################################### # 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4411 _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 $chem_shift_ref _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 ; Several unassigned signals were observed in HSQC spectrum. 89% TGF-beta3 residues were identified in the proton and heteronuclear spectra. The assignment were hampered by poor chemical shift dispersion of resonances from flexible segments of the molecule and by exchange broadening. Sequence-specific assignments were not made for backbone resonances of residues 6-16,19,20,35 and 111. ; _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 '1H-15N HSQC' 1 $sample_1 . 4411 1 2 '1H-15N TOCSY-HSQC' 1 $sample_1 . 4411 1 3 '1H-15N NOESY-HSQC' 1 $sample_1 . 4411 1 4 '1H TOCSY' 1 $sample_1 . 4411 1 5 '1H NOESY' 1 $sample_1 . 4411 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 ALA HA H 1 4.11 0.02 . 1 . . . . . . . . 4411 1 2 . 1 1 2 2 LEU N N 15 121.4 0.1 . 1 . . . . . . . . 4411 1 3 . 1 1 2 2 LEU H H 1 8.53 0.02 . 1 . . . . . . . . 4411 1 4 . 1 1 2 2 LEU HA H 1 4.41 0.02 . 1 . . . . . . . . 4411 1 5 . 1 1 3 3 ASP N N 15 120.1 0.1 . 1 . . . . . . . . 4411 1 6 . 1 1 3 3 ASP H H 1 8.41 0.02 . 1 . . . . . . . . 4411 1 7 . 1 1 3 3 ASP HA H 1 4.81 0.02 . 1 . . . . . . . . 4411 1 8 . 1 1 4 4 THR N N 15 114.5 0.1 . 1 . . . . . . . . 4411 1 9 . 1 1 4 4 THR H H 1 7.97 0.02 . 1 . . . . . . . . 4411 1 10 . 1 1 4 4 THR HA H 1 4.08 0.02 . 1 . . . . . . . . 4411 1 11 . 1 1 5 5 ASN N N 15 121.0 0.1 . 1 . . . . . . . . 4411 1 12 . 1 1 5 5 ASN H H 1 8.18 0.02 . 1 . . . . . . . . 4411 1 13 . 1 1 5 5 ASN HA H 1 4.68 0.02 . 1 . . . . . . . . 4411 1 14 . 1 1 16 16 CYS HA H 1 4.81 0.02 . 1 . . . . . . . . 4411 1 15 . 1 1 17 17 VAL N N 15 120.2 0.1 . 1 . . . . . . . . 4411 1 16 . 1 1 17 17 VAL H H 1 7.78 0.02 . 1 . . . . . . . . 4411 1 17 . 1 1 17 17 VAL HA H 1 4.15 0.02 . 1 . . . . . . . . 4411 1 18 . 1 1 18 18 ARG N N 15 127.8 0.1 . 1 . . . . . . . . 4411 1 19 . 1 1 18 18 ARG H H 1 8.96 0.02 . 1 . . . . . . . . 4411 1 20 . 1 1 18 18 ARG HA H 1 4.63 0.02 . 1 . . . . . . . . 4411 1 21 . 1 1 20 20 LEU HA H 1 4.55 0.02 . 1 . . . . . . . . 4411 1 22 . 1 1 21 21 TYR N N 15 131.2 0.1 . 1 . . . . . . . . 4411 1 23 . 1 1 21 21 TYR H H 1 8.99 0.02 . 1 . . . . . . . . 4411 1 24 . 1 1 21 21 TYR HA H 1 4.22 0.02 . 1 . . . . . . . . 4411 1 25 . 1 1 22 22 ILE N N 15 128.2 0.1 . 