 179 . 1 1 28 28 ALA H H 1 7.968 0.001 . 1 . . . . . . . . 6681 1 180 . 1 1 28 28 ALA HA H 1 4.162 0.000 . 1 . . . . . . . . 6681 1 181 . 1 1 28 28 ALA HB1 H 1 1.509 0.001 . 1 . . . . . . . . 6681 1 182 . 1 1 28 28 ALA HB2 H 1 1.509 0.001 . 1 . . . . . . . . 6681 1 183 . 1 1 28 28 ALA HB3 H 1 1.509 0.001 . 1 . . . . . . . . 6681 1 184 . 1 1 29 29 GLN H H 1 7.841 0.002 . 1 . . . . . . . . 6681 1 185 . 1 1 29 29 GLN HA H 1 3.933 0.001 . 1 . . . . . . . . 6681 1 186 . 1 1 29 29 GLN HB2 H 1 1.848 0.001 . 1 . . . . . . . . 6681 1 187 . 1 1 29 29 GLN HB3 H 1 1.848 0.001 . 1 . . . . . . . . 6681 1 188 . 1 1 29 29 GLN HG2 H 1 1.972 0.002 . 1 . . . . . . . . 6681 1 189 . 1 1 29 29 GLN HG3 H 1 1.972 0.002 . 1 . . . . . . . . 6681 1 190 . 1 1 29 29 GLN HE21 H 1 5.960 0.001 . 1 . . . . . . . . 6681 1 191 . 1 1 29 29 GLN HE22 H 1 5.889 0.000 . 1 . . . . . . . . 6681 1 192 . 1 1 30 30 LYS H H 1 8.034 0.001 . 1 . . . . . . . . 6681 1 193 . 1 1 30 30 LYS HA H 1 4.108 0.001 . 1 . . . . . . . . 6681 1 194 . 1 1 30 30 LYS HB2 H 1 1.933 0.000 . 1 . . . . . . . . 6681 1 195 . 1 1 30 30 LYS HB3 H 1 1.933 0.000 . 1 . . . . . . . . 6681 1 196 . 1 1 31 31 GLY H H 1 8.150 0.001 . 1 . . . . . . . . 6681 1 197 . 1 1 31 31 GLY HA2 H 1 4.006 0.004 . 1 . . . . . . . . 6681 1 198 . 1 1 31 31 GLY HA3 H 1 3.908 0.003 . 1 . . . . . . . . 6681 1 199 . 1 1 32 32 LYS H H 1 7.775 0.001 . 1 . . . . . . . . 6681 1 200 . 1 1 32 32 LYS HA H 1 4.281 0.002 . 1 . . . . . . . . 6681 1 201 . 1 1 32 32 LYS HB2 H 1 1.927 0.000 . 1 . . . . . . . . 6681 1 202 . 1 1 32 32 LYS HB3 H 1 1.893 0.000 . 1 . . . . . . . . 6681 1 203 . 1 1 32 32 LYS HG2 H 1 1.570 0.000 . 1 . . . . . . . . 6681 1 204 . 1 1 32 32 LYS HG3 H 1 1.570 0.000 . 1 . . . . . . . . 6681 1 205 . 1 1 32 32 LYS HD2 H 1 1.481 0.001 . 1 . . . . . . . . 6681 1 206 . 1 1 32 32 LYS HD3 H 1 1.481 0.001 . 1 . . . . . . . . 6681 1 207 . 1 1 33 33 LYS H H 1 8.006 0.001 . 1 . . . . . . . . 6681 1 208 . 1 1 33 33 LYS HA H 1 4.279 0.000 . 1 . . . . . . . . 6681 1 209 . 1 1 33 33 LYS HB2 H 1 1.928 0.001 . 1 . . . . . . . . 6681 1 210 . 1 1 33 33 LYS HB3 H 1 1.863 0.001 . 1 . . . . . . . . 6681 1 211 . 1 1 33 33 LYS HG2 H 1 1.537 0.001 . 1 . . . . . . . . 6681 1 212 . 