################################### # 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_with_IgE _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode with_IgE _Assigned_chem_shift_list.Entry_ID 6735 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 '1H15N chemical shifts of start point of IgE titration' _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 isotropic 6735 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 4 4 VAL H H 1 8.342 0.000 . . . . . . 4 VAL H . 6735 1 2 . 1 1 4 4 VAL N N 15 121.926 0.000 . . . . . . 4 VAL N . 6735 1 3 . 1 1 5 5 CYS H H 1 8.024 0.000 . . . . . . 5 CYS H . 6735 1 4 . 1 1 5 5 CYS N N 15 129.812 0.000 . . . . . . 5 CYS N . 6735 1 5 . 1 1 6 6 ASN H H 1 8.602 0.000 . . . . . . 6 ASN H . 6735 1 6 . 1 1 6 6 ASN N N 15 123.956 0.000 . . . . . . 6 ASN N . 6735 1 7 . 1 1 7 7 THR H H 1 8.047 0.000 . . . . . . 7 THR H . 6735 1 8 . 1 1 7 7 THR N N 15 116.539 0.000 . . . . . . 7 THR N . 6735 1 9 . 1 1 8 8 CYS H H 1 9.330 0.000 . . . . . . 8 CYS H . 6735 1 10 . 1 1 8 8 CYS N N 15 126.712 0.000 . . . . . . 8 CYS N . 6735 1 11 . 1 1 10 10 GLU H H 1 8.532 0.000 . . . . . . 10 GLU H . 6735 1 12 . 1 1 10 10 GLU N N 15 121.691 0.000 . . . . . . 10 GLU N . 6735 1 13 . 1 1 11 11 LYS H H 1 8.788 0.000 . . . . . . 11 LYS H . 6735 1 14 . 1 1 11 11 LYS N N 15 115.161 0.000 . . . . . . 11 LYS N . 6735 1 15 . 1 1 12 12 TRP H H 1 8.516 0.000 . . . . . . 12 TRP H . 6735 1 16 . 1 1 12 12 TRP HE1 H 1 10.436 0.000 . . . . . . 12 TRP HE1 . 6735 1 17 . 1 1 12 12 TRP N N 15 120.531 0.000 . . . . . . 12 TRP N . 6735 1 18 . 1 1 12 12 TRP NE1 N 15 132.220 0.000 . . . . . . 12 TRP NE1 . 6735 1 19 . 1 1 13 13 ILE H H 1 9.845 0.000 . . . . . . 13 ILE H . 6735 1 20 . 1 1 13 13 ILE N N 15 120.543 0.000 . . . . . . 13 ILE N . 6735 1 21 . 1 1 14 14 ASN H H 1 9.093 0.000 . . . . . . 14 ASN H . 6735 1 22 . 1 1 14 14 ASN HD21 H 1 7.206 0.000 . . . . . . 14 ASN HD21 . 6735 1 23 . 1 1 14 14 ASN HD22 H 1 6.442 0.000 . . . . . . 14 ASN HD22 . 6735 1 24 . 1 1 14 14 ASN N N 15 125.580 0.000 . . . . . . 14 ASN N . 6735 1 25 . 1 1 14 14 ASN ND2 N 15 109.173 0.075 . . . . . . 14 ASN ND2 . 6735 1 26 . 1 1 15 15 PHE H H 1 8.365 0.000 . . . . . . 15 PHE H . 6735 1 27 . 1 1 15 15 PHE N N 15 124.348 0.000 . . . . . . 15 PHE N . 6735 1 28 . 1 1 18 18 LYS H H 1 8.072 0.000 . . . . . . 18 LYS H . 6735 1 29 . 1 1 18 18 LYS N N 15 119.017 0.000 . . . . . . 18 LYS N . 6735 1 30 . 1 1 19 19 CYS H H 1 8.964 0.000 . . . . . . 19 CYS H . 6735 1 31 . 1 1 19 19 CYS N N 15 118.935 0.000 . . . . . . 19 CYS N . 6735 1 32 . 