1 . . . . . . . . 4411 1 26 . 1 1 22 22 ILE H H 1 7.92 0.02 . 1 . . . . . . . . 4411 1 27 . 1 1 22 22 ILE HA H 1 3.82 0.02 . 1 . . . . . . . . 4411 1 28 . 1 1 23 23 ASP N N 15 118.2 0.1 . 1 . . . . . . . . 4411 1 29 . 1 1 23 23 ASP H H 1 8.55 0.02 . 1 . . . . . . . . 4411 1 30 . 1 1 23 23 ASP HA H 1 4.61 0.02 . 1 . . . . . . . . 4411 1 31 . 1 1 24 24 PHE N N 15 125.5 0.1 . 1 . . . . . . . . 4411 1 32 . 1 1 24 24 PHE H H 1 8.28 0.02 . 1 . . . . . . . . 4411 1 33 . 1 1 24 24 PHE HA H 1 3.97 0.02 . 1 . . . . . . . . 4411 1 34 . 1 1 25 25 ARG N N 15 118.8 0.1 . 1 . . . . . . . . 4411 1 35 . 1 1 25 25 ARG H H 1 8.74 0.02 . 1 . . . . . . . . 4411 1 36 . 1 1 25 25 ARG HA H 1 3.94 0.02 . 1 . . . . . . . . 4411 1 37 . 1 1 26 26 GLN N N 15 115.8 0.1 . 1 . . . . . . . . 4411 1 38 . 1 1 26 26 GLN H H 1 8.46 0.02 . 1 . . . . . . . . 4411 1 39 . 1 1 26 26 GLN HA H 1 4.17 0.02 . 1 . . . . . . . . 4411 1 40 . 1 1 27 27 ASP N N 15 113.9 0.1 . 1 . . . . . . . . 4411 1 41 . 1 1 27 27 ASP H H 1 8.04 0.02 . 1 . . . . . . . . 4411 1 42 . 1 1 27 27 ASP HA H 1 4.91 0.02 . 1 . . . . . . . . 4411 1 43 . 1 1 28 28 LEU N N 15 116.7 0.1 . 1 . . . . . . . . 4411 1 44 . 1 1 28 28 LEU H H 1 6.62 0.02 . 1 . . . . . . . . 4411 1 45 . 1 1 28 28 LEU HA H 1 4.22 0.02 . 1 . . . . . . . . 4411 1 46 . 1 1 29 29 GLY N N 15 108.6 0.1 . 1 . . . . . . . . 4411 1 47 . 1 1 29 29 GLY H H 1 8.18 0.02 . 1 . . . . . . . . 4411 1 48 . 1 1 29 29 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . 4411 1 49 . 1 1 29 29 GLY HA3 H 1 4.34 0.02 . 2 . . . . . . . . 4411 1 50 . 1 1 30 30 TRP N N 15 121.4 0.1 . 1 . . . . . . . . 4411 1 51 . 1 1 30 30 TRP H H 1 7.84 0.02 . 1 . . . . . . . . 4411 1 52 . 1 1 30 30 TRP HA H 1 4.81 0.02 . 1 . . . . . . . . 4411 1 53 . 1 1 30 30 TRP NE1 N 15 127.4 0.1 . 1 . . . . . . . . 4411 1 54 . 1 1 30 30 TRP HE1 H 1 10.15 0.02 . 1 . . . . . . . . 4411 1 55 . 1 1 31 31 LYS N N 15 121.5 0.1 . 1 . . . . . . . . 4411 1 56 . 1 1 31 31 LYS H H 1 8.31 0.02 . 1 . . . . . . . . 4411 1 57 . 1 1 31 31 LYS HA H 1 4.14 0.02 . 1 . . . . . . . . 4411 1 58 . 1 1 32 32 TRP N N 15 114.3 0.1 . 1 . . . . . . . . 4411 1 59 . 1 1 32 32 TRP H H 1 7.18 0.02 . 1 . . . . . . . . 4411 1 60 . 1 1 32 32 TRP HA H 1 4.62 0.02 . 1 . . . . . . . . 4411 1 61 . 1 1 32 32 TRP NE1 N 15 128.7 0.1 . 1 . . . . . . . . 4411 1 62 . 1 1 32 32 TRP HE1 H 1 9.88 0.02 . 1 . . . . . . . . 4411 1 63 . 