################################### # 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50825 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name S53C_YMA_Lu _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.005 _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 'Backbone amide NH assignments of the S53C YMA mutant tagged with the diamagnetic tag Lu-4R4S-DOTA-M8.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50825 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50825 1 2 $software_2 . . 50825 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LEU H H 1 8.869 0.000 . 1 . . . . . 2 LEU H . 50825 1 2 . 1 . 1 2 2 LEU N N 15 121.616 0.000 . 1 . . . . . 2 LEU N . 50825 1 3 . 1 . 1 4 4 GLN H H 1 7.650 0.000 . 1 . . . . . 4 GLN H . 50825 1 4 . 1 . 1 4 4 GLN N N 15 117.110 0.000 . 1 . . . . . 4 GLN N . 50825 1 5 . 1 . 1 5 5 MET H H 1 7.908 0.000 . 1 . . . . . 5 MET H . 50825 1 6 . 1 . 1 5 5 MET N N 15 120.199 0.000 . 1 . . . . . 5 MET N . 50825 1 7 . 1 . 1 6 6 VAL H H 1 8.077 0.000 . 1 . . . . . 6 VAL H . 50825 1 8 . 1 . 1 6 6 VAL N N 15 116.828 0.000 . 1 . . . . . 6 VAL N . 50825 1 9 . 1 . 1 7 7 GLN H H 1 7.861 0.000 . 1 . . . . . 7 GLN H . 50825 1 10 . 1 . 1 7 7 GLN N N 15 120.060 0.000 . 1 . . . . . 7 GLN N . 50825 1 11 . 1 . 1 8 8 GLN H H 1 7.929 0.000 . 1 . . . . . 8 GLN H . 50825 1 12 . 1 . 1 8 8 GLN N N 15 119.630 0.000 . 1 . . . . . 8 GLN N . 50825 1 13 . 1 . 1 9 9 LEU H H 1 7.622 0.000 . 1 . . . . . 9 LEU H . 50825 1 14 . 1 . 1 9 9 LEU N N 15 117.253 0.000 . 1 . . . . . 9 LEU N . 50825 1 15 . 1 . 1 10 10 ASN H H 1 7.452 0.000 . 1 . . . . . 10 ASN H . 50825 1 16 . 1 . 1 10 10 ASN N N 15 114.004 0.000 . 1 . . . . . 10 ASN N . 50825 1 17 . 1 . 1 11 11 SER H H 1 7.523 0.000 . 1 . . . . . 11 SER H . 50825 1 18 . 1 . 1 11 11 SER N N 15 116.972 0.000 . 1 . . . . . 11 SER N . 50825 1 19 . 1 . 1 13 13 ASP H H 1 8.436 0.000 . 1 . . . . . 13 ASP H . 50825 1 20 . 1 . 1 13 13 ASP N N 15 122.310 0.000 . 1 . . . . . 13 ASP N . 50825 1 21 . 1 . 1 14 14 GLN H H 1 8.984 0.000 . 1 . . . . . 14 GLN H . 50825 1 22 . 1 . 1 14 14 GLN N N 15 125.967 0.000 . 1 . . . . . 14 GLN N . 50825 1 23 . 1 . 1 15 15 GLN H H 1 8.331 0.000 . 1 . . . . . 15 GLN H . 50825 1 24 . 1 . 1 15 15 GLN N N 15 118.660 0.000 . 1 . . . . . 15 GLN N . 50825 1 25 . 1 . 1 16 16 GLU H H 1 7.970 0.000 . 1 . . . . . 16 GLU H . 50825 1 26 . 