1 1 20 20 TYR H H 1 9.783 0.000 . . . . . . 20 TYR H . 6735 1 33 . 1 1 20 20 TYR N N 15 120.303 0.000 . . . . . . 20 TYR N . 6735 1 34 . 1 1 21 21 TYR H H 1 8.464 0.000 . . . . . . 21 TYR H . 6735 1 35 . 1 1 21 21 TYR N N 15 123.492 0.000 . . . . . . 21 TYR N . 6735 1 36 . 1 1 22 22 PHE H H 1 7.608 0.000 . . . . . . 22 PHE H . 6735 1 37 . 1 1 22 22 PHE N N 15 127.584 0.000 . . . . . . 22 PHE N . 6735 1 38 . 1 1 23 23 GLY H H 1 7.781 0.000 . . . . . . 23 GLY H . 6735 1 39 . 1 1 23 23 GLY N N 15 112.291 0.000 . . . . . . 23 GLY N . 6735 1 40 . 1 1 24 24 LYS H H 1 7.629 0.000 . . . . . . 24 LYS H . 6735 1 41 . 1 1 24 24 LYS N N 15 121.035 0.000 . . . . . . 24 LYS N . 6735 1 42 . 1 1 25 25 GLY H H 1 8.056 0.000 . . . . . . 25 GLY H . 6735 1 43 . 1 1 25 25 GLY N N 15 114.144 0.000 . . . . . . 25 GLY N . 6735 1 44 . 1 1 28 28 GLN H H 1 7.367 0.000 . . . . . . 28 GLN H . 6735 1 45 . 1 1 28 28 GLN N N 15 122.785 0.000 . . . . . . 28 GLN N . 6735 1 46 . 1 1 29 29 TRP H H 1 7.503 0.000 . . . . . . 29 TRP H . 6735 1 47 . 1 1 29 29 TRP HE1 H 1 10.424 0.000 . . . . . . 29 TRP HE1 . 6735 1 48 . 1 1 29 29 TRP N N 15 122.892 0.000 . . . . . . 29 TRP N . 6735 1 49 . 1 1 29 29 TRP NE1 N 15 128.829 0.000 . . . . . . 29 TRP NE1 . 6735 1 50 . 1 1 30 30 VAL H H 1 9.261 0.000 . . . . . . 30 VAL H . 6735 1 51 . 1 1 30 30 VAL N N 15 115.009 0.000 . . . . . . 30 VAL N . 6735 1 52 . 1 1 31 31 HIS H H 1 6.363 0.000 . . . . . . 31 HIS H . 6735 1 53 . 1 1 31 31 HIS N N 15 118.129 0.000 . . . . . . 31 HIS N . 6735 1 54 . 1 1 32 32 ALA H H 1 7.939 0.000 . . . . . . 32 ALA H . 6735 1 55 . 1 1 32 32 ALA N N 15 126.491 0.000 . . . . . . 32 ALA N . 6735 1 56 . 1 1 33 33 ARG H H 1 7.713 0.000 . . . . . . 33 ARG H . 6735 1 57 . 1 1 33 33 ARG N N 15 119.902 0.000 . . . . . . 33 ARG N . 6735 1 58 . 1 1 34 34 TYR H H 1 7.878 0.000 . . . . . . 34 TYR H . 6735 1 59 . 1 1 34 34 TYR N N 15 118.432 0.000 . . . . . . 34 TYR N . 6735 1 60 . 1 1 35 35 ALA H H 1 7.807 0.000 . . . . . . 35 ALA H . 6735 1 61 . 1 1 35 35 ALA N N 15 122.561 0.000 . . . . . . 35 ALA N . 6735 1 62 . 1 1 36 36 CYS H H 1 7.815 0.000 . . . . . . 36 CYS H . 6735 1 63 . 1 1 36 36 CYS N N 15 113.641 0.000 . . . . . . 36 CYS N . 6735 1 64 . 1 1 37 37 ASP H H 1 7.956 0.000 . . . . . . 37 ASP H . 6735 1 65 . 1 1 37 37 ASP N N 15 123.507 0.000 . . . . . . 37 ASP N . 6735 1 66 . 1 1 38 38 ASP H H 1 8.550 0.000 . . . . . . 38 ASP H . 6735 1 67 . 1 1 38 38 ASP N N 15 120.450 0.000 . . . . . . 38 ASP N . 6735 1 68 . 1 1 39 39 MET H H 1 7.417 0.000 . . . . . . 39 MET H . 6735 1 69 . 