1 1 33 33 VAL N N 15 122.7 0.1 . 1 . . . . . . . . 4411 1 64 . 1 1 33 33 VAL H H 1 6.80 0.02 . 1 . . . . . . . . 4411 1 65 . 1 1 33 33 VAL HA H 1 3.46 0.02 . 1 . . . . . . . . 4411 1 66 . 1 1 34 34 HIS N N 15 128.9 0.1 . 1 . . . . . . . . 4411 1 67 . 1 1 34 34 HIS H H 1 9.06 0.02 . 1 . . . . . . . . 4411 1 68 . 1 1 34 34 HIS HA H 1 4.69 0.02 . 1 . . . . . . . . 4411 1 69 . 1 1 35 35 GLU HA H 1 4.53 0.02 . 1 . . . . . . . . 4411 1 70 . 1 1 36 36 PRO HA H 1 5.06 0.02 . 1 . . . . . . . . 4411 1 71 . 1 1 37 37 LYS N N 15 116.2 0.1 . 1 . . . . . . . . 4411 1 72 . 1 1 37 37 LYS H H 1 8.80 0.02 . 1 . . . . . . . . 4411 1 73 . 1 1 37 37 LYS HA H 1 4.37 0.02 . 1 . . . . . . . . 4411 1 74 . 1 1 38 38 GLY N N 15 105.9 0.1 . 1 . . . . . . . . 4411 1 75 . 1 1 38 38 GLY H H 1 7.67 0.02 . 1 . . . . . . . . 4411 1 76 . 1 1 38 38 GLY HA2 H 1 3.37 0.02 . 2 . . . . . . . . 4411 1 77 . 1 1 38 38 GLY HA3 H 1 3.93 0.02 . 2 . . . . . . . . 4411 1 78 . 1 1 39 39 TYR N N 15 116.5 0.1 . 1 . . . . . . . . 4411 1 79 . 1 1 39 39 TYR H H 1 7.99 0.02 . 1 . . . . . . . . 4411 1 80 . 1 1 39 39 TYR HA H 1 4.71 0.02 . 1 . . . . . . . . 4411 1 81 . 1 1 40 40 TYR N N 15 120.1 0.1 . 1 . . . . . . . . 4411 1 82 . 1 1 40 40 TYR H H 1 8.62 0.02 . 1 . . . . . . . . 4411 1 83 . 1 1 40 40 TYR HA H 1 4.58 0.02 . 1 . . . . . . . . 4411 1 84 . 1 1 41 41 ALA N N 15 130.0 0.1 . 1 . . . . . . . . 4411 1 85 . 1 1 41 41 ALA H H 1 7.10 0.02 . 1 . . . . . . . . 4411 1 86 . 1 1 41 41 ALA HA H 1 4.29 0.02 . 1 . . . . . . . . 4411 1 87 . 1 1 42 42 ASN N N 15 105.0 0.1 . 1 . . . . . . . . 4411 1 88 . 1 1 42 42 ASN H H 1 7.85 0.02 . 1 . . . . . . . . 4411 1 89 . 1 1 42 42 ASN HA H 1 4.87 0.02 . 1 . . . . . . . . 4411 1 90 . 1 1 43 43 PHE N N 15 110.0 0.1 . 1 . . . . . . . . 4411 1 91 . 1 1 43 43 PHE H H 1 8.24 0.02 . 1 . . . . . . . . 4411 1 92 . 1 1 43 43 PHE HA H 1 4.81 0.02 . 1 . . . . . . . . 4411 1 93 . 1 1 44 44 CYS N N 15 118.3 0.1 . 1 . . . . . . . . 4411 1 94 . 1 1 44 44 CYS H H 1 8.87 0.02 . 1 . . . . . . . . 4411 1 95 . 1 1 44 44 CYS HA H 1 5.15 0.02 . 1 . . . . . . . . 4411 1 96 . 1 1 45 45 SER N N 15 114.9 0.1 . 1 . . . . . . . . 4411 1 97 . 1 1 45 45 SER H H 1 8.30 0.02 . 1 . . . . . . . . 4411 1 98 . 1 1 45 45 SER HA H 1 4.73 0.02 . 1 . . . . . . . . 4411 1 99 . 1 1 46 46 GLY N N 15 115.6 0.1 . 1 . . . . . . . . 4411 1 100 . 1 1 46 46 GLY H H 1 8.62 0.02 . 1 . . . . . . . . 4411 1 101 . 1 1 46 46 GLY HA2 H 1 3.90 0.02 . 