1 . 1 16 16 GLU N N 15 123.156 0.000 . 1 . . . . . 16 GLU N . 50825 1 27 . 1 . 1 17 17 LEU H H 1 8.307 0.000 . 1 . . . . . 17 LEU H . 50825 1 28 . 1 . 1 17 17 LEU N N 15 122.032 0.000 . 1 . . . . . 17 LEU N . 50825 1 29 . 1 . 1 18 18 GLN H H 1 8.410 0.000 . 1 . . . . . 18 GLN H . 50825 1 30 . 1 . 1 18 18 GLN N N 15 116.824 0.000 . 1 . . . . . 18 GLN N . 50825 1 31 . 1 . 1 19 19 SER H H 1 8.025 0.000 . 1 . . . . . 19 SER H . 50825 1 32 . 1 . 1 19 19 SER N N 15 114.148 0.000 . 1 . . . . . 19 SER N . 50825 1 33 . 1 . 1 20 20 ALA H H 1 7.964 0.000 . 1 . . . . . 20 ALA H . 50825 1 34 . 1 . 1 20 20 ALA N N 15 125.353 0.000 . 1 . . . . . 20 ALA N . 50825 1 35 . 1 . 1 21 21 LEU H H 1 8.463 0.000 . 1 . . . . . 21 LEU H . 50825 1 36 . 1 . 1 21 21 LEU N N 15 118.654 0.000 . 1 . . . . . 21 LEU N . 50825 1 37 . 1 . 1 22 22 ARG H H 1 8.203 0.000 . 1 . . . . . 22 ARG H . 50825 1 38 . 1 . 1 22 22 ARG N N 15 118.796 0.000 . 1 . . . . . 22 ARG N . 50825 1 39 . 1 . 1 23 23 LYS H H 1 7.854 0.000 . 1 . . . . . 23 LYS H . 50825 1 40 . 1 . 1 23 23 LYS N N 15 120.349 0.000 . 1 . . . . . 23 LYS N . 50825 1 41 . 1 . 1 24 24 LEU H H 1 8.636 0.000 . 1 . . . . . 24 LEU H . 50825 1 42 . 1 . 1 24 24 LEU N N 15 120.902 0.000 . 1 . . . . . 24 LEU N . 50825 1 43 . 1 . 1 25 25 SER H H 1 8.624 0.000 . 1 . . . . . 25 SER H . 50825 1 44 . 1 . 1 25 25 SER N N 15 114.715 0.000 . 1 . . . . . 25 SER N . 50825 1 45 . 1 . 1 26 26 GLN H H 1 7.824 0.000 . 1 . . . . . 26 GLN H . 50825 1 46 . 1 . 1 26 26 GLN N N 15 120.195 0.000 . 1 . . . . . 26 GLN N . 50825 1 47 . 1 . 1 27 27 ILE H H 1 8.376 0.000 . 1 . . . . . 27 ILE H . 50825 1 48 . 1 . 1 27 27 ILE N N 15 123.302 0.000 . 1 . . . . . 27 ILE N . 50825 1 49 . 1 . 1 28 28 ALA H H 1 8.385 0.000 . 1 . . . . . 28 ALA H . 50825 1 50 . 1 . 1 28 28 ALA N N 15 119.219 0.000 . 1 . . . . . 28 ALA N . 50825 1 51 . 1 . 1 29 29 SER H H 1 7.594 0.000 . 1 . . . . . 29 SER H . 50825 1 52 . 1 . 1 29 29 SER N N 15 111.338 0.000 . 1 . . . . . 29 SER N . 50825 1 53 . 1 . 1 30 30 GLY H H 1 7.971 0.000 . 1 . . . . . 30 GLY H . 50825 1 54 . 1 . 1 30 30 GLY N N 15 108.810 0.000 . 1 . . . . . 30 GLY N . 50825 1 55 . 1 . 1 31 31 GLY H H 1 7.869 0.000 . 1 . . . . . 31 GLY H . 50825 1 56 . 1 . 1 31 31 GLY N N 15 107.823 0.000 . 1 . . . . . 31 GLY N . 50825 1 57 . 1 . 1 33 33 GLU H H 1 9.090 0.000 . 1 . . . . . 33 GLU H . 50825 1 58 . 