################################### # 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 50026 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'based on linewidths and signal-to-noise ratios in 3D spectra' _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 '3D NCC' . . . 50026 1 2 '3D CANH' . . . 50026 1 3 '3D CONH' . . . 50026 1 4 '3D NHH' . . . 50026 1 5 '3D HN(CO)CX' . . . 50026 1 6 '3D CAN(H)H' . . . 50026 1 7 '3D CON(H)H' . . . 50026 1 8 '3D NHH' . . . 50026 1 9 '3D CANH' . . . 50026 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 51 51 GLY H H 1 8.473 0.05 . . . . . . . 40 G HN . 50026 1 2 . 1 . 1 51 51 GLY C C 13 172.714 0.1 . . . . . . . 40 G CO . 50026 1 3 . 1 . 1 51 51 GLY CA C 13 45.137 0.1 . . . . . . . 40 G CA . 50026 1 4 . 1 . 1 51 51 GLY N N 15 107.143 0.1 . . . . . . . 40 G N . 50026 1 5 . 1 . 1 52 52 TYR H H 1 6.912 0.05 . . . . . . . 41 Y HN . 50026 1 6 . 1 . 1 52 52 TYR C C 13 176.324 0.1 . . . . . . . 41 Y CO . 50026 1 7 . 1 . 1 52 52 TYR CA C 13 57.563 0.1 . . . . . . . 41 Y CA . 50026 1 8 . 1 . 1 52 52 TYR CB C 13 35.583 0.1 . . . . . . . 41 Y CB . 50026 1 9 . 1 . 1 52 52 TYR N N 15 108.868 0.1 . . . . . . . 41 Y N . 50026 1 10 . 1 . 1 53 53 SER H H 1 7.630 0.05 . . . . . . . 42 S HN . 50026 1 11 . 1 . 1 53 53 SER C C 13 172.138 0.1 . . . . . . . 42 S CO . 50026 1 12 . 1 . 1 53 53 SER CA C 13 59.474 0.1 . . . . . . . 42 S CA . 50026 1 13 . 1 . 1 53 53 SER CB C 13 65.014 0.1 . . . . . . . 42 S CB . 50026 1 14 . 1 . 1 53 53 SER N N 15 114.424 0.1 . . . . . . . 42 S N . 50026 1 15 . 1 . 1 54 54 GLN H H 1 9.267 0.05 . . . . . . . 43 Q HN . 50026 1 16 . 1 . 1 54 54 GLN C C 13 176.337 0.1 . . . . . . . 43 Q CO . 50026 1 17 . 1 . 1 54 54 GLN CA C 13 55.069 0.1 . . . . . . . 43 Q CA . 50026 1 18 . 1 . 1 54 54 GLN CB C 13 33.463 0.1 . . . . . . . 43 Q CB . 50026 1 19 . 1 . 1 54 54 GLN N N 15 124.453 0.1 . . . . . . . 43 Q N . 50026 1 20 . 1 . 1 71 71 SER H H 1 8.565 0.05 . . . . . . . 44 S HN . 50026 1 21 . 1 . 1 71 71 SER C C 13 173.782 0.1 . . . . . . . 44 S CO . 50026 1 22 . 1 . 1 71 71 SER CA C 13 56.860 0.1 . . . . . . . 44 S CA . 50026 1 23 . 1 . 1 71 71 SER CB C 13 65.385 0.1 . . . . . . . 44 S CB . 50026 1 24 . 1 . 1 71 71 SER N N 15 121.583 0.1 . . . . . . . 44 S N . 50026 1 25 . 1 . 1 72 72 THR H H 1 9.289 0.05 . . . . . . . 45 T HN . 50026 1 26 . 1 . 1 72 72 THR C C 13 173.610 0.1 . . . . . . . 45 T CO . 50026 1 27 . 1 . 1 72 72 THR CA C 13 63.302 0.1 . . . . . . . 45 T CA . 50026 1 28 . 1 . 1 72 72 THR CB C 13 71.703 0.1 . . . . . . . 45 T CB . 50026 1 29 . 1 . 1 72 72 THR CG2 C 13 21.310 0.1 . . . . . . . 