2 . . . . . . . . 4411 1 102 . 1 1 46 46 GLY HA3 H 1 3.98 0.02 . 2 . . . . . . . . 4411 1 103 . 1 1 47 47 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 4411 1 104 . 1 1 48 48 CYS N N 15 117.7 0.1 . 1 . . . . . . . . 4411 1 105 . 1 1 48 48 CYS H H 1 8.09 0.02 . 1 . . . . . . . . 4411 1 106 . 1 1 48 48 CYS HA H 1 5.09 0.02 . 1 . . . . . . . . 4411 1 107 . 1 1 49 49 PRO HA H 1 4.48 0.02 . 1 . . . . . . . . 4411 1 108 . 1 1 50 50 TYR N N 15 120.3 0.1 . 1 . . . . . . . . 4411 1 109 . 1 1 50 50 TYR H H 1 8.14 0.02 . 1 . . . . . . . . 4411 1 110 . 1 1 50 50 TYR HA H 1 4.41 0.02 . 1 . . . . . . . . 4411 1 111 . 1 1 51 51 LEU N N 15 124.9 0.1 . 1 . . . . . . . . 4411 1 112 . 1 1 51 51 LEU H H 1 7.75 0.02 . 1 . . . . . . . . 4411 1 113 . 1 1 51 51 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . 4411 1 114 . 1 1 52 52 ARG N N 15 121.9 0.1 . 1 . . . . . . . . 4411 1 115 . 1 1 52 52 ARG H H 1 8.11 0.02 . 1 . . . . . . . . 4411 1 116 . 1 1 52 52 ARG HA H 1 4.26 0.02 . 1 . . . . . . . . 4411 1 117 . 1 1 53 53 SER N N 15 116.1 0.1 . 1 . . . . . . . . 4411 1 118 . 1 1 53 53 SER H H 1 8.13 0.02 . 1 . . . . . . . . 4411 1 119 . 1 1 53 53 SER HA H 1 4.43 0.02 . 1 . . . . . . . . 4411 1 120 . 1 1 54 54 ALA N N 15 125.3 0.1 . 1 . . . . . . . . 4411 1 121 . 1 1 54 54 ALA H H 1 8.29 0.02 . 1 . . . . . . . . 4411 1 122 . 1 1 54 54 ALA HA H 1 4.37 0.02 . 1 . . . . . . . . 4411 1 123 . 1 1 55 55 ASP N N 15 117.3 0.1 . 1 . . . . . . . . 4411 1 124 . 1 1 55 55 ASP H H 1 8.30 0.02 . 1 . . . . . . . . 4411 1 125 . 1 1 55 55 ASP HA H 1 4.77 0.02 . 1 . . . . . . . . 4411 1 126 . 1 1 56 56 THR N N 15 113.2 0.1 . 1 . . . . . . . . 4411 1 127 . 1 1 56 56 THR H H 1 8.00 0.02 . 1 . . . . . . . . 4411 1 128 . 1 1 56 56 THR HA H 1 4.40 0.02 . 1 . . . . . . . . 4411 1 129 . 1 1 57 57 THR N N 15 114.8 0.1 . 1 . . . . . . . . 4411 1 130 . 1 1 57 57 THR H H 1 8.02 0.02 . 1 . . . . . . . . 4411 1 131 . 1 1 57 57 THR HA H 1 4.32 0.02 . 1 . . . . . . . . 4411 1 132 . 1 1 58 58 HIS N N 15 119.4 0.1 . 1 . . . . . . . . 4411 1 133 . 1 1 58 58 HIS H H 1 8.36 0.02 . 1 . . . . . . . . 4411 1 134 . 1 1 58 58 HIS HA H 1 4.76 0.02 . 1 . . . . . . . . 4411 1 135 . 1 1 59 59 SER N N 15 116.0 0.1 . 1 . . . . . . . . 4411 1 136 . 1 1 59 59 SER H H 1 8.24 0.02 . 1 . . . . . . . . 4411 1 137 . 1 1 59 59 SER HA H 1 4.55 0.02 . 1 . . . . . . . . 4411 1 138 . 1 1 60 60 THR N N 15 115.7 0.1 . 