1 . 1 33 33 GLU N N 15 120.342 0.000 . 1 . . . . . 33 GLU N . 50825 1 59 . 1 . 1 34 34 GLN H H 1 7.795 0.000 . 1 . . . . . 34 GLN H . 50825 1 60 . 1 . 1 34 34 GLN N N 15 121.179 0.000 . 1 . . . . . 34 GLN N . 50825 1 61 . 1 . 1 35 35 ILE H H 1 8.242 0.000 . 1 . . . . . 35 ILE H . 50825 1 62 . 1 . 1 35 35 ILE N N 15 119.358 0.000 . 1 . . . . . 35 ILE N . 50825 1 63 . 1 . 1 36 36 GLN H H 1 8.276 0.000 . 1 . . . . . 36 GLN H . 50825 1 64 . 1 . 1 36 36 GLN N N 15 118.377 0.000 . 1 . . . . . 36 GLN N . 50825 1 65 . 1 . 1 37 37 ALA H H 1 7.619 0.000 . 1 . . . . . 37 ALA H . 50825 1 66 . 1 . 1 37 37 ALA N N 15 120.619 0.000 . 1 . . . . . 37 ALA N . 50825 1 67 . 1 . 1 38 38 VAL H H 1 7.709 0.000 . 1 . . . . . 38 VAL H . 50825 1 68 . 1 . 1 38 38 VAL N N 15 118.237 0.000 . 1 . . . . . 38 VAL N . 50825 1 69 . 1 . 1 39 39 ILE H H 1 8.065 0.000 . 1 . . . . . 39 ILE H . 50825 1 70 . 1 . 1 39 39 ILE N N 15 120.899 0.000 . 1 . . . . . 39 ILE N . 50825 1 71 . 1 . 1 40 40 ASP H H 1 9.512 0.000 . 1 . . . . . 40 ASP H . 50825 1 72 . 1 . 1 40 40 ASP N N 15 123.853 0.000 . 1 . . . . . 40 ASP N . 50825 1 73 . 1 . 1 41 41 ALA H H 1 7.563 0.000 . 1 . . . . . 41 ALA H . 50825 1 74 . 1 . 1 41 41 ALA N N 15 119.500 0.000 . 1 . . . . . 41 ALA N . 50825 1 75 . 1 . 1 42 42 GLY H H 1 8.080 0.000 . 1 . . . . . 42 GLY H . 50825 1 76 . 1 . 1 42 42 GLY N N 15 104.310 0.000 . 1 . . . . . 42 GLY N . 50825 1 77 . 1 . 1 43 43 ALA H H 1 7.259 0.000 . 1 . . . . . 43 ALA H . 50825 1 78 . 1 . 1 43 43 ALA N N 15 117.392 0.000 . 1 . . . . . 43 ALA N . 50825 1 79 . 1 . 1 44 44 LEU H H 1 9.213 0.000 . 1 . . . . . 44 LEU H . 50825 1 80 . 1 . 1 44 44 LEU N N 15 113.171 0.000 . 1 . . . . . 44 LEU N . 50825 1 81 . 1 . 1 46 46 ALA H H 1 7.181 0.000 . 1 . . . . . 46 ALA H . 50825 1 82 . 1 . 1 46 46 ALA N N 15 118.514 0.000 . 1 . . . . . 46 ALA N . 50825 1 83 . 1 . 1 47 47 LEU H H 1 8.094 0.000 . 1 . . . . . 47 LEU H . 50825 1 84 . 1 . 1 47 47 LEU N N 15 118.014 0.000 . 1 . . . . . 47 LEU N . 50825 1 85 . 1 . 1 48 48 VAL H H 1 8.362 0.000 . 1 . . . . . 48 VAL H . 50825 1 86 . 1 . 1 48 48 VAL N N 15 115.704 0.000 . 1 . . . . . 48 VAL N . 50825 1 87 . 1 . 1 49 49 GLN H H 1 7.697 0.000 . 1 . . . . . 49 GLN H . 50825 1 88 . 1 . 1 49 49 GLN N N 15 120.192 0.000 . 1 . . . . . 49 GLN N . 50825 1 89 . 1 . 1 50 50 LEU H H 1 7.820 0.000 . 1 . . . . . 50 LEU H . 50825 1 90 . 