1 1 33 33 LYS HG3 H 1 1.537 0.001 . 1 . . . . . . . . 6681 1 213 . 1 1 33 33 LYS HD2 H 1 1.473 0.000 . 1 . . . . . . . . 6681 1 214 . 1 1 33 33 LYS HD3 H 1 1.473 0.000 . 1 . . . . . . . . 6681 1 215 . 1 1 34 34 ASN H H 1 8.158 0.002 . 1 . . . . . . . . 6681 1 216 . 1 1 34 34 ASN HA H 1 4.719 0.001 . 1 . . . . . . . . 6681 1 217 . 1 1 34 34 ASN HB2 H 1 2.787 0.000 . 1 . . . . . . . . 6681 1 218 . 1 1 34 34 ASN HB3 H 1 2.760 0.001 . 1 . . . . . . . . 6681 1 219 . 1 1 34 34 ASN HD21 H 1 7.434 0.000 . 1 . . . . . . . . 6681 1 220 . 1 1 34 34 ASN HD22 H 1 6.729 0.000 . 1 . . . . . . . . 6681 1 221 . 1 1 35 35 ASP H H 1 8.199 0.002 . 1 . . . . . . . . 6681 1 222 . 1 1 35 35 ASP HA H 1 4.738 0.001 . 1 . . . . . . . . 6681 1 223 . 1 1 35 35 ASP HB2 H 1 2.941 0.005 . 1 . . . . . . . . 6681 1 224 . 1 1 35 35 ASP HB3 H 1 2.870 0.002 . 1 . . . . . . . . 6681 1 225 . 1 1 36 36 TRP H H 1 7.995 0.000 . 1 . . . . . . . . 6681 1 226 . 1 1 36 36 TRP HA H 1 4.620 0.001 . 1 . . . . . . . . 6681 1 227 . 1 1 36 36 TRP HB2 H 1 3.402 0.000 . 1 . . . . . . . . 6681 1 228 . 1 1 36 36 TRP HB3 H 1 3.402 0.000 . 1 . . . . . . . . 6681 1 229 . 1 1 36 36 TRP HD1 H 1 7.348 0.001 . 1 . . . . . . . . 6681 1 230 . 1 1 36 36 TRP HE1 H 1 9.979 0.001 . 1 . . . . . . . . 6681 1 231 . 1 1 36 36 TRP HE3 H 1 7.644 0.001 . 1 . . . . . . . . 6681 1 232 . 1 1 36 36 TRP HZ2 H 1 7.525 0.002 . 1 . . . . . . . . 6681 1 233 . 1 1 36 36 TRP HZ3 H 1 7.183 0.001 . 1 . . . . . . . . 6681 1 234 . 1 1 36 36 TRP HH2 H 1 7.267 0.001 . 1 . . . . . . . . 6681 1 235 . 1 1 37 37 LYS H H 1 7.811 0.000 . 1 . . . . . . . . 6681 1 236 . 1 1 37 37 LYS HA H 1 4.117 0.001 . 1 . . . . . . . . 6681 1 237 . 1 1 37 37 LYS HB2 H 1 1.598 0.001 . 1 . . . . . . . . 6681 1 238 . 1 1 37 37 LYS HB3 H 1 1.598 0.001 . 1 . . . . . . . . 6681 1 239 . 1 1 37 37 LYS HG2 H 1 1.151 0.001 . 1 . . . . . . . . 6681 1 240 . 1 1 37 37 LYS HG3 H 1 1.151 0.001 . 1 . . . . . . . . 6681 1 241 . 1 1 37 37 LYS HD2 H 1 1.729 0.002 . 1 . . . . . . . . 6681 1 242 . 1 1 37 37 LYS HD3 H 1 1.729 0.002 . 1 . . . . . . . . 6681 1 243 . 1 1 38 38 HIS H H 1 8.068 0.000 . 1 . . . . . . . . 6681 1 244 . 1 1 38 38 HIS HA H 1 4.638 0.001 . 1 . . . . . . . . 6681 1 245 . 