################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19750 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _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 '3D HNCACB' . . . 19750 1 2 '3D HNCO' . . . 19750 1 4 '3D HCCH-TOCSY' . . . 19750 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 5 5 SER HA H 1 4.321 . . . . . . A 1 SER HA . 19750 1 2 . 1 1 5 5 SER H H 1 8.171 . . . . . . A 1 SER H1 . 19750 1 3 . 1 1 5 5 SER C C 13 175.43 . . . . . . A 1 SER C . 19750 1 4 . 1 1 5 5 SER CA C 13 59.11 . . . . . . A 1 SER CA . 19750 1 5 . 1 1 5 5 SER CB C 13 62.91 . . . . . . A 1 SER CB . 19750 1 6 . 1 1 5 5 SER N N 15 116.54 . . . . . . A 1 SER N . 19750 1 7 . 1 1 6 6 GLY H H 1 8.294 . . . . . . A 2 GLY H . 19750 1 8 . 1 1 6 6 GLY C C 13 174.89 . . . . . . A 2 GLY C . 19750 1 9 . 1 1 6 6 GLY CA C 13 45.55 . . . . . . A 2 GLY CA . 19750 1 10 . 1 1 6 6 GLY N N 15 110.89 . . . . . . A 2 GLY N . 19750 1 11 . 1 1 7 7 ILE H H 1 7.861 . . . . . . A 3 ILE H . 19750 1 12 . 1 1 7 7 ILE HA H 1 4.032 . . . . . . A 3 ILE HA . 19750 1 13 . 1 1 7 7 ILE C C 13 176.74 . . . . . . A 3 ILE C . 19750 1 14 . 1 1 7 7 ILE CA C 13 62.24 . . . . . . A 3 ILE CA . 19750 1 15 . 1 1 7 7 ILE CB C 13 37.46 . . . . . . A 3 ILE CB . 19750 1 16 . 1 1 7 7 ILE N N 15 120.80 . . . . . . A 3 ILE N . 19750 1 17 . 1 1 8 8 VAL H H 1 7.857 . . . . . . A 4 VAL H . 19750 1 18 . 1 1 8 8 VAL HA H 1 3.883 . . . . . . A 4 VAL HA . 19750 1 19 . 1 1 8 8 VAL C C 13 176.99 . . . . . . A 4 VAL C . 19750 1 20 . 1 1 8 8 VAL CA C 13 63.62 . . . . . . A 4 VAL CA . 19750 1 21 . 1 1 8 8 VAL CB C 13 31.17 . . . . . . A 4 VAL CB . 19750 1 22 . 1 1 8 8 VAL N N 15 121.09 . . . . . . A 4 VAL N . 19750 1 23 . 1 1 9 9 GLN H H 1 8.051 . . . . . . A 5 GLN H . 19750 1 24 . 1 1 9 9 GLN HA H 1 4.235 . . . . . . A 5 GLN HA . 19750 1 25 . 1 1 9 9 GLN C C 13 176.96 . . . . . . A 5 GLN C . 19750 1 26 . 1 1 9 9 GLN CA C 13 56.75 . . . . . . A 5 GLN CA . 19750 1 27 . 1 1 9 9 GLN CB C 13 28.25 . . . . . . A 5 GLN CB . 19750 1 28 . 1 1 9 9 GLN N N 15 121.38 . . . . . . A 5 GLN N . 19750 1 29 . 1 1 10 10 GLN H H 1 8.018 . . . . . . A 6 GLN H . 19750 1 30 . 1 1 10 10 GLN HA H 1 4.368 . . . . . . A 6 GLN HA . 19750 1 31 . 1 1 10 10 GLN C C 13 176.72 . . . . . . A 6 GLN C . 19750 1 32 . 1 1 10 10 GLN CA C 13 56.12 . . . . . . A 6 GLN CA . 19750 1 33 . 1 1 10 10 GLN CB C 13 28.22 . . . . . . A 6 GLN CB . 19750 1 34 . 1 1 10 10 GLN N N 15 119.48 . . . . . . A 6 GLN N . 19750 1 35 . 1 1 11 11 GLN H H 1 8.151 . . . . . . A 7 GLN H . 19750 1 36 . 1 1 11 11 GLN HA H 1 4.189 . . . . . . A 7 GLN HA . 19750 1 37 . 1 1 11 11 GLN C C 13 176.18 . . . . . . A 7 GLN C . 19750 1 38 . 1 1 11 11 GLN CA C 13 56.85 . . . . . . A 7 GLN CA . 19750 1 39 . 1 1 11 11 GLN CB C 13 28.08 . . . . . . A 7 GLN CB . 19750 1 40 . 1 1 11 11 GLN N N 15 120.36 . . . . . . A 7 GLN N . 19750 1 41 . 1 1 12 12 ASN H H 1 8.256 . . . . . . A 8 ASN H . 19750 1 42 . 1 1 12 12 ASN HA H 1 4.452 . . . . . . A 8 ASN HA . 19750 1 43 . 1 1 12 12 ASN C C 13 176.30 . . . . . . A 8 ASN C . 19750 1 44 . 1 1 12 12 ASN CA C 13 54.80 . . . . . . A 8 ASN CA . 19750 1 45 . 1 1 12 12 ASN CB C 13 38.20 . . . . . . A 8 ASN CB . 19750 1 46 . 1 1 12 12 ASN N N 15 119.23 . . . . . . A 8 ASN N . 19750 1 47 . 