1 . 1 50 50 LEU N N 15 120.207 0.000 . 1 . . . . . 50 LEU N . 50825 1 91 . 1 . 1 51 51 LEU H H 1 7.470 0.000 . 1 . . . . . 51 LEU H . 50825 1 92 . 1 . 1 51 51 LEU N N 15 116.407 0.000 . 1 . . . . . 51 LEU N . 50825 1 93 . 1 . 1 52 52 CYS H H 1 7.517 0.000 . 1 . . . . . 52 CYS H . 50825 1 94 . 1 . 1 52 52 CYS N N 15 111.479 0.000 . 1 . . . . . 52 CYS N . 50825 1 95 . 1 . 1 53 53 SER H H 1 7.547 0.000 . 1 . . . . . 53 SER H . 50825 1 96 . 1 . 1 53 53 SER N N 15 117.115 0.000 . 1 . . . . . 53 SER N . 50825 1 97 . 1 . 1 55 55 ASN H H 1 8.345 0.000 . 1 . . . . . 55 ASN H . 50825 1 98 . 1 . 1 55 55 ASN N N 15 120.475 0.000 . 1 . . . . . 55 ASN N . 50825 1 99 . 1 . 1 56 56 GLU H H 1 9.121 0.000 . 1 . . . . . 56 GLU H . 50825 1 100 . 1 . 1 56 56 GLU N N 15 126.674 0.000 . 1 . . . . . 56 GLU N . 50825 1 101 . 1 . 1 57 57 GLN H H 1 8.139 0.000 . 1 . . . . . 57 GLN H . 50825 1 102 . 1 . 1 57 57 GLN N N 15 118.860 0.000 . 1 . . . . . 57 GLN N . 50825 1 103 . 1 . 1 58 58 ILE H H 1 7.413 0.000 . 1 . . . . . 58 ILE H . 50825 1 104 . 1 . 1 58 58 ILE N N 15 121.047 0.000 . 1 . . . . . 58 ILE N . 50825 1 105 . 1 . 1 59 59 LEU H H 1 8.175 0.000 . 1 . . . . . 59 LEU H . 50825 1 106 . 1 . 1 59 59 LEU N N 15 120.342 0.000 . 1 . . . . . 59 LEU N . 50825 1 107 . 1 . 1 60 60 GLN H H 1 7.978 0.000 . 1 . . . . . 60 GLN H . 50825 1 108 . 1 . 1 60 60 GLN N N 15 115.557 0.000 . 1 . . . . . 60 GLN N . 50825 1 109 . 1 . 1 61 61 GLU H H 1 7.644 0.000 . 1 . . . . . 61 GLU H . 50825 1 110 . 1 . 1 61 61 GLU N N 15 118.515 0.000 . 1 . . . . . 61 GLU N . 50825 1 111 . 1 . 1 62 62 ALA H H 1 8.785 0.000 . 1 . . . . . 62 ALA H . 50825 1 112 . 1 . 1 62 62 ALA N N 15 123.585 0.000 . 1 . . . . . 62 ALA N . 50825 1 113 . 1 . 1 63 63 LEU H H 1 8.517 0.000 . 1 . . . . . 63 LEU H . 50825 1 114 . 1 . 1 63 63 LEU N N 15 119.652 0.000 . 1 . . . . . 63 LEU N . 50825 1 115 . 1 . 1 64 64 TRP H H 1 8.370 0.000 . 1 . . . . . 64 TRP H . 50825 1 116 . 1 . 1 64 64 TRP N N 15 120.902 0.000 . 1 . . . . . 64 TRP N . 50825 1 117 . 1 . 1 65 65 ALA H H 1 8.086 0.000 . 1 . . . . . 65 ALA H . 50825 1 118 . 1 . 1 65 65 ALA N N 15 121.321 0.000 . 1 . . . . . 65 ALA N . 50825 1 119 . 1 . 1 66 66 LEU H H 1 8.589 0.000 . 1 . . . . . 66 LEU H . 50825 1 120 . 1 . 1 66 66 LEU N N 15 117.668 0.000 . 1 . . . . . 66 LEU N . 50825 1 121 . 1 . 1 67 67 SER H H 1 8.885 0.000 . 1 . . . . . 