45 T CG . 50026 1 30 . 1 . 1 72 72 THR N N 15 121.773 0.1 . . . . . . . 45 T N . 50026 1 31 . 1 . 1 73 73 ASP H H 1 8.873 0.05 . . . . . . . 46 D HN . 50026 1 32 . 1 . 1 73 73 ASP C C 13 176.717 0.1 . . . . . . . 46 D CO . 50026 1 33 . 1 . 1 73 73 ASP CA C 13 51.123 0.1 . . . . . . . 46 D CA . 50026 1 34 . 1 . 1 73 73 ASP CB C 13 42.929 0.1 . . . . . . . 46 D CB . 50026 1 35 . 1 . 1 73 73 ASP N N 15 127.169 0.1 . . . . . . . 46 D N . 50026 1 36 . 1 . 1 74 74 THR H H 1 10.019 0.05 . . . . . . . 47 T HN . 50026 1 37 . 1 . 1 74 74 THR C C 13 173.863 0.1 . . . . . . . 47 T CO . 50026 1 38 . 1 . 1 74 74 THR CA C 13 63.538 0.1 . . . . . . . 47 T CA . 50026 1 39 . 1 . 1 74 74 THR CB C 13 71.534 0.1 . . . . . . . 47 T CB . 50026 1 40 . 1 . 1 74 74 THR N N 15 121.453 0.1 . . . . . . . 47 T N . 50026 1 41 . 1 . 1 75 75 SER H H 1 9.303 0.05 . . . . . . . 48 S HN . 50026 1 42 . 1 . 1 75 75 SER C C 13 176.776 0.1 . . . . . . . 48 S CO . 50026 1 43 . 1 . 1 75 75 SER CA C 13 59.443 0.1 . . . . . . . 48 S CA . 50026 1 44 . 1 . 1 75 75 SER CB C 13 63.282 0.1 . . . . . . . 48 S CB . 50026 1 45 . 1 . 1 75 75 SER N N 15 121.203 0.1 . . . . . . . 48 S N . 50026 1 46 . 1 . 1 76 76 GLY H H 1 8.288 0.05 . . . . . . . 49 G HN . 50026 1 47 . 1 . 1 76 76 GLY C C 13 174.024 0.1 . . . . . . . 49 G CO . 50026 1 48 . 1 . 1 76 76 GLY CA C 13 44.712 0.1 . . . . . . . 49 G CA . 50026 1 49 . 1 . 1 76 76 GLY N N 15 114.154 0.1 . . . . . . . 49 G N . 50026 1 50 . 1 . 1 77 77 TYR H H 1 7.168 0.05 . . . . . . . 50 Y HN . 50026 1 51 . 1 . 1 77 77 TYR C C 13 173.966 0.1 . . . . . . . 50 Y CO . 50026 1 52 . 1 . 1 77 77 TYR CA C 13 61.652 0.1 . . . . . . . 50 Y CA . 50026 1 53 . 1 . 1 77 77 TYR CB C 13 37.448 0.1 . . . . . . . 50 Y CB . 50026 1 54 . 1 . 1 77 77 TYR N N 15 104.835 0.1 . . . . . . . 50 Y N . 50026 1 55 . 1 . 1 78 78 GLY H H 1 7.748 0.05 . . . . . . . 51 G HN . 50026 1 56 . 1 . 1 78 78 GLY C C 13 172.682 0.1 . . . . . . . 51 G CO . 50026 1 57 . 1 . 1 78 78 GLY CA C 13 43.159 0.1 . . . . . . . 51 G CA . 50026 1 58 . 1 . 1 78 78 GLY N N 15 108.145 0.1 . . . . . . . 51 G N . 50026 1 59 . 1 . 1 79 79 GLN H H 1 7.891 0.05 . . . . . . . 52 Q HN . 50026 1 60 . 1 . 1 79 79 GLN HE21 H 1 6.467 0.05 . . . . . . . 52 Q HE21 . 50026 1 61 . 1 . 1 79 79 GLN HE22 H 1 6.467 0.05 . . . . . . . 52 Q HE22 . 50026 1 62 . 1 . 1 79 79 GLN C C 13 176.684 0.1 . . . . . . . 52 Q CO . 50026 1 63 . 1 . 1 79 79 GLN CA C 13 56.503 0.1 . . . . . . . 52 Q CA . 50026 1 64 . 1 . 1 79 79 GLN CB C 13 26.685 0.1 . . . . . . . 52 Q CB . 50026 1 65 . 1 . 1 79 79 GLN CG C 13 35.005 0.1 . . . . . . . 52 Q CG . 50026 1 66 . 