1 1 13 13 ASN H H 1 8.319 . . . . . . A 9 ASN H . 19750 1 48 . 1 1 13 13 ASN C C 13 177.15 . . . . . . A 9 ASN C . 19750 1 49 . 1 1 13 13 ASN CA C 13 54.94 . . . . . . A 9 ASN CA . 19750 1 50 . 1 1 13 13 ASN CB C 13 37.68 . . . . . . A 9 ASN CB . 19750 1 51 . 1 1 13 13 ASN N N 15 119.84 . . . . . . A 9 ASN N . 19750 1 52 . 1 1 14 14 LEU H H 1 8.194 . . . . . . A 10 LEU H . 19750 1 53 . 1 1 14 14 LEU HA H 1 4.134 . . . . . . A 10 LEU HA . 19750 1 54 . 1 1 14 14 LEU C C 13 178.05 . . . . . . A 10 LEU C . 19750 1 55 . 1 1 14 14 LEU CA C 13 57.69 . . . . . . A 10 LEU CA . 19750 1 56 . 1 1 14 14 LEU CB C 13 40.76 . . . . . . A 10 LEU CB . 19750 1 57 . 1 1 14 14 LEU N N 15 122.90 . . . . . . A 10 LEU N . 19750 1 58 . 1 1 15 15 LEU H H 1 8.030 . . . . . . A 11 LEU H . 19750 1 59 . 1 1 15 15 LEU HA H 1 4.008 . . . . . . A 11 LEU HA . 19750 1 60 . 1 1 15 15 LEU C C 13 178.83 . . . . . . A 11 LEU C . 19750 1 61 . 1 1 15 15 LEU CA C 13 57.67 . . . . . . A 11 LEU CA . 19750 1 62 . 1 1 15 15 LEU CB C 13 40.23 . . . . . . A 11 LEU CB . 19750 1 63 . 1 1 15 15 LEU N N 15 118.80 . . . . . . A 11 LEU N . 19750 1 64 . 1 1 16 16 ARG H H 1 7.845 . . . . . . A 12 ARG H . 19750 1 65 . 1 1 16 16 ARG HA H 1 4.013 . . . . . . A 12 ARG HA . 19750 1 66 . 1 1 16 16 ARG C C 13 178.84 . . . . . . A 12 ARG C . 19750 1 67 . 1 1 16 16 ARG CA C 13 58.62 . . . . . . A 12 ARG CA . 19750 1 68 . 1 1 16 16 ARG CB C 13 29.05 . . . . . . A 12 ARG CB . 19750 1 69 . 1 1 16 16 ARG N N 15 117.71 . . . . . . A 12 ARG N . 19750 1 70 . 1 1 17 17 ALA H H 1 7.681 . . . . . . A 13 ALA H . 19750 1 71 . 1 1 17 17 ALA HA H 1 4.194 . . . . . . A 13 ALA HA . 19750 1 72 . 1 1 17 17 ALA C C 13 180.04 . . . . . . A 13 ALA C . 19750 1 73 . 1 1 17 17 ALA CA C 13 54.48 . . . . . . A 13 ALA CA . 19750 1 74 . 1 1 17 17 ALA CB C 13 17.50 . . . . . . A 13 ALA CB . 19750 1 75 . 1 1 17 17 ALA N N 15 121.87 . . . . . . A 13 ALA N . 19750 1 76 . 1 1 18 18 ILE H H 1 7.975 . . . . . . A 14 ILE H . 19750 1 77 . 1 1 18 18 ILE HA H 1 3.733 . . . . . . A 14 ILE HA . 19750 1 78 . 1 1 18 18 ILE C C 13 177.76 . . . . . . A 14 ILE C . 19750 1 79 . 1 1 18 18 ILE CA C 13 64.34 . . . . . . A 14 ILE CA . 19750 1 80 . 1 1 18 18 ILE CB C 13 37.20 . . . . . . A 14 ILE CB . 19750 1 81 . 1 1 18 18 ILE N N 15 118.01 . . . . . . A 14 ILE N . 19750 1 82 . 1 1 19 19 GLU H H 1 8.110 . . . . . . A 15 GLU H . 19750 1 83 . 1 1 19 19 GLU HA H 1 3.952 . . . . . . A 15 GLU HA . 19750 1 84 . 1 1 19 19 GLU C C 13 177.03 . . . . . . A 15 GLU C . 19750 1 85 . 1 1 19 19 GLU CA C 13 57.92 . . . . . . A 15 GLU CA . 19750 1 86 . 1 1 19 19 GLU CB C 13 27.42 . . . . . . A 15 GLU CB . 19750 1 87 . 1 1 19 19 GLU N N 15 117.43 . . . . . . A 15 GLU N . 19750 1 88 . 1 1 20 20 ALA H H 1 7.457 . . . . . . A 16 ALA H . 19750 1 89 . 1 1 20 20 ALA HA H 1 4.343 . . . . . . A 16 ALA HA . 19750 1 90 . 1 1 20 20 ALA C C 13 178.57 . . . . . . A 16 ALA C . 19750 1 91 . 1 1 20 20 ALA CA C 13 52.65 . . . . . . A 16 ALA CA . 19750 1 92 . 1 1 20 20 ALA CB C 13 18.08 . . . . . . A 16 ALA CB . 19750 1 93 . 1 1 20 20 ALA N N 15 119.58 . . . . . . A 16 ALA N . 19750 1 94 . 1 1 21 21 GLN H H 1 7.642 . . . . . . A 17 GLN H . 19750 1 95 . 1 1 21 21 GLN HA H 1 4.431 . . . . . . A 17 GLN HA . 19750 1 96 . 1 1 21 21 GLN C C 13 176.16 . . . . . . A 17 GLN C . 