1 . . . . . . . . 4411 1 139 . 1 1 60 60 THR H H 1 8.19 0.02 . 1 . . . . . . . . 4411 1 140 . 1 1 60 60 THR HA H 1 4.43 0.02 . 1 . . . . . . . . 4411 1 141 . 1 1 61 61 VAL N N 15 121.1 0.1 . 1 . . . . . . . . 4411 1 142 . 1 1 61 61 VAL H H 1 8.03 0.02 . 1 . . . . . . . . 4411 1 143 . 1 1 61 61 VAL HA H 1 4.11 0.02 . 1 . . . . . . . . 4411 1 144 . 1 1 62 62 LEU N N 15 123.9 0.1 . 1 . . . . . . . . 4411 1 145 . 1 1 62 62 LEU H H 1 8.08 0.02 . 1 . . . . . . . . 4411 1 146 . 1 1 62 62 LEU HA H 1 4.32 0.02 . 1 . . . . . . . . 4411 1 147 . 1 1 63 63 GLY N N 15 108.3 0.1 . 1 . . . . . . . . 4411 1 148 . 1 1 63 63 GLY H H 1 8.12 0.02 . 1 . . . . . . . . 4411 1 149 . 1 1 63 63 GLY HA2 H 1 3.92 0.02 . 2 . . . . . . . . 4411 1 150 . 1 1 63 63 GLY HA3 H 1 3.96 0.02 . 2 . . . . . . . . 4411 1 151 . 1 1 64 64 LEU N N 15 121.0 0.1 . 1 . . . . . . . . 4411 1 152 . 1 1 64 64 LEU H H 1 7.84 0.02 . 1 . . . . . . . . 4411 1 153 . 1 1 64 64 LEU HA H 1 4.25 0.02 . 1 . . . . . . . . 4411 1 154 . 1 1 65 65 TYR N N 15 118.6 0.1 . 1 . . . . . . . . 4411 1 155 . 1 1 65 65 TYR H H 1 8.02 0.02 . 1 . . . . . . . . 4411 1 156 . 1 1 65 65 TYR HA H 1 4.54 0.02 . 1 . . . . . . . . 4411 1 157 . 1 1 66 66 ASN N N 15 118.8 0.1 . 1 . . . . . . . . 4411 1 158 . 1 1 66 66 ASN H H 1 8.18 0.02 . 1 . . . . . . . . 4411 1 159 . 1 1 66 66 ASN HA H 1 4.72 0.02 . 1 . . . . . . . . 4411 1 160 . 1 1 67 67 THR N N 15 113.1 0.1 . 1 . . . . . . . . 4411 1 161 . 1 1 67 67 THR H H 1 7.92 0.02 . 1 . . . . . . . . 4411 1 162 . 1 1 67 67 THR HA H 1 4.33 0.02 . 1 . . . . . . . . 4411 1 163 . 1 1 68 68 LEU N N 15 122.4 0.1 . 1 . . . . . . . . 4411 1 164 . 1 1 68 68 LEU H H 1 8.02 0.02 . 1 . . . . . . . . 4411 1 165 . 1 1 68 68 LEU HA H 1 4.38 0.02 . 1 . . . . . . . . 4411 1 166 . 1 1 69 69 ASN N N 15 118.6 0.1 . 1 . . . . . . . . 4411 1 167 . 1 1 69 69 ASN H H 1 8.10 0.02 . 1 . . . . . . . . 4411 1 168 . 1 1 69 69 ASN HA H 1 5.00 0.02 . 1 . . . . . . . . 4411 1 169 . 1 1 70 70 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 4411 1 170 . 1 1 71 71 GLU N N 15 117.1 0.1 . 1 . . . . . . . . 4411 1 171 . 1 1 71 71 GLU H H 1 8.13 0.02 . 1 . . . . . . . . 4411 1 172 . 1 1 71 71 GLU HA H 1 4.33 0.02 . 1 . . . . . . . . 4411 1 173 . 1 1 72 72 ALA N N 15 122.8 0.1 . 1 . . . . . . . . 4411 1 174 . 1 1 72 72 ALA H H 1 7.96 0.02 . 1 . . . . . . . . 4411 1 175 . 1 1 72 72 ALA HA H 1 4.36 0.02 . 1 . . . . . . . . 