1 1 39 39 MET N N 15 116.678 0.000 . . . . . . 39 MET N . 6735 1 70 . 1 1 40 40 GLU H H 1 8.054 0.000 . . . . . . 40 GLU H . 6735 1 71 . 1 1 40 40 GLU N N 15 112.846 0.000 . . . . . . 40 GLU N . 6735 1 72 . 1 1 41 41 GLY H H 1 8.042 0.000 . . . . . . 41 GLY H . 6735 1 73 . 1 1 41 41 GLY N N 15 105.764 0.000 . . . . . . 41 GLY N . 6735 1 74 . 1 1 42 42 GLN H H 1 8.999 0.000 . . . . . . 42 GLN H . 6735 1 75 . 1 1 42 42 GLN HE21 H 1 7.889 0.000 . . . . . . 42 GLN HE21 . 6735 1 76 . 1 1 42 42 GLN HE22 H 1 6.652 0.000 . . . . . . 42 GLN HE22 . 6735 1 77 . 1 1 42 42 GLN N N 15 116.381 0.000 . . . . . . 42 GLN N . 6735 1 78 . 1 1 42 42 GLN NE2 N 15 112.100 0.003 . . . . . . 42 GLN NE2 . 6735 1 79 . 1 1 43 43 LEU H H 1 8.608 0.000 . . . . . . 43 LEU H . 6735 1 80 . 1 1 43 43 LEU N N 15 125.213 0.000 . . . . . . 43 LEU N . 6735 1 81 . 1 1 44 44 VAL H H 1 8.432 0.000 . . . . . . 44 VAL H . 6735 1 82 . 1 1 44 44 VAL N N 15 121.166 0.000 . . . . . . 44 VAL N . 6735 1 83 . 1 1 45 45 SER H H 1 8.056 0.000 . . . . . . 45 SER H . 6735 1 84 . 1 1 45 45 SER N N 15 120.810 0.000 . . . . . . 45 SER N . 6735 1 85 . 1 1 46 46 ILE H H 1 3.442 0.000 . . . . . . 46 ILE H . 6735 1 86 . 1 1 46 46 ILE N N 15 117.525 0.000 . . . . . . 46 ILE N . 6735 1 87 . 1 1 47 47 HIS H H 1 8.699 0.000 . . . . . . 47 HIS H . 6735 1 88 . 1 1 47 47 HIS N N 15 120.799 0.000 . . . . . . 47 HIS N . 6735 1 89 . 1 1 48 48 SER H H 1 7.160 0.000 . . . . . . 48 SER H . 6735 1 90 . 1 1 48 48 SER N N 15 111.666 0.000 . . . . . . 48 SER N . 6735 1 91 . 1 1 50 50 GLU H H 1 8.891 0.000 . . . . . . 50 GLU H . 6735 1 92 . 1 1 50 50 GLU N N 15 118.974 0.000 . . . . . . 50 GLU N . 6735 1 93 . 1 1 51 51 GLU H H 1 7.828 0.000 . . . . . . 51 GLU H . 6735 1 94 . 1 1 51 51 GLU N N 15 121.522 0.000 . . . . . . 51 GLU N . 6735 1 95 . 1 1 52 52 GLN H H 1 7.733 0.000 . . . . . . 52 GLN H . 6735 1 96 . 1 1 52 52 GLN HE21 H 1 7.113 0.000 . . . . . . 52 GLN HE21 . 6735 1 97 . 1 1 52 52 GLN HE22 H 1 6.485 0.000 . . . . . . 52 GLN HE22 . 6735 1 98 . 1 1 52 52 GLN N N 15 117.935 0.000 . . . . . . 52 GLN N . 6735 1 99 . 1 1 52 52 GLN NE2 N 15 115.342 0.030 . . . . . . 52 GLN NE2 . 6735 1 100 . 1 1 53 53 ASP H H 1 8.550 0.000 . . . . . . 53 ASP H . 6735 1 101 . 1 1 53 53 ASP N N 15 119.670 0.000 . . . . . . 53 ASP N . 6735 1 102 . 1 1 54 54 PHE H H 1 7.315 0.000 . . . . . . 54 PHE H . 6735 1 103 . 1 1 54 54 PHE N N 15 120.149 0.000 . . . . . . 54 PHE N . 6735 1 104 . 1 1 55 55 LEU H H 1 8.010 0.000 . . . . . . 55 LEU H . 6735 1 105 . 1 1 55 55 LEU N N 15 120.630 0.000 . . . . . . 55 LEU N . 6735 1 106 . 