1 . 1 79 79 GLN CD C 13 181.530 0.1 . . . . . . . 52 Q CD . 50026 1 67 . 1 . 1 79 79 GLN N N 15 110.284 0.1 . . . . . . . 52 Q N . 50026 1 68 . 1 . 1 79 79 GLN NE2 N 15 110.837 0.1 . . . . . . . 52 Q NE2 . 50026 1 69 . 1 . 1 80 80 SER H H 1 8.168 0.05 . . . . . . . 53 S HN . 50026 1 70 . 1 . 1 80 80 SER C C 13 173.676 0.1 . . . . . . . 53 S CO . 50026 1 71 . 1 . 1 80 80 SER CA C 13 58.231 0.1 . . . . . . . 53 S CA . 50026 1 72 . 1 . 1 80 80 SER CB C 13 66.094 0.1 . . . . . . . 53 S CB . 50026 1 73 . 1 . 1 80 80 SER N N 15 116.443 0.1 . . . . . . . 53 S N . 50026 1 74 . 1 . 1 81 81 SER H H 1 8.701 0.05 . . . . . . . 54 S HN . 50026 1 75 . 1 . 1 81 81 SER C C 13 175.787 0.1 . . . . . . . 54 S CO . 50026 1 76 . 1 . 1 81 81 SER CA C 13 56.294 0.1 . . . . . . . 54 S CA . 50026 1 77 . 1 . 1 81 81 SER CB C 13 65.735 0.1 . . . . . . . 54 S CB . 50026 1 78 . 1 . 1 81 81 SER N N 15 114.034 0.1 . . . . . . . 54 S N . 50026 1 79 . 1 . 1 82 82 TYR H H 1 7.875 0.05 . . . . . . . 55 Y HN . 50026 1 80 . 1 . 1 82 82 TYR C C 13 173.791 0.1 . . . . . . . 55 Y CO . 50026 1 81 . 1 . 1 82 82 TYR N N 15 123.258 0.1 . . . . . . . 55 Y N . 50026 1 82 . 1 . 1 83 83 SER H H 1 9.159 0.05 . . . . . . . 56 S HN . 50026 1 83 . 1 . 1 83 83 SER CA C 13 52.719 0.1 . . . . . . . 56 S CA . 50026 1 84 . 1 . 1 83 83 SER N N 15 124.634 0.1 . . . . . . . 56 S N . 50026 1 85 . 1 . 1 91 91 GLN C C 13 172.378 0.1 . . . . . . . 62 Q CO . 50026 1 86 . 1 . 1 92 92 ASN H H 1 8.184 0.05 . . . . . . . 63 N HN . 50026 1 87 . 1 . 1 92 92 ASN C C 13 177.523 0.1 . . . . . . . 63 N CO . 50026 1 88 . 1 . 1 92 92 ASN CA C 13 56.354 0.1 . . . . . . . 63 N CA . 50026 1 89 . 1 . 1 92 92 ASN CB C 13 41.030 0.1 . . . . . . . 63 N CB . 50026 1 90 . 1 . 1 92 92 ASN N N 15 120.894 0.1 . . . . . . . 63 N N . 50026 1 91 . 1 . 1 93 93 THR H H 1 9.039 0.05 . . . . . . . 64 T HN . 50026 1 92 . 1 . 1 93 93 THR CA C 13 61.316 0.1 . . . . . . . 64 T CA . 50026 1 93 . 1 . 1 93 93 THR N N 15 114.753 0.1 . . . . . . . 64 T N . 50026 1 94 . 1 . 1 94 94 GLY H H 1 9.100 0.05 . . . . . . . 65 G HN . 50026 1 95 . 1 . 1 94 94 GLY C C 13 171.358 0.1 . . . . . . . 65 G CO . 50026 1 96 . 1 . 1 94 94 GLY CA C 13 45.837 0.1 . . . . . . . 65 G CA . 50026 1 97 . 1 . 1 94 94 GLY N N 15 115.967 0.1 . . . . . . . 65 G N . 50026 1 98 . 1 . 1 95 95 TYR H H 1 8.776 0.05 . . . . . . . 66 Y HN . 50026 1 99 . 1 . 1 95 95 TYR CA C 13 57.961 0.1 . . . . . . . 66 Y CA . 50026 1 100 . 1 . 1 95 95 TYR CB C 13 41.502 0.1 . . . . . . . 66 Y CB . 50026 1 101 . 1 . 1 95 95 TYR N N 15 122.885 0.1 . . . . . . . 66 Y N . 50026 1 102 . 1 . 