19750 1 97 . 1 1 21 21 GLN CA C 13 54.63 . . . . . . A 17 GLN CA . 19750 1 98 . 1 1 21 21 GLN CB C 13 26.38 . . . . . . A 17 GLN CB . 19750 1 99 . 1 1 21 21 GLN N N 15 118.84 . . . . . . A 17 GLN N . 19750 1 100 . 1 1 22 22 GLN H H 1 7.975 . . . . . . A 18 GLN H . 19750 1 101 . 1 1 22 22 GLN HA H 1 4.017 . . . . . . A 18 GLN HA . 19750 1 102 . 1 1 22 22 GLN C C 13 177.48 . . . . . . A 18 GLN C . 19750 1 103 . 1 1 22 22 GLN CA C 13 58.29 . . . . . . A 18 GLN CA . 19750 1 104 . 1 1 22 22 GLN CB C 13 28.12 . . . . . . A 18 GLN CB . 19750 1 105 . 1 1 22 22 GLN N N 15 120.73 . . . . . . A 18 GLN N . 19750 1 106 . 1 1 23 23 HIS H H 1 8.697 . . . . . . A 19 HIS H . 19750 1 107 . 1 1 23 23 HIS HA H 1 4.674 . . . . . . A 19 HIS HA . 19750 1 108 . 1 1 23 23 HIS C C 13 176.33 . . . . . . A 19 HIS C . 19750 1 109 . 1 1 23 23 HIS CA C 13 56.96 . . . . . . A 19 HIS CA . 19750 1 110 . 1 1 23 23 HIS CB C 13 27.42 . . . . . . A 19 HIS CB . 19750 1 111 . 1 1 23 23 HIS N N 15 117.47 . . . . . . A 19 HIS N . 19750 1 112 . 1 1 24 24 LEU H H 1 8.026 . . . . . . A 20 LEU H . 19750 1 113 . 1 1 24 24 LEU HA H 1 4.050 . . . . . . A 20 LEU HA . 19750 1 114 . 1 1 24 24 LEU C C 13 179.68 . . . . . . A 20 LEU C . 19750 1 115 . 1 1 24 24 LEU CA C 13 57.74 . . . . . . A 20 LEU CA . 19750 1 116 . 1 1 24 24 LEU CB C 13 40.83 . . . . . . A 20 LEU CB . 19750 1 117 . 1 1 24 24 LEU N N 15 120.41 . . . . . . A 20 LEU N . 19750 1 118 . 1 1 25 25 LEU H H 1 8.433 . . . . . . A 21 LEU H . 19750 1 119 . 1 1 25 25 LEU HA H 1 4.059 . . . . . . A 21 LEU HA . 19750 1 120 . 1 1 25 25 LEU C C 13 178.54 . . . . . . A 21 LEU C . 19750 1 121 . 1 1 25 25 LEU CA C 13 58.13 . . . . . . A 21 LEU CA . 19750 1 122 . 1 1 25 25 LEU CB C 13 40.13 . . . . . . A 21 LEU CB . 19750 1 123 . 1 1 25 25 LEU N N 15 121.93 . . . . . . A 21 LEU N . 19750 1 124 . 1 1 26 26 GLN H H 1 8.087 . . . . . . A 22 GLN H . 19750 1 125 . 1 1 26 26 GLN HA H 1 4.013 . . . . . . A 22 GLN HA . 19750 1 126 . 1 1 26 26 GLN C C 13 179.43 . . . . . . A 22 GLN C . 19750 1 127 . 1 1 26 26 GLN CA C 13 58.90 . . . . . . A 22 GLN CA . 19750 1 128 . 1 1 26 26 GLN CB C 13 27.47 . . . . . . A 22 GLN CB . 19750 1 129 . 1 1 26 26 GLN N N 15 118.54 . . . . . . A 22 GLN N . 19750 1 130 . 1 1 27 27 LEU H H 1 8.013 . . . . . . A 23 LEU H . 19750 1 131 . 1 1 27 27 LEU HA H 1 4.231 . . . . . . A 23 LEU HA . 19750 1 132 . 1 1 27 27 LEU C C 13 178.42 . . . . . . A 23 LEU C . 19750 1 133 . 1 1 27 27 LEU CA C 13 57.63 . . . . . . A 23 LEU CA . 19750 1 134 . 1 1 27 27 LEU CB C 13 41.29 . . . . . . A 23 LEU CB . 19750 1 135 . 1 1 27 27 LEU N N 15 120.75 . . . . . . A 23 LEU N . 19750 1 136 . 1 1 28 28 THR H H 1 8.024 . . . . . . A 24 THR H . 19750 1 137 . 1 1 28 28 THR C C 13 176.18 . . . . . . A 24 THR C . 19750 1 138 . 1 1 28 28 THR N N 15 116.79 . . . . . . A 24 THR N . 19750 1 139 . 1 1 29 29 VAL H H 1 8.068 . . . . . . A 25 VAL H . 19750 1 140 . 1 1 29 29 VAL HA H 1 3.575 . . . . . . A 25 VAL HA . 19750 1 141 . 1 1 29 29 VAL C C 13 177.60 . . . . . . A 25 VAL C . 19750 1 142 . 1 1 29 29 VAL CA C 13 66.82 . . . . . . A 25 VAL CA . 19750 1 143 . 1 1 29 29 VAL CB C 13 30.83 . . . . . . A 25 VAL CB . 19750 1 144 . 1 1 29 29 VAL N N 15 121.13 . . . . . . A 25 VAL N . 19750 1 145 . 1 1 30 30 TRP H H 1 7.983 . . . . . . A 26 TRP H . 