1 1 56 56 THR H H 1 8.986 0.000 . . . . . . 56 THR H . 6735 1 107 . 1 1 56 56 THR N N 15 116.266 0.000 . . . . . . 56 THR N . 6735 1 108 . 1 1 57 57 LYS H H 1 7.285 0.000 . . . . . . 57 LYS H . 6735 1 109 . 1 1 57 57 LYS N N 15 118.155 0.000 . . . . . . 57 LYS N . 6735 1 110 . 1 1 58 58 HIS H H 1 6.885 0.000 . . . . . . 58 HIS H . 6735 1 111 . 1 1 58 58 HIS N N 15 114.568 0.000 . . . . . . 58 HIS N . 6735 1 112 . 1 1 59 59 ALA H H 1 7.326 0.000 . . . . . . 59 ALA H . 6735 1 113 . 1 1 59 59 ALA N N 15 122.910 0.000 . . . . . . 59 ALA N . 6735 1 114 . 1 1 60 60 SER H H 1 8.677 0.000 . . . . . . 60 SER H . 6735 1 115 . 1 1 60 60 SER N N 15 114.419 0.000 . . . . . . 60 SER N . 6735 1 116 . 1 1 63 63 GLY H H 1 7.028 0.000 . . . . . . 63 GLY H . 6735 1 117 . 1 1 63 63 GLY N N 15 109.345 0.000 . . . . . . 63 GLY N . 6735 1 118 . 1 1 64 64 SER H H 1 8.511 0.000 . . . . . . 64 SER H . 6735 1 119 . 1 1 64 64 SER N N 15 114.041 0.000 . . . . . . 64 SER N . 6735 1 120 . 1 1 65 65 TRP H H 1 8.355 0.000 . . . . . . 65 TRP H . 6735 1 121 . 1 1 65 65 TRP HE1 H 1 10.316 0.000 . . . . . . 65 TRP HE1 . 6735 1 122 . 1 1 65 65 TRP N N 15 124.399 0.000 . . . . . . 65 TRP N . 6735 1 123 . 1 1 65 65 TRP NE1 N 15 129.288 0.000 . . . . . . 65 TRP NE1 . 6735 1 124 . 1 1 66 66 ILE H H 1 8.146 0.000 . . . . . . 66 ILE H . 6735 1 125 . 1 1 66 66 ILE N N 15 110.081 0.000 . . . . . . 66 ILE N . 6735 1 126 . 1 1 67 67 GLY H H 1 9.560 0.000 . . . . . . 67 GLY H . 6735 1 127 . 1 1 67 67 GLY N N 15 109.907 0.000 . . . . . . 67 GLY N . 6735 1 128 . 1 1 68 68 LEU H H 1 7.357 0.000 . . . . . . 68 LEU H . 6735 1 129 . 1 1 68 68 LEU N N 15 125.340 0.000 . . . . . . 68 LEU N . 6735 1 130 . 1 1 69 69 ARG H H 1 7.595 0.000 . . . . . . 69 ARG H . 6735 1 131 . 1 1 69 69 ARG N N 15 120.221 0.000 . . . . . . 69 ARG N . 6735 1 132 . 1 1 70 70 ASN H H 1 8.783 0.000 . . . . . . 70 ASN H . 6735 1 133 . 1 1 70 70 ASN N N 15 121.924 0.000 . . . . . . 70 ASN N . 6735 1 134 . 1 1 71 71 LEU H H 1 7.780 0.000 . . . . . . 71 LEU H . 6735 1 135 . 1 1 71 71 LEU N N 15 127.174 0.000 . . . . . . 71 LEU N . 6735 1 136 . 1 1 74 74 LYS H H 1 7.833 0.000 . . . . . . 74 LYS H . 6735 1 137 . 1 1 74 74 LYS N N 15 117.149 0.000 . . . . . . 74 LYS N . 6735 1 138 . 1 1 75 75 GLY H H 1 8.589 0.000 . . . . . . 75 GLY H . 6735 1 139 . 1 1 75 75 GLY N N 15 108.566 0.000 . . . . . . 75 GLY N . 6735 1 140 . 1 1 76 76 GLU H H 1 7.439 0.000 . . . . . . 76 GLU H . 6735 1 141 . 1 1 76 76 GLU N N 15 119.042 0.000 . . . . . . 76 GLU N . 6735 1 142 . 1 1 77 77 PHE H H 1 8.704 0.000 . . . . . . 