67 SER H . 50825 1 122 . 1 . 1 67 67 SER N N 15 114.709 0.000 . 1 . . . . . 67 SER N . 50825 1 123 . 1 . 1 68 68 ASN H H 1 7.861 0.000 . 1 . . . . . 68 ASN H . 50825 1 124 . 1 . 1 68 68 ASN N N 15 118.234 0.000 . 1 . . . . . 68 ASN N . 50825 1 125 . 1 . 1 69 69 ILE H H 1 8.076 0.000 . 1 . . . . . 69 ILE H . 50825 1 126 . 1 . 1 69 69 ILE N N 15 122.596 0.000 . 1 . . . . . 69 ILE N . 50825 1 127 . 1 . 1 70 70 ALA H H 1 8.416 0.000 . 1 . . . . . 70 ALA H . 50825 1 128 . 1 . 1 70 70 ALA N N 15 118.517 0.000 . 1 . . . . . 70 ALA N . 50825 1 129 . 1 . 1 71 71 SER H H 1 7.352 0.000 . 1 . . . . . 71 SER H . 50825 1 130 . 1 . 1 71 71 SER N N 15 112.042 0.000 . 1 . . . . . 71 SER N . 50825 1 131 . 1 . 1 72 72 GLY H H 1 7.990 0.000 . 1 . . . . . 72 GLY H . 50825 1 132 . 1 . 1 72 72 GLY N N 15 109.092 0.000 . 1 . . . . . 72 GLY N . 50825 1 133 . 1 . 1 73 73 GLY H H 1 7.946 0.000 . 1 . . . . . 73 GLY H . 50825 1 134 . 1 . 1 73 73 GLY N N 15 104.304 0.000 . 1 . . . . . 73 GLY N . 50825 1 135 . 1 . 1 75 75 GLU H H 1 9.511 0.000 . 1 . . . . . 75 GLU H . 50825 1 136 . 1 . 1 75 75 GLU N N 15 119.220 0.000 . 1 . . . . . 75 GLU N . 50825 1 137 . 1 . 1 76 76 GLN H H 1 7.532 0.000 . 1 . . . . . 76 GLN H . 50825 1 138 . 1 . 1 76 76 GLN N N 15 121.750 0.000 . 1 . . . . . 76 GLN N . 50825 1 139 . 1 . 1 77 77 LYS H H 1 8.321 0.000 . 1 . . . . . 77 LYS H . 50825 1 140 . 1 . 1 77 77 LYS N N 15 118.648 0.000 . 1 . . . . . 77 LYS N . 50825 1 141 . 1 . 1 78 78 GLN H H 1 8.240 0.000 . 1 . . . . . 78 GLN H . 50825 1 142 . 1 . 1 78 78 GLN N N 15 117.869 0.000 . 1 . . . . . 78 GLN N . 50825 1 143 . 1 . 1 79 79 ALA H H 1 7.548 0.000 . 1 . . . . . 79 ALA H . 50825 1 144 . 1 . 1 79 79 ALA N N 15 121.772 0.000 . 1 . . . . . 79 ALA N . 50825 1 145 . 1 . 1 80 80 VAL H H 1 7.689 0.000 . 1 . . . . . 80 VAL H . 50825 1 146 . 1 . 1 80 80 VAL N N 15 118.945 0.000 . 1 . . . . . 80 VAL N . 50825 1 147 . 1 . 1 81 81 LYS H H 1 7.992 0.000 . 1 . . . . . 81 LYS H . 50825 1 148 . 1 . 1 81 81 LYS N N 15 119.214 0.000 . 1 . . . . . 81 LYS N . 50825 1 149 . 1 . 1 82 82 GLU H H 1 8.917 0.000 . 1 . . . . . 82 GLU H . 50825 1 150 . 1 . 1 82 82 GLU N N 15 121.610 0.000 . 1 . . . . . 82 GLU N . 50825 1 151 . 1 . 1 83 83 ALA H H 1 7.431 0.000 . 1 . . . . . 83 ALA H . 50825 1 152 . 1 . 1 83 83 ALA N N 15 118.937 0.000 . 1 . . . . . 83 ALA N . 50825 1 153 . 1 . 