19750 1 146 . 1 1 30 30 TRP HA H 1 4.180 . . . . . . A 26 TRP HA . 19750 1 147 . 1 1 30 30 TRP C C 13 178.70 . . . . . . A 26 TRP C . 19750 1 148 . 1 1 30 30 TRP CA C 13 61.43 . . . . . . A 26 TRP CA . 19750 1 149 . 1 1 30 30 TRP CB C 13 27.74 . . . . . . A 26 TRP CB . 19750 1 150 . 1 1 30 30 TRP N N 15 120.52 . . . . . . A 26 TRP N . 19750 1 151 . 1 1 31 31 GLY H H 1 8.846 . . . . . . A 27 GLY H . 19750 1 152 . 1 1 31 31 GLY C C 13 174.99 . . . . . . A 27 GLY C . 19750 1 153 . 1 1 31 31 GLY CA C 13 47.24 . . . . . . A 27 GLY CA . 19750 1 154 . 1 1 31 31 GLY N N 15 107.88 . . . . . . A 27 GLY N . 19750 1 155 . 1 1 32 32 ILE H H 1 8.427 . . . . . . A 28 ILE H . 19750 1 156 . 1 1 32 32 ILE HA H 1 3.612 . . . . . . A 28 ILE HA . 19750 1 157 . 1 1 32 32 ILE C C 13 178.03 . . . . . . A 28 ILE C . 19750 1 158 . 1 1 32 32 ILE CA C 13 64.86 . . . . . . A 28 ILE CA . 19750 1 159 . 1 1 32 32 ILE CB C 13 36.51 . . . . . . A 28 ILE CB . 19750 1 160 . 1 1 32 32 ILE N N 15 122.33 . . . . . . A 28 ILE N . 19750 1 161 . 1 1 33 33 LYS H H 1 7.993 . . . . . . A 29 LYS H . 19750 1 162 . 1 1 33 33 LYS HA H 1 4.022 . . . . . . A 29 LYS HA . 19750 1 163 . 1 1 33 33 LYS C C 13 180.05 . . . . . . A 29 LYS C . 19750 1 164 . 1 1 33 33 LYS CA C 13 59.27 . . . . . . A 29 LYS CA . 19750 1 165 . 1 1 33 33 LYS CB C 13 30.68 . . . . . . A 29 LYS CB . 19750 1 166 . 1 1 33 33 LYS N N 15 119.85 . . . . . . A 29 LYS N . 19750 1 167 . 1 1 34 34 GLN H H 1 7.800 . . . . . . A 30 GLN H . 19750 1 168 . 1 1 34 34 GLN HA H 1 3.840 . . . . . . A 30 GLN HA . 19750 1 169 . 1 1 34 34 GLN C C 13 178.75 . . . . . . A 30 GLN C . 19750 1 170 . 1 1 34 34 GLN CA C 13 57.16 . . . . . . A 30 GLN CA . 19750 1 171 . 1 1 34 34 GLN CB C 13 26.86 . . . . . . A 30 GLN CB . 19750 1 172 . 1 1 34 34 GLN N N 15 118.87 . . . . . . A 30 GLN N . 19750 1 173 . 1 1 35 35 LEU H H 1 7.873 . . . . . . A 31 LEU H . 19750 1 174 . 1 1 35 35 LEU HA H 1 3.966 . . . . . . A 31 LEU HA . 19750 1 175 . 1 1 35 35 LEU C C 13 179.30 . . . . . . A 31 LEU C . 19750 1 176 . 1 1 35 35 LEU CA C 13 57.21 . . . . . . A 31 LEU CA . 19750 1 177 . 1 1 35 35 LEU CB C 13 40.66 . . . . . . A 31 LEU CB . 19750 1 178 . 1 1 35 35 LEU N N 15 120.22 . . . . . . A 31 LEU N . 19750 1 179 . 1 1 36 36 GLN H H 1 8.216 . . . . . . A 32 GLN H . 19750 1 180 . 1 1 36 36 GLN HA H 1 3.943 . . . . . . A 32 GLN HA . 19750 1 181 . 1 1 36 36 GLN C C 13 177.91 . . . . . . A 32 GLN C . 19750 1 182 . 1 1 36 36 GLN CA C 13 58.22 . . . . . . A 32 GLN CA . 19750 1 183 . 1 1 36 36 GLN CB C 13 28.02 . . . . . . A 32 GLN CB . 19750 1 184 . 1 1 36 36 GLN N N 15 118.83 . . . . . . A 32 GLN N . 19750 1 185 . 1 1 37 37 ALA H H 1 7.647 . . . . . . A 33 ALA H . 19750 1 186 . 1 1 37 37 ALA HA H 1 4.185 . . . . . . A 33 ALA HA . 19750 1 187 . 1 1 37 37 ALA C C 13 179.05 . . . . . . A 33 ALA C . 19750 1 188 . 1 1 37 37 ALA CA C 13 53.46 . . . . . . A 33 ALA CA . 19750 1 189 . 1 1 37 37 ALA CB C 13 17.72 . . . . . . A 33 ALA CB . 19750 1 190 . 1 1 37 37 ALA N N 15 121.34 . . . . . . A 33 ALA N . 19750 1 191 . 1 1 38 38 ARG H H 1 7.612 . . . . . . A 34 ARG H . 19750 1 192 . 1 1 38 38 ARG HA H 1 4.306 . . . . . . A 34 ARG HA . 19750 1 193 . 1 1 38 38 ARG C C 13 176.80 . . . . . . A 34 ARG C . 19750 1 194 . 