4411 1 176 . 1 1 73 73 SER N N 15 113.4 0.1 . 1 . . . . . . . . 4411 1 177 . 1 1 73 73 SER H H 1 8.00 0.02 . 1 . . . . . . . . 4411 1 178 . 1 1 73 73 SER HA H 1 4.51 0.02 . 1 . . . . . . . . 4411 1 179 . 1 1 74 74 ALA N N 15 124.2 0.1 . 1 . . . . . . . . 4411 1 180 . 1 1 74 74 ALA H H 1 7.95 0.02 . 1 . . . . . . . . 4411 1 181 . 1 1 74 74 ALA HA H 1 4.63 0.02 . 1 . . . . . . . . 4411 1 182 . 1 1 75 75 SER N N 15 116.1 0.1 . 1 . . . . . . . . 4411 1 183 . 1 1 75 75 SER H H 1 8.21 0.02 . 1 . . . . . . . . 4411 1 184 . 1 1 75 75 SER HA H 1 4.77 0.02 . 1 . . . . . . . . 4411 1 185 . 1 1 76 76 PRO HA H 1 4.45 0.02 . 1 . . . . . . . . 4411 1 186 . 1 1 77 77 CYS N N 15 120.0 0.1 . 1 . . . . . . . . 4411 1 187 . 1 1 77 77 CYS H H 1 8.55 0.02 . 1 . . . . . . . . 4411 1 188 . 1 1 77 77 CYS HA H 1 4.84 0.02 . 1 . . . . . . . . 4411 1 189 . 1 1 78 78 CYS N N 15 125.6 0.1 . 1 . . . . . . . . 4411 1 190 . 1 1 78 78 CYS H H 1 8.58 0.02 . 1 . . . . . . . . 4411 1 191 . 1 1 78 78 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . 4411 1 192 . 1 1 79 79 VAL N N 15 122.8 0.1 . 1 . . . . . . . . 4411 1 193 . 1 1 79 79 VAL H H 1 9.18 0.02 . 1 . . . . . . . . 4411 1 194 . 1 1 79 79 VAL HA H 1 5.04 0.02 . 1 . . . . . . . . 4411 1 195 . 1 1 80 80 PRO HA H 1 4.72 0.02 . 1 . . . . . . . . 4411 1 196 . 1 1 81 81 GLN N N 15 123.0 0.1 . 1 . . . . . . . . 4411 1 197 . 1 1 81 81 GLN H H 1 8.87 0.02 . 1 . . . . . . . . 4411 1 198 . 1 1 81 81 GLN HA H 1 4.50 0.02 . 1 . . . . . . . . 4411 1 199 . 1 1 82 82 ASP N N 15 116.3 0.1 . 1 . . . . . . . . 4411 1 200 . 1 1 82 82 ASP H H 1 7.42 0.02 . 1 . . . . . . . . 4411 1 201 . 1 1 82 82 ASP HA H 1 4.91 0.02 . 1 . . . . . . . . 4411 1 202 . 1 1 83 83 LEU N N 15 125.6 0.1 . 1 . . . . . . . . 4411 1 203 . 1 1 83 83 LEU H H 1 8.50 0.02 . 1 . . . . . . . . 4411 1 204 . 1 1 83 83 LEU HA H 1 5.49 0.02 . 1 . . . . . . . . 4411 1 205 . 1 1 84 84 GLU N N 15 120.5 0.1 . 1 . . . . . . . . 4411 1 206 . 1 1 84 84 GLU H H 1 9.52 0.02 . 1 . . . . . . . . 4411 1 207 . 1 1 84 84 GLU HA H 1 5.05 0.02 . 1 . . . . . . . . 4411 1 208 . 1 1 85 85 PRO HA H 1 5.14 0.02 . 1 . . . . . . . . 4411 1 209 . 1 1 86 86 LEU N N 15 118.8 0.1 . 1 . . . . . . . . 4411 1 210 . 1 1 86 86 LEU H H 1 8.51 0.02 . 1 . . . . . . . . 4411 1 211 . 1 1 86 86 LEU HA H 1 4.65 0.02 . 1 . . . . . . . . 4411 1 212 . 1 1 87 87 THR N N 15 124.2 0.1 . 1 . . . . . . . . 4411 1 213 . 