1 96 96 GLY H H 1 9.116 0.05 . . . . . . . 67 G HN . 50026 1 103 . 1 . 1 96 96 GLY C C 13 174.333 0.1 . . . . . . . 67 G CO . 50026 1 104 . 1 . 1 96 96 GLY CA C 13 47.310 0.1 . . . . . . . 67 G CA . 50026 1 105 . 1 . 1 96 96 GLY N N 15 115.021 0.1 . . . . . . . 67 G N . 50026 1 106 . 1 . 1 97 97 THR H H 1 7.795 0.05 . . . . . . . 68 T HN . 50026 1 107 . 1 . 1 97 97 THR C C 13 172.514 0.1 . . . . . . . 68 T CO . 50026 1 108 . 1 . 1 97 97 THR CA C 13 61.477 0.1 . . . . . . . 68 T CA . 50026 1 109 . 1 . 1 97 97 THR CB C 13 70.163 0.1 . . . . . . . 68 T CB . 50026 1 110 . 1 . 1 97 97 THR N N 15 115.211 0.1 . . . . . . . 68 T N . 50026 1 111 . 1 . 1 98 98 GLN H H 1 8.908 0.05 . . . . . . . 69 Q HN . 50026 1 112 . 1 . 1 98 98 GLN C C 13 174.325 0.1 . . . . . . . 69 Q CO . 50026 1 113 . 1 . 1 98 98 GLN CA C 13 54.087 0.1 . . . . . . . 69 Q CA . 50026 1 114 . 1 . 1 98 98 GLN CB C 13 34.113 0.1 . . . . . . . 69 Q CB . 50026 1 115 . 1 . 1 98 98 GLN N N 15 127.054 0.1 . . . . . . . 69 Q N . 50026 1 116 . 1 . 1 99 99 SER H H 1 8.444 0.05 . . . . . . . 70 S HN . 50026 1 117 . 1 . 1 99 99 SER C C 13 174.309 0.1 . . . . . . . 70 S CO . 50026 1 118 . 1 . 1 99 99 SER CA C 13 54.726 0.1 . . . . . . . 70 S CA . 50026 1 119 . 1 . 1 99 99 SER CB C 13 63.874 0.1 . . . . . . . 70 S CB . 50026 1 120 . 1 . 1 99 99 SER N N 15 120.143 0.1 . . . . . . . 70 S N . 50026 1 121 . 1 . 1 101 101 PRO C C 13 176.843 0.1 . . . . . . . 72 P CO . 50026 1 122 . 1 . 1 101 101 PRO CA C 13 62.460 0.1 . . . . . . . 72 P CA . 50026 1 123 . 1 . 1 101 101 PRO CB C 13 31.873 0.1 . . . . . . . 72 P CB . 50026 1 124 . 1 . 1 102 102 GLN H H 1 9.087 0.05 . . . . . . . 73 Q HN . 50026 1 125 . 1 . 1 102 102 GLN C C 13 175.545 0.1 . . . . . . . 73 Q CO . 50026 1 126 . 1 . 1 102 102 GLN CA C 13 54.525 0.1 . . . . . . . 73 Q CA . 50026 1 127 . 1 . 1 102 102 GLN CB C 13 32.871 0.1 . . . . . . . 73 Q CB . 50026 1 128 . 1 . 1 102 102 GLN CG C 13 34.229 0.1 . . . . . . . 73 Q CG . 50026 1 129 . 1 . 1 102 102 GLN N N 15 121.299 0.1 . . . . . . . 73 Q N . 50026 1 130 . 1 . 1 103 103 GLY H H 1 8.659 0.05 . . . . . . . 74 G HN . 50026 1 131 . 1 . 1 103 103 GLY C C 13 174.407 0.1 . . . . . . . 74 G CO . 50026 1 132 . 1 . 1 103 103 GLY CA C 13 46.256 0.1 . . . . . . . 74 G CA . 50026 1 133 . 1 . 1 103 103 GLY N N 15 110.149 0.1 . . . . . . . 74 G N . 50026 1 134 . 1 . 1 104 104 TYR H H 1 9.184 0.05 . . . . . . . 75 Y HN . 50026 1 135 . 1 . 1 104 104 TYR C C 13 177.985 0.1 . . . . . . . 75 Y CO . 50026 1 136 . 1 . 1 104 104 TYR CA C 13 59.983 0.1 . . . . . . . 75 Y CA . 50026 1 137 . 1 . 1 104 104 TYR CB C 13 39.530 0.1 . . . . . . . 