1 1 38 38 HIS HB2 H 1 3.333 0.001 . 1 . . . . . . . . 6681 1 246 . 1 1 38 38 HIS HB3 H 1 3.195 0.001 . 1 . . . . . . . . 6681 1 247 . 1 1 38 38 HIS HD2 H 1 7.300 0.001 . 1 . . . . . . . . 6681 1 248 . 1 1 38 38 HIS HE1 H 1 8.571 0.000 . 1 . . . . . . . . 6681 1 249 . 1 1 39 39 ASN H H 1 8.293 0.001 . 1 . . . . . . . . 6681 1 250 . 1 1 39 39 ASN HA H 1 4.785 0.000 . 1 . . . . . . . . 6681 1 251 . 1 1 39 39 ASN HB2 H 1 2.905 0.001 . 1 . . . . . . . . 6681 1 252 . 1 1 39 39 ASN HB3 H 1 2.837 0.004 . 1 . . . . . . . . 6681 1 253 . 1 1 39 39 ASN HD21 H 1 7.485 0.000 . 1 . . . . . . . . 6681 1 254 . 1 1 39 39 ASN HD22 H 1 6.822 0.000 . 1 . . . . . . . . 6681 1 255 . 1 1 40 40 ILE H H 1 8.017 0.001 . 1 . . . . . . . . 6681 1 256 . 1 1 40 40 ILE HA H 1 4.294 0.001 . 1 . . . . . . . . 6681 1 257 . 1 1 40 40 ILE HB H 1 2.001 0.002 . 1 . . . . . . . . 6681 1 258 . 1 1 40 40 ILE HG12 H 1 1.547 0.000 . 1 . . . . . . . . 6681 1 259 . 1 1 40 40 ILE HG13 H 1 1.272 0.000 . 1 . . . . . . . . 6681 1 260 . 1 1 40 40 ILE HG21 H 1 0.991 0.000 . 1 . . . . . . . . 6681 1 261 . 1 1 40 40 ILE HG22 H 1 0.991 0.000 . 1 . . . . . . . . 6681 1 262 . 1 1 40 40 ILE HG23 H 1 0.991 0.000 . 1 . . . . . . . . 6681 1 263 . 1 1 40 40 ILE HD11 H 1 0.944 0.001 . 1 . . . . . . . . 6681 1 264 . 1 1 40 40 ILE HD12 H 1 0.944 0.001 . 1 . . . . . . . . 6681 1 265 . 1 1 40 40 ILE HD13 H 1 0.944 0.001 . 1 . . . . . . . . 6681 1 266 . 1 1 41 41 THR H H 1 7.937 0.000 . 1 . . . . . . . . 6681 1 267 . 1 1 41 41 THR HA H 1 4.435 0.001 . 1 . . . . . . . . 6681 1 268 . 1 1 41 41 THR HB H 1 4.330 0.000 . 1 . . . . . . . . 6681 1 269 . 1 1 41 41 THR HG21 H 1 1.291 0.000 . 1 . . . . . . . . 6681 1 270 . 1 1 41 41 THR HG22 H 1 1.291 0.000 . 1 . . . . . . . . 6681 1 271 . 1 1 41 41 THR HG23 H 1 1.291 0.000 . 1 . . . . . . . . 6681 1 272 . 1 1 42 42 GLN H H 1 8.063 0.000 . 1 . . . . . . . . 6681 1 273 . 1 1 42 42 GLN HA H 1 4.440 0.003 . 1 . . . . . . . . 6681 1 274 . 1 1 42 42 GLN HB2 H 1 2.263 0.005 . 1 . . . . . . . . 6681 1 275 . 1 1 42 42 GLN HB3 H 1 2.087 0.001 . 1 . . . . . . . . 6681 1 276 . 1 1 42 42 GLN HG2 H 1 2.419 0.000 . 1 . . . . . . . . 6681 1 277 . 1 1 42 42 GLN HG3 H 1 2.419 0.000 . 1 . . . . . . . . 6681 1 stop_ save_