1 1 38 38 ARG CA C 13 56.23 . . . . . . A 34 ARG CA . 19750 1 195 . 1 1 38 38 ARG CB C 13 29.65 . . . . . . A 34 ARG CB . 19750 1 196 . 1 1 38 38 ARG N N 15 117.58 . . . . . . A 34 ARG N . 19750 1 197 . 1 1 39 39 SER H H 1 7.827 . . . . . . A 35 SER H . 19750 1 198 . 1 1 39 39 SER HA H 1 4.343 . . . . . . A 35 SER HA . 19750 1 199 . 1 1 39 39 SER C C 13 175.29 . . . . . . A 35 SER C . 19750 1 200 . 1 1 39 39 SER CA C 13 58.93 . . . . . . A 35 SER CA . 19750 1 201 . 1 1 39 39 SER CB C 13 63.37 . . . . . . A 35 SER CB . 19750 1 202 . 1 1 39 39 SER N N 15 114.96 . . . . . . A 35 SER N . 19750 1 203 . 1 1 40 40 GLY H H 1 8.132 . . . . . . A 36 GLY H . 19750 1 204 . 1 1 40 40 GLY C C 13 174.84 . . . . . . A 36 GLY C . 19750 1 205 . 1 1 40 40 GLY CA C 13 45.34 . . . . . . A 36 GLY CA . 19750 1 206 . 1 1 40 40 GLY N N 15 110.34 . . . . . . A 36 GLY N . 19750 1 207 . 1 1 41 41 GLY H H 1 8.190 . . . . . . A 37 GLY H . 19750 1 208 . 1 1 41 41 GLY C C 13 174.40 . . . . . . A 37 GLY C . 19750 1 209 . 1 1 41 41 GLY CA C 13 44.97 . . . . . . A 37 GLY CA . 19750 1 210 . 1 1 41 41 GLY N N 15 108.88 . . . . . . A 37 GLY N . 19750 1 211 . 1 1 42 42 ARG H H 1 8.118 . . . . . . A 38 ARG H . 19750 1 212 . 1 1 42 42 ARG HA H 1 4.315 . . . . . . A 38 ARG HA . 19750 1 213 . 1 1 42 42 ARG C C 13 176.90 . . . . . . A 38 ARG C . 19750 1 214 . 1 1 42 42 ARG CA C 13 56.05 . . . . . . A 38 ARG CA . 19750 1 215 . 1 1 42 42 ARG CB C 13 29.75 . . . . . . A 38 ARG CB . 19750 1 216 . 1 1 42 42 ARG N N 15 120.63 . . . . . . A 38 ARG N . 19750 1 217 . 1 1 43 43 GLY H H 1 8.374 . . . . . . A 39 GLY H . 19750 1 218 . 1 1 43 43 GLY C C 13 174.69 . . . . . . A 39 GLY C . 19750 1 219 . 1 1 43 43 GLY CA C 13 45.12 . . . . . . A 39 GLY CA . 19750 1 220 . 1 1 43 43 GLY N N 15 109.36 . . . . . . A 39 GLY N . 19750 1 221 . 1 1 44 44 GLY H H 1 7.995 . . . . . . A 40 GLY H . 19750 1 222 . 1 1 44 44 GLY C C 13 174.68 . . . . . . A 40 GLY C . 19750 1 223 . 1 1 44 44 GLY CA C 13 45.08 . . . . . . A 40 GLY CA . 19750 1 224 . 1 1 44 44 GLY N N 15 109.06 . . . . . . A 40 GLY N . 19750 1 225 . 1 1 45 45 TRP H H 1 8.176 . . . . . . A 41 TRP H . 19750 1 226 . 1 1 45 45 TRP HA H 1 4.399 . . . . . . A 41 TRP HA . 19750 1 227 . 1 1 45 45 TRP C C 13 177.30 . . . . . . A 41 TRP C . 19750 1 228 . 1 1 45 45 TRP CA C 13 58.58 . . . . . . A 41 TRP CA . 19750 1 229 . 1 1 45 45 TRP CB C 13 28.69 . . . . . . A 41 TRP CB . 19750 1 230 . 1 1 45 45 TRP N N 15 121.26 . . . . . . A 41 TRP N . 19750 1 231 . 1 1 46 46 MET H H 1 8.120 . . . . . . A 42 MET H . 19750 1 232 . 1 1 46 46 MET HA H 1 4.185 . . . . . . A 42 MET HA . 19750 1 233 . 1 1 46 46 MET C C 13 177.93 . . . . . . A 42 MET C . 19750 1 234 . 1 1 46 46 MET CA C 13 57.46 . . . . . . A 42 MET CA . 19750 1 235 . 1 1 46 46 MET CB C 13 30.92 . . . . . . A 42 MET CB . 19750 1 236 . 1 1 46 46 MET N N 15 118.57 . . . . . . A 42 MET N . 19750 1 237 . 1 1 47 47 GLU H H 1 7.834 . . . . . . A 43 GLU H . 19750 1 238 . 1 1 47 47 GLU HA H 1 4.199 . . . . . . A 43 GLU HA . 19750 1 239 . 1 1 47 47 GLU C C 13 177.98 . . . . . . A 43 GLU C . 19750 1 240 . 1 1 47 47 GLU CA C 13 57.52 . . . . . . A 43 GLU CA . 19750 1 241 . 1 1 47 47 GLU CB C 13 27.56 . . . . . . A 43 GLU CB . 19750 1 242 . 1 1 47 47 GLU N N 15 119.60 . . . . . . A 43 GLU N . 19750 1 243 . 