1 84 84 GLY H H 1 7.854 0.000 . 1 . . . . . 84 GLY H . 50825 1 154 . 1 . 1 84 84 GLY N N 15 104.029 0.000 . 1 . . . . . 84 GLY N . 50825 1 155 . 1 . 1 85 85 ALA H H 1 7.120 0.000 . 1 . . . . . 85 ALA H . 50825 1 156 . 1 . 1 85 85 ALA N N 15 117.110 0.000 . 1 . . . . . 85 ALA N . 50825 1 157 . 1 . 1 86 86 LEU H H 1 9.035 0.000 . 1 . . . . . 86 LEU H . 50825 1 158 . 1 . 1 86 86 LEU N N 15 115.853 0.000 . 1 . . . . . 86 LEU N . 50825 1 159 . 1 . 1 87 87 GLU H H 1 8.355 0.000 . 1 . . . . . 87 GLU H . 50825 1 160 . 1 . 1 87 87 GLU N N 15 117.110 0.000 . 1 . . . . . 87 GLU N . 50825 1 161 . 1 . 1 88 88 LYS H H 1 6.781 0.000 . 1 . . . . . 88 LYS H . 50825 1 162 . 1 . 1 88 88 LYS N N 15 116.129 0.000 . 1 . . . . . 88 LYS N . 50825 1 163 . 1 . 1 89 89 LEU H H 1 8.409 0.000 . 1 . . . . . 89 LEU H . 50825 1 164 . 1 . 1 89 89 LEU N N 15 119.493 0.000 . 1 . . . . . 89 LEU N . 50825 1 165 . 1 . 1 90 90 GLU H H 1 8.345 0.000 . 1 . . . . . 90 GLU H . 50825 1 166 . 1 . 1 90 90 GLU N N 15 117.670 0.000 . 1 . . . . . 90 GLU N . 50825 1 167 . 1 . 1 91 91 GLN H H 1 7.437 0.000 . 1 . . . . . 91 GLN H . 50825 1 168 . 1 . 1 91 91 GLN N N 15 118.093 0.000 . 1 . . . . . 91 GLN N . 50825 1 169 . 1 . 1 92 92 LEU H H 1 7.827 0.000 . 1 . . . . . 92 LEU H . 50825 1 170 . 1 . 1 92 92 LEU N N 15 120.101 0.000 . 1 . . . . . 92 LEU N . 50825 1 171 . 1 . 1 93 93 GLN H H 1 7.510 0.000 . 1 . . . . . 93 GLN H . 50825 1 172 . 1 . 1 93 93 GLN N N 15 116.396 0.000 . 1 . . . . . 93 GLN N . 50825 1 173 . 1 . 1 94 94 SER H H 1 7.626 0.000 . 1 . . . . . 94 SER H . 50825 1 174 . 1 . 1 94 94 SER N N 15 111.049 0.000 . 1 . . . . . 94 SER N . 50825 1 175 . 1 . 1 95 95 HIS H H 1 7.641 0.000 . 1 . . . . . 95 HIS H . 50825 1 176 . 1 . 1 95 95 HIS N N 15 124.849 0.000 . 1 . . . . . 95 HIS N . 50825 1 177 . 1 . 1 96 96 GLU H H 1 8.049 0.000 . 1 . . . . . 96 GLU H . 50825 1 178 . 1 . 1 96 96 GLU N N 15 124.285 0.000 . 1 . . . . . 96 GLU N . 50825 1 179 . 1 . 1 97 97 ASN H H 1 11.553 0.000 . 1 . . . . . 97 ASN H . 50825 1 180 . 1 . 1 97 97 ASN N N 15 124.563 0.000 . 1 . . . . . 97 ASN N . 50825 1 181 . 1 . 1 98 98 GLU H H 1 9.113 0.000 . 1 . . . . . 98 GLU H . 50825 1 182 . 1 . 1 98 98 GLU N N 15 127.938 0.000 . 1 . . . . . 98 GLU N . 50825 1 183 . 1 . 1 99 99 LYS H H 1 8.249 0.000 . 1 . . . . . 99 LYS H . 50825 1 184 . 1 . 1 99 99 LYS N N 15 119.763 0.000 . 1 . . . . . 