77 PHE H . 6735 1 143 . 1 1 77 77 PHE N N 15 123.557 0.000 . . . . . . 77 PHE N . 6735 1 144 . 1 1 78 78 ILE H H 1 8.498 0.000 . . . . . . 78 ILE H . 6735 1 145 . 1 1 78 78 ILE N N 15 123.655 0.000 . . . . . . 78 ILE N . 6735 1 146 . 1 1 79 79 TRP H H 1 8.674 0.000 . . . . . . 79 TRP H . 6735 1 147 . 1 1 79 79 TRP HE1 H 1 10.135 0.000 . . . . . . 79 TRP HE1 . 6735 1 148 . 1 1 79 79 TRP N N 15 129.862 0.000 . . . . . . 79 TRP N . 6735 1 149 . 1 1 79 79 TRP NE1 N 15 129.021 0.000 . . . . . . 79 TRP NE1 . 6735 1 150 . 1 1 80 80 VAL H H 1 9.058 0.000 . . . . . . 80 VAL H . 6735 1 151 . 1 1 80 80 VAL N N 15 117.915 0.000 . . . . . . 80 VAL N . 6735 1 152 . 1 1 81 81 ASP H H 1 7.766 0.000 . . . . . . 81 ASP H . 6735 1 153 . 1 1 81 81 ASP N N 15 118.152 0.000 . . . . . . 81 ASP N . 6735 1 154 . 1 1 82 82 GLY H H 1 8.778 0.000 . . . . . . 82 GLY H . 6735 1 155 . 1 1 82 82 GLY N N 15 109.736 0.000 . . . . . . 82 GLY N . 6735 1 156 . 1 1 83 83 SER H H 1 8.537 0.000 . . . . . . 83 SER H . 6735 1 157 . 1 1 83 83 SER N N 15 117.751 0.000 . . . . . . 83 SER N . 6735 1 158 . 1 1 84 84 HIS H H 1 8.457 0.000 . . . . . . 84 HIS H . 6735 1 159 . 1 1 84 84 HIS N N 15 118.296 0.000 . . . . . . 84 HIS N . 6735 1 160 . 1 1 85 85 VAL H H 1 9.206 0.000 . . . . . . 85 VAL H . 6735 1 161 . 1 1 85 85 VAL N N 15 121.572 0.000 . . . . . . 85 VAL N . 6735 1 162 . 1 1 86 86 ASP H H 1 9.089 0.000 . . . . . . 86 ASP H . 6735 1 163 . 1 1 86 86 ASP N N 15 128.800 0.000 . . . . . . 86 ASP N . 6735 1 164 . 1 1 87 87 TYR H H 1 10.021 0.000 . . . . . . 87 TYR H . 6735 1 165 . 1 1 87 87 TYR N N 15 125.615 0.000 . . . . . . 87 TYR N . 6735 1 166 . 1 1 88 88 SER H H 1 7.196 0.000 . . . . . . 88 SER H . 6735 1 167 . 1 1 88 88 SER N N 15 118.818 0.000 . . . . . . 88 SER N . 6735 1 168 . 1 1 89 89 ASN H H 1 2.614 0.000 . . . . . . 89 ASN H . 6735 1 169 . 1 1 89 89 ASN HD21 H 1 7.089 0.000 . . . . . . 89 ASN HD21 . 6735 1 170 . 1 1 89 89 ASN HD22 H 1 6.096 0.000 . . . . . . 89 ASN HD22 . 6735 1 171 . 1 1 89 89 ASN N N 15 115.173 0.000 . . . . . . 89 ASN N . 6735 1 172 . 1 1 89 89 ASN ND2 N 15 111.813 0.400 . . . . . . 89 ASN ND2 . 6735 1 173 . 1 1 90 90 TRP H H 1 7.448 0.000 . . . . . . 90 TRP H . 6735 1 174 . 1 1 90 90 TRP HE1 H 1 10.219 0.000 . . . . . . 90 TRP HE1 . 6735 1 175 . 1 1 90 90 TRP N N 15 120.414 0.000 . . . . . . 90 TRP N . 6735 1 176 . 1 1 90 90 TRP NE1 N 15 127.928 0.000 . . . . . . 90 TRP NE1 . 6735 1 177 . 1 1 91 91 ALA H H 1 9.412 0.000 . . . . . . 91 ALA H . 6735 1 178 . 1 1 91 91 ALA N N 15 126.206 0.000 . . . . . . 91 ALA N . 