1 1 48 48 TRP H H 1 7.824 . . . . . . A 44 TRP H . 19750 1 244 . 1 1 48 48 TRP HA H 1 4.492 . . . . . . A 44 TRP HA . 19750 1 245 . 1 1 48 48 TRP C C 13 177.48 . . . . . . A 44 TRP C . 19750 1 246 . 1 1 48 48 TRP CA C 13 58.96 . . . . . . A 44 TRP CA . 19750 1 247 . 1 1 48 48 TRP CB C 13 28.42 . . . . . . A 44 TRP CB . 19750 1 248 . 1 1 48 48 TRP N N 15 120.89 . . . . . . A 44 TRP N . 19750 1 249 . 1 1 49 49 ASP H H 1 8.325 . . . . . . A 45 ASP H . 19750 1 250 . 1 1 49 49 ASP HA H 1 4.352 . . . . . . A 45 ASP HA . 19750 1 251 . 1 1 49 49 ASP C C 13 177.07 . . . . . . A 45 ASP C . 19750 1 252 . 1 1 49 49 ASP CA C 13 55.95 . . . . . . A 45 ASP CA . 19750 1 253 . 1 1 49 49 ASP CB C 13 38.26 . . . . . . A 45 ASP CB . 19750 1 254 . 1 1 49 49 ASP N N 15 118.21 . . . . . . A 45 ASP N . 19750 1 255 . 1 1 50 50 ARG H H 1 7.860 . . . . . . A 46 ARG H . 19750 1 256 . 1 1 50 50 ARG HA H 1 4.101 . . . . . . A 46 ARG HA . 19750 1 257 . 1 1 50 50 ARG C C 13 178.41 . . . . . . A 46 ARG C . 19750 1 258 . 1 1 50 50 ARG CA C 13 58.44 . . . . . . A 46 ARG CA . 19750 1 259 . 1 1 50 50 ARG CB C 13 29.19 . . . . . . A 46 ARG CB . 19750 1 260 . 1 1 50 50 ARG N N 15 119.51 . . . . . . A 46 ARG N . 19750 1 261 . 1 1 51 51 GLU H H 1 7.874 . . . . . . A 47 GLU H . 19750 1 262 . 1 1 51 51 GLU HA H 1 4.287 . . . . . . A 47 GLU HA . 19750 1 263 . 1 1 51 51 GLU C C 13 178.17 . . . . . . A 47 GLU C . 19750 1 264 . 1 1 51 51 GLU CA C 13 57.81 . . . . . . A 47 GLU CA . 19750 1 265 . 1 1 51 51 GLU CB C 13 27.72 . . . . . . A 47 GLU CB . 19750 1 266 . 1 1 51 51 GLU N N 15 118.47 . . . . . . A 47 GLU N . 19750 1 267 . 1 1 52 52 ILE H H 1 8.199 . . . . . . A 48 ILE H . 19750 1 268 . 1 1 52 52 ILE HA H 1 3.929 . . . . . . A 48 ILE HA . 19750 1 269 . 1 1 52 52 ILE C C 13 178.06 . . . . . . A 48 ILE C . 19750 1 270 . 1 1 52 52 ILE CA C 13 64.03 . . . . . . A 48 ILE CA . 19750 1 271 . 1 1 52 52 ILE CB C 13 36.99 . . . . . . A 48 ILE CB . 19750 1 272 . 1 1 52 52 ILE N N 15 118.80 . . . . . . A 48 ILE N . 19750 1 273 . 1 1 53 53 ASN H H 1 8.085 . . . . . . A 49 ASN H . 19750 1 274 . 1 1 53 53 ASN HA H 1 4.599 . . . . . . A 49 ASN HA . 19750 1 275 . 1 1 53 53 ASN C C 13 177.11 . . . . . . A 49 ASN C . 19750 1 276 . 1 1 53 53 ASN CA C 13 55.70 . . . . . . A 49 ASN CA . 19750 1 277 . 1 1 53 53 ASN CB C 13 38.08 . . . . . . A 49 ASN CB . 19750 1 278 . 1 1 53 53 ASN N N 15 119.58 . . . . . . A 49 ASN N . 19750 1 279 . 1 1 54 54 ASN H H 1 8.020 . . . . . . A 50 ASN H . 19750 1 280 . 1 1 54 54 ASN HA H 1 4.534 . . . . . . A 50 ASN HA . 19750 1 281 . 1 1 54 54 ASN C C 13 177.12 . . . . . . A 50 ASN C . 19750 1 282 . 1 1 54 54 ASN CA C 13 55.06 . . . . . . A 50 ASN CA . 19750 1 283 . 1 1 54 54 ASN CB C 13 37.68 . . . . . . A 50 ASN CB . 19750 1 284 . 1 1 54 54 ASN N N 15 118.69 . . . . . . A 50 ASN N . 19750 1 285 . 1 1 55 55 TYR H H 1 8.106 . . . . . . A 51 TYR H . 19750 1 286 . 1 1 55 55 TYR HA H 1 4.534 . . . . . . A 51 TYR HA . 19750 1 287 . 1 1 55 55 TYR C C 13 177.48 . . . . . . A 51 TYR C . 19750 1 288 . 1 1 55 55 TYR CA C 13 60.43 . . . . . . A 51 TYR CA . 19750 1 289 . 1 1 55 55 TYR CB C 13 37.71 . . . . . . A 51 TYR CB . 19750 1 290 . 1 1 55 55 TYR N N 15 118.43 . . . . . . A 51 TYR N . 19750 1 291 . 1 1 56 56 THR H H 1 8.247 . . . . . . A 52 THR H . 