1 1 87 87 THR H H 1 8.44 0.02 . 1 . . . . . . . . 4411 1 214 . 1 1 87 87 THR HA H 1 4.99 0.02 . 1 . . . . . . . . 4411 1 215 . 1 1 88 88 ILE N N 15 121.0 0.1 . 1 . . . . . . . . 4411 1 216 . 1 1 88 88 ILE H H 1 8.95 0.02 . 1 . . . . . . . . 4411 1 217 . 1 1 88 88 ILE HA H 1 5.02 0.02 . 1 . . . . . . . . 4411 1 218 . 1 1 89 89 LEU N N 15 123.0 0.1 . 1 . . . . . . . . 4411 1 219 . 1 1 89 89 LEU H H 1 8.85 0.02 . 1 . . . . . . . . 4411 1 220 . 1 1 89 89 LEU HA H 1 5.55 0.02 . 1 . . . . . . . . 4411 1 221 . 1 1 90 90 TYR N N 15 126.2 0.1 . 1 . . . . . . . . 4411 1 222 . 1 1 90 90 TYR H H 1 9.44 0.02 . 1 . . . . . . . . 4411 1 223 . 1 1 90 90 TYR HA H 1 5.10 0.02 . 1 . . . . . . . . 4411 1 224 . 1 1 91 91 TYR N N 15 118.8 0.1 . 1 . . . . . . . . 4411 1 225 . 1 1 91 91 TYR H H 1 8.99 0.02 . 1 . . . . . . . . 4411 1 226 . 1 1 91 91 TYR HA H 1 4.92 0.02 . 1 . . . . . . . . 4411 1 227 . 1 1 92 92 VAL N N 15 122.7 0.1 . 1 . . . . . . . . 4411 1 228 . 1 1 92 92 VAL H H 1 8.38 0.02 . 1 . . . . . . . . 4411 1 229 . 1 1 92 92 VAL HA H 1 4.16 0.02 . 1 . . . . . . . . 4411 1 230 . 1 1 93 93 GLY N N 15 117.9 0.1 . 1 . . . . . . . . 4411 1 231 . 1 1 93 93 GLY H H 1 8.87 0.02 . 1 . . . . . . . . 4411 1 232 . 1 1 93 93 GLY HA2 H 1 3.66 0.02 . 2 . . . . . . . . 4411 1 233 . 1 1 93 93 GLY HA3 H 1 4.08 0.02 . 2 . . . . . . . . 4411 1 234 . 1 1 94 94 ARG N N 15 125.3 0.1 . 1 . . . . . . . . 4411 1 235 . 1 1 94 94 ARG H H 1 8.80 0.02 . 1 . . . . . . . . 4411 1 236 . 1 1 94 94 ARG HA H 1 4.40 0.02 . 1 . . . . . . . . 4411 1 237 . 1 1 95 95 THR N N 15 119.1 0.1 . 1 . . . . . . . . 4411 1 238 . 1 1 95 95 THR H H 1 8.27 0.02 . 1 . . . . . . . . 4411 1 239 . 1 1 95 95 THR HA H 1 4.67 0.02 . 1 . . . . . . . . 4411 1 240 . 1 1 96 96 PRO HA H 1 3.88 0.02 . 1 . . . . . . . . 4411 1 241 . 1 1 97 97 LYS N N 15 123.1 0.1 . 1 . . . . . . . . 4411 1 242 . 1 1 97 97 LYS H H 1 8.78 0.02 . 1 . . . . . . . . 4411 1 243 . 1 1 97 97 LYS HA H 1 4.34 0.02 . 1 . . . . . . . . 4411 1 244 . 1 1 98 98 VAL N N 15 119.9 0.1 . 1 . . . . . . . . 4411 1 245 . 1 1 98 98 VAL H H 1 7.94 0.02 . 1 . . . . . . . . 4411 1 246 . 1 1 98 98 VAL HA H 1 5.18 0.02 . 1 . . . . . . . . 4411 1 247 . 1 1 99 99 GLU N N 15 123.8 0.1 . 1 . . . . . . . . 4411 1 248 . 1 1 99 99 GLU H H 1 8.97 0.02 . 1 . . . . . . . . 4411 1 249 . 1 1 99 99 GLU HA H 1 4.87 0.02 . 1 . . . . . . . . 4411 1 250 . 1 1 100 100 GLN N N 15 122.2 0.1 . 