75 Y CB . 50026 1 138 . 1 . 1 104 104 TYR N N 15 126.822 0.1 . . . . . . . 75 Y N . 50026 1 139 . 1 . 1 105 105 GLY H H 1 7.652 0.05 . . . . . . . 76 G HN . 50026 1 140 . 1 . 1 105 105 GLY C C 13 176.078 0.1 . . . . . . . 76 G CO . 50026 1 141 . 1 . 1 105 105 GLY CA C 13 45.774 0.1 . . . . . . . 76 G CA . 50026 1 142 . 1 . 1 105 105 GLY N N 15 103.533 0.1 . . . . . . . 76 G N . 50026 1 143 . 1 . 1 106 106 SER H H 1 9.265 0.05 . . . . . . . 77 S HN . 50026 1 144 . 1 . 1 106 106 SER C C 13 175.095 0.1 . . . . . . . 77 S CO . 50026 1 145 . 1 . 1 106 106 SER CA C 13 58.606 0.1 . . . . . . . 77 S CA . 50026 1 146 . 1 . 1 106 106 SER CB C 13 65.057 0.1 . . . . . . . 77 S CB . 50026 1 147 . 1 . 1 106 106 SER N N 15 118.837 0.1 . . . . . . . 77 S N . 50026 1 148 . 1 . 1 107 107 THR H H 1 8.759 0.05 . . . . . . . 78 T HN . 50026 1 149 . 1 . 1 107 107 THR C C 13 174.013 0.1 . . . . . . . 78 T CO . 50026 1 150 . 1 . 1 107 107 THR CA C 13 62.654 0.1 . . . . . . . 78 T CA . 50026 1 151 . 1 . 1 107 107 THR CB C 13 69.914 0.1 . . . . . . . 78 T CB . 50026 1 152 . 1 . 1 107 107 THR CG2 C 13 19.671 0.1 . . . . . . . 78 T CG . 50026 1 153 . 1 . 1 107 107 THR N N 15 123.364 0.1 . . . . . . . 78 T N . 50026 1 154 . 1 . 1 108 108 GLY H H 1 9.202 0.05 . . . . . . . 79 G HN . 50026 1 155 . 1 . 1 108 108 GLY C C 13 172.636 0.1 . . . . . . . 79 G CO . 50026 1 156 . 1 . 1 108 108 GLY CA C 13 43.884 0.1 . . . . . . . 79 G CA . 50026 1 157 . 1 . 1 108 108 GLY N N 15 115.758 0.1 . . . . . . . 79 G N . 50026 1 158 . 1 . 1 109 109 GLY H H 1 8.047 0.05 . . . . . . . 80 G HN . 50026 1 159 . 1 . 1 109 109 GLY C C 13 172.094 0.1 . . . . . . . 80 G CO . 50026 1 160 . 1 . 1 109 109 GLY CA C 13 43.836 0.1 . . . . . . . 80 G CA . 50026 1 161 . 1 . 1 109 109 GLY N N 15 109.771 0.1 . . . . . . . 80 G N . 50026 1 162 . 1 . 1 110 110 TYR H H 1 7.678 0.05 . . . . . . . 81 Y HN . 50026 1 163 . 1 . 1 110 110 TYR C C 13 177.472 0.1 . . . . . . . 81 Y CO . 50026 1 164 . 1 . 1 110 110 TYR CA C 13 61.585 0.1 . . . . . . . 81 Y CA . 50026 1 165 . 1 . 1 110 110 TYR CB C 13 39.341 0.1 . . . . . . . 81 Y CB . 50026 1 166 . 1 . 1 110 110 TYR N N 15 121.219 0.1 . . . . . . . 81 Y N . 50026 1 167 . 1 . 1 111 111 GLY H H 1 8.508 0.05 . . . . . . . 82 G HN . 50026 1 168 . 1 . 1 111 111 GLY C C 13 175.207 0.1 . . . . . . . 82 G CO . 50026 1 169 . 1 . 1 111 111 GLY CA C 13 48.980 0.1 . . . . . . . 82 G CA . 50026 1 170 . 1 . 1 111 111 GLY N N 15 107.848 0.1 . . . . . . . 82 G N . 50026 1 171 . 1 . 1 112 112 SER H H 1 6.948 0.05 . . . . . . . 83 S HN . 50026 1 172 . 1 . 1 112 112 SER C C 13 173.326 0.1 . . . . . . . 