6735 1 179 . 1 1 94 94 GLU H H 1 7.915 0.000 . . . . . . 94 GLU H . 6735 1 180 . 1 1 94 94 GLU N N 15 118.749 0.000 . . . . . . 94 GLU N . 6735 1 181 . 1 1 104 104 CYS H H 1 8.486 0.000 . . . . . . 104 CYS H . 6735 1 182 . 1 1 104 104 CYS N N 15 118.258 0.000 . . . . . . 104 CYS N . 6735 1 183 . 1 1 105 105 VAL H H 1 7.510 0.000 . . . . . . 105 VAL H . 6735 1 184 . 1 1 105 105 VAL N N 15 119.209 0.000 . . . . . . 105 VAL N . 6735 1 185 . 1 1 106 106 MET H H 1 8.787 0.000 . . . . . . 106 MET H . 6735 1 186 . 1 1 106 106 MET N N 15 120.796 0.000 . . . . . . 106 MET N . 6735 1 187 . 1 1 107 107 MET H H 1 9.450 0.000 . . . . . . 107 MET H . 6735 1 188 . 1 1 107 107 MET N N 15 119.717 0.000 . . . . . . 107 MET N . 6735 1 189 . 1 1 108 108 ARG H H 1 9.112 0.000 . . . . . . 108 ARG H . 6735 1 190 . 1 1 108 108 ARG N N 15 125.350 0.000 . . . . . . 108 ARG N . 6735 1 191 . 1 1 111 111 GLY H H 1 8.296 0.000 . . . . . . 111 GLY H . 6735 1 192 . 1 1 111 111 GLY N N 15 112.225 0.000 . . . . . . 111 GLY N . 6735 1 193 . 1 1 112 112 ARG H H 1 7.272 0.000 . . . . . . 112 ARG H . 6735 1 194 . 1 1 112 112 ARG N N 15 116.197 0.000 . . . . . . 112 ARG N . 6735 1 195 . 1 1 113 113 TRP H H 1 8.395 0.000 . . . . . . 113 TRP H . 6735 1 196 . 1 1 113 113 TRP HE1 H 1 10.935 0.000 . . . . . . 113 TRP HE1 . 6735 1 197 . 1 1 113 113 TRP N N 15 120.193 0.000 . . . . . . 113 TRP N . 6735 1 198 . 1 1 113 113 TRP NE1 N 15 129.988 0.000 . . . . . . 113 TRP NE1 . 6735 1 199 . 1 1 114 114 ASN H H 1 9.217 0.000 . . . . . . 114 ASN H . 6735 1 200 . 1 1 114 114 ASN N N 15 116.264 0.000 . . . . . . 114 ASN N . 6735 1 201 . 1 1 115 115 ASP H H 1 9.232 0.000 . . . . . . 115 ASP H . 6735 1 202 . 1 1 115 115 ASP N N 15 123.016 0.000 . . . . . . 115 ASP N . 6735 1 203 . 1 1 116 116 ALA H H 1 9.471 0.000 . . . . . . 116 ALA H . 6735 1 204 . 1 1 116 116 ALA N N 15 126.618 0.000 . . . . . . 116 ALA N . 6735 1 205 . 1 1 117 117 PHE H H 1 8.486 0.000 . . . . . . 117 PHE H . 6735 1 206 . 1 1 117 117 PHE N N 15 119.663 0.000 . . . . . . 117 PHE N . 6735 1 207 . 1 1 118 118 CYS H H 1 9.003 0.000 . . . . . . 118 CYS H . 6735 1 208 . 1 1 118 118 CYS N N 15 120.601 0.000 . . . . . . 118 CYS N . 6735 1 209 . 1 1 119 119 ASP H H 1 8.696 0.000 . . . . . . 119 ASP H . 6735 1 210 . 1 1 119 119 ASP N N 15 117.089 0.000 . . . . . . 119 ASP N . 6735 1 211 . 1 1 120 120 ARG H H 1 7.930 0.000 . . . . . . 120 ARG H . 6735 1 212 . 1 1 120 120 ARG N N 15 122.636 0.000 . . . . . . 120 ARG N . 6735 1 213 . 1 1 121 121 LYS H H 1 8.464 0.000 . . . . . . 121 LYS H . 6735 1 214 . 