99 LYS N . 50825 1 185 . 1 . 1 100 100 ILE H H 1 7.204 0.000 . 1 . . . . . 100 ILE H . 50825 1 186 . 1 . 1 100 100 ILE N N 15 120.486 0.000 . 1 . . . . . 100 ILE N . 50825 1 187 . 1 . 1 101 101 GLN H H 1 8.090 0.000 . 1 . . . . . 101 GLN H . 50825 1 188 . 1 . 1 101 101 GLN N N 15 118.080 0.000 . 1 . . . . . 101 GLN N . 50825 1 189 . 1 . 1 102 102 LYS H H 1 7.829 0.000 . 1 . . . . . 102 LYS H . 50825 1 190 . 1 . 1 102 102 LYS N N 15 117.669 0.000 . 1 . . . . . 102 LYS N . 50825 1 191 . 1 . 1 103 103 GLU H H 1 8.087 0.000 . 1 . . . . . 103 GLU H . 50825 1 192 . 1 . 1 103 103 GLU N N 15 119.785 0.000 . 1 . . . . . 103 GLU N . 50825 1 193 . 1 . 1 104 104 ALA H H 1 8.932 0.000 . 1 . . . . . 104 ALA H . 50825 1 194 . 1 . 1 104 104 ALA N N 15 122.736 0.000 . 1 . . . . . 104 ALA N . 50825 1 195 . 1 . 1 105 105 GLN H H 1 8.160 0.000 . 1 . . . . . 105 GLN H . 50825 1 196 . 1 . 1 105 105 GLN N N 15 118.374 0.000 . 1 . . . . . 105 GLN N . 50825 1 197 . 1 . 1 106 106 GLU H H 1 8.291 0.000 . 1 . . . . . 106 GLU H . 50825 1 198 . 1 . 1 106 106 GLU N N 15 119.358 0.000 . 1 . . . . . 106 GLU N . 50825 1 199 . 1 . 1 107 107 ALA H H 1 8.148 0.000 . 1 . . . . . 107 ALA H . 50825 1 200 . 1 . 1 107 107 ALA N N 15 122.028 0.000 . 1 . . . . . 107 ALA N . 50825 1 201 . 1 . 1 108 108 LEU H H 1 8.260 0.000 . 1 . . . . . 108 LEU H . 50825 1 202 . 1 . 1 108 108 LEU N N 15 118.654 0.000 . 1 . . . . . 108 LEU N . 50825 1 203 . 1 . 1 109 109 GLU H H 1 8.122 0.000 . 1 . . . . . 109 GLU H . 50825 1 204 . 1 . 1 109 109 GLU N N 15 118.657 0.000 . 1 . . . . . 109 GLU N . 50825 1 205 . 1 . 1 110 110 LYS H H 1 7.842 0.000 . 1 . . . . . 110 LYS H . 50825 1 206 . 1 . 1 110 110 LYS N N 15 118.937 0.000 . 1 . . . . . 110 LYS N . 50825 1 207 . 1 . 1 111 111 LEU H H 1 7.878 0.000 . 1 . . . . . 111 LEU H . 50825 1 208 . 1 . 1 111 111 LEU N N 15 117.240 0.000 . 1 . . . . . 111 LEU N . 50825 1 209 . 1 . 1 112 112 GLN H H 1 7.711 0.000 . 1 . . . . . 112 GLN H . 50825 1 210 . 1 . 1 112 112 GLN N N 15 116.123 0.000 . 1 . . . . . 112 GLN N . 50825 1 211 . 1 . 1 113 113 SER H H 1 7.829 0.000 . 1 . . . . . 113 SER H . 50825 1 212 . 1 . 1 113 113 SER N N 15 116.821 0.000 . 1 . . . . . 113 SER N . 50825 1 213 . 1 . 1 114 114 HIS H H 1 8.253 0.000 . 1 . . . . . 114 HIS H . 50825 1 214 . 1 . 1 114 114 HIS N N 15 125.831 0.000 . 1 . . . . . 114 HIS N . 50825 1 stop_ save_