19750 1 292 . 1 1 56 56 THR HA H 1 3.943 . . . . . . A 52 THR HA . 19750 1 293 . 1 1 56 56 THR C C 13 176.97 . . . . . . A 52 THR C . 19750 1 294 . 1 1 56 56 THR CA C 13 66.22 . . . . . . A 52 THR CA . 19750 1 295 . 1 1 56 56 THR CB C 13 67.58 . . . . . . A 52 THR CB . 19750 1 296 . 1 1 56 56 THR N N 15 114.47 . . . . . . A 52 THR N . 19750 1 297 . 1 1 57 57 SER H H 1 8.064 . . . . . . A 53 SER H . 19750 1 298 . 1 1 57 57 SER HA H 1 4.338 . . . . . . A 53 SER HA . 19750 1 299 . 1 1 57 57 SER C C 13 176.99 . . . . . . A 53 SER C . 19750 1 300 . 1 1 57 57 SER CA C 13 61.30 . . . . . . A 53 SER CA . 19750 1 301 . 1 1 57 57 SER CB C 13 62.02 . . . . . . A 53 SER CB . 19750 1 302 . 1 1 57 57 SER N N 15 118.26 . . . . . . A 53 SER N . 19750 1 303 . 1 1 58 58 LEU H H 1 7.631 . . . . . . A 54 LEU H . 19750 1 304 . 1 1 58 58 LEU HA H 1 4.250 . . . . . . A 54 LEU HA . 19750 1 305 . 1 1 58 58 LEU C C 13 179.06 . . . . . . A 54 LEU C . 19750 1 306 . 1 1 58 58 LEU CA C 13 57.69 . . . . . . A 54 LEU CA . 19750 1 307 . 1 1 58 58 LEU CB C 13 40.99 . . . . . . A 54 LEU CB . 19750 1 308 . 1 1 58 58 LEU N N 15 123.95 . . . . . . A 54 LEU N . 19750 1 309 . 1 1 59 59 ILE H H 1 8.051 . . . . . . A 55 ILE H . 19750 1 310 . 1 1 59 59 ILE HA H 1 3.719 . . . . . . A 55 ILE HA . 19750 1 311 . 1 1 59 59 ILE C C 13 177.57 . . . . . . A 55 ILE C . 19750 1 312 . 1 1 59 59 ILE CA C 13 64.52 . . . . . . A 55 ILE CA . 19750 1 313 . 1 1 59 59 ILE CB C 13 36.46 . . . . . . A 55 ILE CB . 19750 1 314 . 1 1 59 59 ILE N N 15 118.77 . . . . . . A 55 ILE N . 19750 1 315 . 1 1 60 60 HIS H H 1 8.339 . . . . . . A 56 HIS H . 19750 1 316 . 1 1 60 60 HIS HA H 1 4.255 . . . . . . A 56 HIS HA . 19750 1 317 . 1 1 60 60 HIS C C 13 176.79 . . . . . . A 56 HIS C . 19750 1 318 . 1 1 60 60 HIS CA C 13 59.09 . . . . . . A 56 HIS CA . 19750 1 319 . 1 1 60 60 HIS CB C 13 27.60 . . . . . . A 56 HIS CB . 19750 1 320 . 1 1 60 60 HIS N N 15 117.77 . . . . . . A 56 HIS N . 19750 1 321 . 1 1 61 61 SER H H 1 8.137 . . . . . . A 57 SER H . 19750 1 322 . 1 1 61 61 SER HA H 1 4.245 . . . . . . A 57 SER HA . 19750 1 323 . 1 1 61 61 SER C C 13 175.99 . . . . . . A 57 SER C . 19750 1 324 . 1 1 61 61 SER CA C 13 61.58 . . . . . . A 57 SER CA . 19750 1 325 . 1 1 61 61 SER CB C 13 62.28 . . . . . . A 57 SER CB . 19750 1 326 . 1 1 61 61 SER N N 15 115.35 . . . . . . A 57 SER N . 19750 1 327 . 1 1 62 62 LEU H H 1 7.914 . . . . . . A 58 LEU H . 19750 1 328 . 1 1 62 62 LEU HA H 1 4.162 . . . . . . A 58 LEU HA . 19750 1 329 . 1 1 62 62 LEU C C 13 178.93 . . . . . . A 58 LEU C . 19750 1 330 . 1 1 62 62 LEU CA C 13 57.29 . . . . . . A 58 LEU CA . 19750 1 331 . 1 1 62 62 LEU CB C 13 41.19 . . . . . . A 58 LEU CB . 19750 1 332 . 1 1 62 62 LEU N N 15 122.54 . . . . . . A 58 LEU N . 19750 1 333 . 1 1 63 63 ILE H H 1 7.921 . . . . . . A 59 ILE H . 19750 1 334 . 1 1 63 63 ILE HA H 1 3.789 . . . . . . A 59 ILE HA . 19750 1 335 . 1 1 63 63 ILE C C 13 178.12 . . . . . . A 59 ILE C . 19750 1 336 . 1 1 63 63 ILE CA C 13 63.83 . . . . . . A 59 ILE CA . 19750 1 337 . 1 1 63 63 ILE CB C 13 37.15 . . . . . . A 59 ILE CB . 19750 1 338 . 1 1 63 63 ILE N N 15 118.01 . . . . . . A 59 ILE N . 19750 1 339 . 1 1 64 64 GLU H H 1 7.925 . . . . . . A 60 GLU H . 19750 1 340 . 1 1 64 64 GLU HA H 1 4.134 . . . . . . A 60 GLU HA . 