1 1 121 121 LYS N N 15 122.078 0.000 . . . . . . 121 LYS N . 6735 1 215 . 1 1 122 122 LEU H H 1 7.980 0.000 . . . . . . 122 LEU H . 6735 1 216 . 1 1 122 122 LEU N N 15 123.816 0.000 . . . . . . 122 LEU N . 6735 1 217 . 1 1 124 124 ALA H H 1 7.479 0.000 . . . . . . 124 ALA H . 6735 1 218 . 1 1 124 124 ALA N N 15 119.213 0.000 . . . . . . 124 ALA N . 6735 1 219 . 1 1 125 125 TRP H H 1 7.633 0.000 . . . . . . 125 TRP H . 6735 1 220 . 1 1 125 125 TRP HE1 H 1 9.824 0.000 . . . . . . 125 TRP HE1 . 6735 1 221 . 1 1 125 125 TRP N N 15 116.083 0.000 . . . . . . 125 TRP N . 6735 1 222 . 1 1 125 125 TRP NE1 N 15 130.141 0.000 . . . . . . 125 TRP NE1 . 6735 1 223 . 1 1 126 126 VAL H H 1 7.306 0.000 . . . . . . 126 VAL H . 6735 1 224 . 1 1 126 126 VAL N N 15 118.133 0.000 . . . . . . 126 VAL N . 6735 1 225 . 1 1 127 127 CYS H H 1 9.209 0.000 . . . . . . 127 CYS H . 6735 1 226 . 1 1 127 127 CYS N N 15 123.009 0.000 . . . . . . 127 CYS N . 6735 1 227 . 1 1 128 128 ASP H H 1 10.278 0.000 . . . . . . 128 ASP H . 6735 1 228 . 1 1 128 128 ASP N N 15 120.331 0.000 . . . . . . 128 ASP N . 6735 1 229 . 1 1 129 129 ARG H H 1 7.987 0.000 . . . . . . 129 ARG H . 6735 1 230 . 1 1 129 129 ARG N N 15 110.650 0.000 . . . . . . 129 ARG N . 6735 1 231 . 1 1 130 130 LEU H H 1 8.579 0.000 . . . . . . 130 LEU H . 6735 1 232 . 1 1 130 130 LEU N N 15 121.410 0.000 . . . . . . 130 LEU N . 6735 1 233 . 1 1 131 131 ALA H H 1 8.251 0.000 . . . . . . 131 ALA H . 6735 1 234 . 1 1 131 131 ALA N N 15 124.720 0.000 . . . . . . 131 ALA N . 6735 1 235 . 1 1 132 132 THR H H 1 8.706 0.000 . . . . . . 132 THR H . 6735 1 236 . 1 1 132 132 THR N N 15 114.652 0.000 . . . . . . 132 THR N . 6735 1 237 . 1 1 133 133 CYS H H 1 9.225 0.000 . . . . . . 133 CYS H . 6735 1 238 . 1 1 133 133 CYS N N 15 125.275 0.000 . . . . . . 133 CYS N . 6735 1 239 . 1 1 137 137 ALA H H 1 7.859 0.000 . . . . . . 137 ALA H . 6735 1 240 . 1 1 137 137 ALA N N 15 129.541 0.000 . . . . . . 137 ALA N . 6735 1 241 . 1 1 139 139 GLU H H 1 7.982 0.000 . . . . . . 139 GLU H . 6735 1 242 . 1 1 139 139 GLU N N 15 127.480 0.000 . . . . . . 139 GLU N . 6735 1 243 . 1 1 140 140 GLY H H 1 7.991 0.000 . . . . . . 140 GLY H . 6735 1 244 . 1 1 140 140 GLY N N 15 116.010 0.000 . . . . . . 140 GLY N . 6735 1 245 . 1 1 141 141 SER H H 1 7.851 0.000 . . . . . . 141 SER H . 6735 1 246 . 1 1 141 141 SER N N 15 121.462 0.000 . . . . . . 141 SER N . 6735 1 247 . 1 1 143 143 GLU H H 1 7.914 0.000 . . . . . . 143 GLU H . 6735 1 248 . 1 1 143 143 GLU N N 15 125.166 0.000 . . . . . . 143 GLU N . 6735 1 stop_ save_