83 S CO . 50026 1 173 . 1 . 1 112 112 SER CA C 13 57.444 0.1 . . . . . . . 83 S CA . 50026 1 174 . 1 . 1 112 112 SER CB C 13 65.723 0.1 . . . . . . . 83 S CB . 50026 1 175 . 1 . 1 112 112 SER N N 15 109.387 0.1 . . . . . . . 83 S N . 50026 1 176 . 1 . 1 113 113 SER H H 1 7.593 0.05 . . . . . . . 84 S HN . 50026 1 177 . 1 . 1 113 113 SER C C 13 175.620 0.1 . . . . . . . 84 S CO . 50026 1 178 . 1 . 1 113 113 SER CA C 13 55.975 0.1 . . . . . . . 84 S CA . 50026 1 179 . 1 . 1 113 113 SER N N 15 116.540 0.1 . . . . . . . 84 S N . 50026 1 180 . 1 . 1 114 114 GLN H H 1 8.140 0.05 . . . . . . . 85 Q HN . 50026 1 181 . 1 . 1 114 114 GLN CA C 13 54.879 0.1 . . . . . . . 85 Q CA . 50026 1 182 . 1 . 1 114 114 GLN N N 15 127.874 0.1 . . . . . . . 85 Q N . 50026 1 183 . 1 . 1 115 115 SER H H 1 8.927 0.05 . . . . . . . 86 S HN . 50026 1 184 . 1 . 1 115 115 SER CA C 13 56.132 0.1 . . . . . . . 86 S CA . 50026 1 185 . 1 . 1 115 115 SER CB C 13 66.674 0.1 . . . . . . . 86 S CB . 50026 1 186 . 1 . 1 115 115 SER N N 15 120.160 0.1 . . . . . . . 86 S N . 50026 1 187 . 1 . 1 116 116 SER C C 13 173.532 0.1 . . . . . . . 87 S CO . 50026 1 188 . 1 . 1 116 116 SER CA C 13 58.708 0.1 . . . . . . . 87 S CA . 50026 1 189 . 1 . 1 116 116 SER CB C 13 65.244 0.1 . . . . . . . 87 S CB . 50026 1 190 . 1 . 1 116 116 SER N N 15 113.418 0.1 . . . . . . . 87 S N . 50026 1 191 . 1 . 1 117 117 GLN H H 1 7.296 0.05 . . . . . . . 88 Q HN . 50026 1 192 . 1 . 1 117 117 GLN C C 13 172.524 0.1 . . . . . . . 88 Q CO . 50026 1 193 . 1 . 1 117 117 GLN CA C 13 57.998 0.1 . . . . . . . 88 Q CA . 50026 1 194 . 1 . 1 117 117 GLN N N 15 107.361 0.1 . . . . . . . 88 Q N . 50026 1 195 . 1 . 1 118 118 SER H H 1 7.897 0.05 . . . . . . . 89 S HN . 50026 1 196 . 1 . 1 118 118 SER C C 13 174.458 0.1 . . . . . . . 89 S CO . 50026 1 197 . 1 . 1 118 118 SER CA C 13 56.329 0.1 . . . . . . . 89 S CA . 50026 1 198 . 1 . 1 118 118 SER CB C 13 65.340 0.1 . . . . . . . 89 S CB . 50026 1 199 . 1 . 1 118 118 SER N N 15 118.425 0.1 . . . . . . . 89 S N . 50026 1 200 . 1 . 1 119 119 SER H H 1 8.593 0.05 . . . . . . . 90 S HN . 50026 1 201 . 1 . 1 119 119 SER N N 15 117.903 0.1 . . . . . . . 90 S N . 50026 1 202 . 1 . 1 120 120 TYR C C 13 176.785 0.1 . . . . . . . 91 Y CO . 50026 1 203 . 1 . 1 120 120 TYR CA C 13 55.334 0.1 . . . . . . . 91 Y CA . 50026 1 204 . 1 . 1 121 121 GLY H H 1 7.592 0.05 . . . . . . . 92 G HN . 50026 1 205 . 1 . 1 121 121 GLY C C 13 174.775 0.1 . . . . . . . 92 G CO . 50026 1 206 . 1 . 1 121 121 GLY CA C 13 46.905 0.1 . . . . . . . 92 G CA . 50026 1 207 . 1 . 1 121 121 GLY N N 15 100.103 0.1 . . . . . . . 