1 . . . . . . . . 4411 1 251 . 1 1 100 100 GLN H H 1 8.68 0.02 . 1 . . . . . . . . 4411 1 252 . 1 1 100 100 GLN HA H 1 5.04 0.02 . 1 . . . . . . . . 4411 1 253 . 1 1 101 101 LEU N N 15 127.1 0.1 . 1 . . . . . . . . 4411 1 254 . 1 1 101 101 LEU H H 1 9.09 0.02 . 1 . . . . . . . . 4411 1 255 . 1 1 101 101 LEU HA H 1 4.75 0.02 . 1 . . . . . . . . 4411 1 256 . 1 1 102 102 SER N N 15 118.2 0.1 . 1 . . . . . . . . 4411 1 257 . 1 1 102 102 SER H H 1 8.54 0.02 . 1 . . . . . . . . 4411 1 258 . 1 1 102 102 SER HA H 1 4.12 0.02 . 1 . . . . . . . . 4411 1 259 . 1 1 103 103 ASN N N 15 115.8 0.1 . 1 . . . . . . . . 4411 1 260 . 1 1 103 103 ASN H H 1 8.93 0.02 . 1 . . . . . . . . 4411 1 261 . 1 1 103 103 ASN HA H 1 3.96 0.02 . 1 . . . . . . . . 4411 1 262 . 1 1 104 104 MET N N 15 113.8 0.1 . 1 . . . . . . . . 4411 1 263 . 1 1 104 104 MET H H 1 7.44 0.02 . 1 . . . . . . . . 4411 1 264 . 1 1 104 104 MET HA H 1 4.93 0.02 . 1 . . . . . . . . 4411 1 265 . 1 1 105 105 VAL N N 15 121.3 0.1 . 1 . . . . . . . . 4411 1 266 . 1 1 105 105 VAL H H 1 8.67 0.02 . 1 . . . . . . . . 4411 1 267 . 1 1 105 105 VAL HA H 1 4.78 0.02 . 1 . . . . . . . . 4411 1 268 . 1 1 106 106 VAL N N 15 127.8 0.1 . 1 . . . . . . . . 4411 1 269 . 1 1 106 106 VAL H H 1 9.28 0.02 . 1 . . . . . . . . 4411 1 270 . 1 1 106 106 VAL HA H 1 4.12 0.02 . 1 . . . . . . . . 4411 1 271 . 1 1 107 107 LYS N N 15 126.2 0.1 . 1 . . . . . . . . 4411 1 272 . 1 1 107 107 LYS H H 1 8.69 0.02 . 1 . . . . . . . . 4411 1 273 . 1 1 107 107 LYS HA H 1 4.57 0.02 . 1 . . . . . . . . 4411 1 274 . 1 1 108 108 SER N N 15 110.7 0.1 . 1 . . . . . . . . 4411 1 275 . 1 1 108 108 SER H H 1 7.87 0.02 . 1 . . . . . . . . 4411 1 276 . 1 1 108 108 SER HA H 1 4.64 0.02 . 1 . . . . . . . . 4411 1 277 . 1 1 109 109 CYS N N 15 120.0 0.1 . 1 . . . . . . . . 4411 1 278 . 1 1 109 109 CYS H H 1 8.69 0.02 . 1 . . . . . . . . 4411 1 279 . 1 1 109 109 CYS HA H 1 5.26 0.02 . 1 . . . . . . . . 4411 1 280 . 1 1 110 110 LYS N N 15 119.7 0.1 . 1 . . . . . . . . 4411 1 281 . 1 1 110 110 LYS H H 1 9.74 0.02 . 1 . . . . . . . . 4411 1 282 . 1 1 110 110 LYS HA H 1 4.66 0.02 . 1 . . . . . . . . 4411 1 283 . 1 1 111 111 CYS HA H 1 5.19 0.02 . 1 . . . . . . . . 4411 1 284 . 1 1 112 112 SER N N 15 121.9 0.1 . 1 . . . . . . . . 4411 1 285 . 1 1 112 112 SER H H 1 9.18 0.02 . 1 . . . . . . . . 4411 1 286 . 1 1 112 112 SER HA H 1 4.36 0.02 . 1 . . . . . . . . 4411 1 stop_ save_