19750 1 341 . 1 1 64 64 GLU C C 13 177.95 . . . . . . A 60 GLU C . 19750 1 342 . 1 1 64 64 GLU CA C 13 57.56 . . . . . . A 60 GLU CA . 19750 1 343 . 1 1 64 64 GLU CB C 13 27.71 . . . . . . A 60 GLU CB . 19750 1 344 . 1 1 64 64 GLU N N 15 119.64 . . . . . . A 60 GLU N . 19750 1 345 . 1 1 65 65 GLU H H 1 8.048 . . . . . . A 61 GLU H . 19750 1 346 . 1 1 65 65 GLU HA H 1 4.245 . . . . . . A 61 GLU HA . 19750 1 347 . 1 1 65 65 GLU C C 13 177.45 . . . . . . A 61 GLU C . 19750 1 348 . 1 1 65 65 GLU CA C 13 57.10 . . . . . . A 61 GLU CA . 19750 1 349 . 1 1 65 65 GLU CB C 13 27.62 . . . . . . A 61 GLU CB . 19750 1 350 . 1 1 65 65 GLU N N 15 118.99 . . . . . . A 61 GLU N . 19750 1 351 . 1 1 66 66 SER H H 1 7.893 . . . . . . A 62 SER H . 19750 1 352 . 1 1 66 66 SER HA H 1 4.324 . . . . . . A 62 SER HA . 19750 1 353 . 1 1 66 66 SER C C 13 174.94 . . . . . . A 62 SER C . 19750 1 354 . 1 1 66 66 SER CA C 13 59.62 . . . . . . A 62 SER CA . 19750 1 355 . 1 1 66 66 SER CB C 13 63.13 . . . . . . A 62 SER CB . 19750 1 356 . 1 1 66 66 SER N N 15 115.26 . . . . . . A 62 SER N . 19750 1 357 . 1 1 67 67 GLN H H 1 7.824 . . . . . . A 63 GLN H . 19750 1 358 . 1 1 67 67 GLN C C 13 176.07 . . . . . . A 63 GLN C . 19750 1 359 . 1 1 67 67 GLN CA C 13 55.79 . . . . . . A 63 GLN CA . 19750 1 360 . 1 1 67 67 GLN CB C 13 28.70 . . . . . . A 63 GLN CB . 19750 1 361 . 1 1 67 67 GLN N N 15 120.40 . . . . . . A 63 GLN N . 19750 1 362 . 1 1 68 68 ASN H H 1 8.059 . . . . . . A 64 ASN H . 19750 1 363 . 1 1 68 68 ASN HA H 1 4.695 . . . . . . A 64 ASN HA . 19750 1 364 . 1 1 68 68 ASN C C 13 175.30 . . . . . . A 64 ASN C . 19750 1 365 . 1 1 68 68 ASN CA C 13 53.28 . . . . . . A 64 ASN CA . 19750 1 366 . 1 1 68 68 ASN CB C 13 38.34 . . . . . . A 64 ASN CB . 19750 1 367 . 1 1 68 68 ASN N N 15 119.18 . . . . . . A 64 ASN N . 19750 1 368 . 1 1 69 69 GLN H H 1 8.144 . . . . . . A 65 GLN H . 19750 1 369 . 1 1 69 69 GLN HA H 1 4.320 . . . . . . A 65 GLN HA . 19750 1 370 . 1 1 69 69 GLN C C 13 175.89 . . . . . . A 65 GLN C . 19750 1 371 . 1 1 69 69 GLN CA C 13 55.70 . . . . . . A 65 GLN CA . 19750 1 372 . 1 1 69 69 GLN CB C 13 28.53 . . . . . . A 65 GLN CB . 19750 1 373 . 1 1 69 69 GLN N N 15 120.74 . . . . . . A 65 GLN N . 19750 1 374 . 1 1 70 70 GLN H H 1 8.199 . . . . . . A 66 GLN H . 19750 1 375 . 1 1 70 70 GLN HA H 1 4.320 . . . . . . A 66 GLN HA . 19750 1 376 . 1 1 70 70 GLN C C 13 175.84 . . . . . . A 66 GLN C . 19750 1 377 . 1 1 70 70 GLN CA C 13 55.61 . . . . . . A 66 GLN CA . 19750 1 378 . 1 1 70 70 GLN CB C 13 28.67 . . . . . . A 66 GLN CB . 19750 1 379 . 1 1 70 70 GLN N N 15 121.07 . . . . . . A 66 GLN N . 19750 1 380 . 1 1 71 71 GLU H H 1 8.194 . . . . . . A 67 GLU H . 19750 1 381 . 1 1 71 71 GLU C C 13 175.20 . . . . . . A 67 GLU C . 19750 1 382 . 1 1 71 71 GLU CA C 13 55.65 . . . . . . A 67 GLU CA . 19750 1 383 . 1 1 71 71 GLU CB C 13 28.41 . . . . . . A 67 GLU CB . 19750 1 384 . 1 1 71 71 GLU N N 15 122.32 . . . . . . A 67 GLU N . 19750 1 385 . 1 1 72 72 LYS H H 1 8.194 . . . . . . A 68 LYS H . 19750 1 386 . 1 1 72 72 LYS CA C 13 56.76 . . . . . . A 68 LYS CA . 19750 1 387 . 1 1 72 72 LYS CB C 13 32.56 . . . . . . A 68 LYS CB . 19750 1 388 . 1 1 72 72 LYS N N 15 127.05 . . . . . . A 68 LYS N . 19750 1 stop_ save_