92 G N . 50026 1 208 . 1 . 1 122 122 GLN H H 1 7.120 0.05 . . . . . . . 93 Q HN . 50026 1 209 . 1 . 1 122 122 GLN C C 13 176.223 0.1 . . . . . . . 93 Q CO . 50026 1 210 . 1 . 1 122 122 GLN CA C 13 58.481 0.1 . . . . . . . 93 Q CA . 50026 1 211 . 1 . 1 122 122 GLN CB C 13 28.545 0.1 . . . . . . . 93 Q CB . 50026 1 212 . 1 . 1 122 122 GLN N N 15 115.915 0.1 . . . . . . . 93 Q N . 50026 1 213 . 1 . 1 123 123 GLN H H 1 8.589 0.05 . . . . . . . 94 Q HN . 50026 1 214 . 1 . 1 123 123 GLN C C 13 175.616 0.1 . . . . . . . 94 Q CO . 50026 1 215 . 1 . 1 123 123 GLN CA C 13 55.001 0.1 . . . . . . . 94 Q CA . 50026 1 216 . 1 . 1 123 123 GLN CB C 13 33.953 0.1 . . . . . . . 94 Q CB . 50026 1 217 . 1 . 1 123 123 GLN N N 15 117.398 0.1 . . . . . . . 94 Q N . 50026 1 218 . 1 . 1 124 124 SER H H 1 7.815 0.05 . . . . . . . 95 S HN . 50026 1 219 . 1 . 1 124 124 SER C C 13 170.969 0.1 . . . . . . . 95 S CO . 50026 1 220 . 1 . 1 124 124 SER CA C 13 58.683 0.1 . . . . . . . 95 S CA . 50026 1 221 . 1 . 1 124 124 SER N N 15 123.661 0.1 . . . . . . . 95 S N . 50026 1 222 . 1 . 1 135 135 PRO C C 13 171.384 0.1 . . . . . . . 106 P CO . 50026 1 223 . 1 . 1 136 136 SER H H 1 8.080 0.05 . . . . . . . 107 S HN . 50026 1 224 . 1 . 1 136 136 SER C C 13 172.254 0.1 . . . . . . . 107 S CO . 50026 1 225 . 1 . 1 136 136 SER CA C 13 59.080 0.1 . . . . . . . 107 S CA . 50026 1 226 . 1 . 1 136 136 SER CB C 13 68.779 0.1 . . . . . . . 107 S CB . 50026 1 227 . 1 . 1 136 136 SER N N 15 112.143 0.1 . . . . . . . 107 S N . 50026 1 228 . 1 . 1 137 137 SER H H 1 8.352 0.05 . . . . . . . 108 S HN . 50026 1 229 . 1 . 1 137 137 SER C C 13 172.360 0.1 . . . . . . . 108 S CO . 50026 1 230 . 1 . 1 137 137 SER CA C 13 55.415 0.1 . . . . . . . 108 S CA . 50026 1 231 . 1 . 1 137 137 SER CB C 13 62.328 0.1 . . . . . . . 108 S CB . 50026 1 232 . 1 . 1 137 137 SER N N 15 114.214 0.1 . . . . . . . 108 S N . 50026 1 233 . 1 . 1 138 138 THR C C 13 174.260 0.1 . . . . . . . 109 T CO . 50026 1 234 . 1 . 1 138 138 THR CA C 13 61.467 0.1 . . . . . . . 109 T CA . 50026 1 235 . 1 . 1 138 138 THR N N 15 120.950 0.1 . . . . . . . 109 T N . 50026 1 236 . 1 . 1 139 139 SER H H 1 8.807 0.05 . . . . . . . 110 S HN . 50026 1 237 . 1 . 1 139 139 SER C C 13 174.716 0.1 . . . . . . . 110 S CO . 50026 1 238 . 1 . 1 139 139 SER CA C 13 55.920 0.1 . . . . . . . 110 S CA . 50026 1 239 . 1 . 1 139 139 SER N N 15 115.952 0.1 . . . . . . . 110 S N . 50026 1 240 . 1 . 1 140 140 GLY H H 1 7.923 0.05 . . . . . . . 111 G HN . 50026 1 241 . 1 . 1 140 140 GLY N N 15 113.267 0.1 . . . . . . . 111 G N . 50026 1 stop_ save_