################################### # 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 18992 _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 '2D 1H-15N HSQC' . . . 18992 1 2 '3D HNCO' . . . 18992 1 3 '3D CBCA(CO)NH' . . . 18992 1 4 '3D HNCACB' . . . 18992 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 2 2 PRO CA C 13 62.66 0.017 . 1 . . . . 2 PRO CA . 18992 1 2 . 1 1 2 2 PRO CB C 13 33.07 0.033 . 1 . . . . 2 PRO CB . 18992 1 3 . 1 1 3 3 LYS H H 1 9.114 0.05 . 1 . . . . 3 LYS H . 18992 1 4 . 1 1 3 3 LYS CA C 13 55.633 0.008 . 1 . . . . 3 LYS CA . 18992 1 5 . 1 1 3 3 LYS CB C 13 34.434 0.008 . 1 . . . . 3 LYS CB . 18992 1 6 . 1 1 3 3 LYS N N 15 121.6 0.017 . 1 . . . . 3 LYS N . 18992 1 7 . 1 1 4 4 ILE H H 1 8.97 0.002 . 1 . . . . 4 ILE H . 18992 1 8 . 1 1 4 4 ILE CA C 13 60.812 0.031 . 1 . . . . 4 ILE CA . 18992 1 9 . 1 1 4 4 ILE CB C 13 40.491 0.047 . 1 . . . . 4 ILE CB . 18992 1 10 . 1 1 4 4 ILE N N 15 119.43 0.025 . 1 . . . . 4 ILE N . 18992 1 11 . 1 1 5 5 VAL H H 1 8.669 0.001 . 1 . . . . 5 VAL H . 18992 1 12 . 1 1 5 5 VAL CA C 13 61.792 0.019 . 1 . . . . 5 VAL CA . 18992 1 13 . 1 1 5 5 VAL CB C 13 33.23 0.012 . 1 . . . . 5 VAL CB . 18992 1 14 . 1 1 5 5 VAL N N 15 129.015 0.014 . 1 . . . . 5 VAL N . 18992 1 15 . 1 1 6 6 ILE H H 1 9.304 0.001 . 1 . . . . 6 ILE H . 18992 1 16 . 1 1 6 6 ILE CA C 13 58.72 0.007 . 1 . . . . 6 ILE CA . 18992 1 17 . 1 1 6 6 ILE CB C 13 37.338 0.074 . 1 . . . . 6 ILE CB . 18992 1 18 . 1 1 6 6 ILE N N 15 127.864 0.02 . 1 . . . . 6 ILE N . 18992 1 19 . 1 1 7 7 LEU H H 1 8.49 0.003 . 1 . . . . 7 LEU H . 18992 1 20 . 1 1 7 7 LEU CA C 13 54.226 0.05 . 1 . . . . 7 LEU CA . 18992 1 21 . 1 1 7 7 LEU CB C 13 39.853 0.05 . 1 . . . . 7 LEU CB . 18992 1 22 . 1 1 7 7 LEU N N 15 128.025 0.017 . 1 . . . . 7 LEU N . 18992 1 23 . 1 1 8 8 PRO CA C 13 64.562 0.011 . 1 . . . . 8 PRO CA . 18992 1 24 . 1 1 8 8 PRO CB C 13 31.906 0.037 . 1 . . . . 8 PRO CB . 18992 1 25 . 1 1 9 9 HIS H H 1 7.992 0.003 . 1 . . . . 9 HIS H . 18992 1 26 . 1 1 9 9 HIS CB C 13 34.128 0.05 . 1 . . . . 9 HIS CB . 18992 1 27 . 1 1 9 9 HIS N N 15 125.867 0.092 . 1 . . . . 9 HIS N . 18992 1 28 . 1 1 10 10 GLN CA C 13 59.517 0.008 . 1 . . . . 10 GLN CA . 18992 1 29 . 1 1 10 10 GLN CB C 13 29.044 0.015 . 1 . . . . 10 GLN CB . 18992 1 30 . 1 1 11 11 ASP H H 1 8.327 0.004 . 1 . . . . 11 ASP H . 18992 1 31 . 1 1 11 11 ASP CA C 13 55.73 0.016 . 1 . . . . 11 ASP CA . 18992 1 32 . 1 1 11 11 ASP CB C 13 43.412 0.005 . 1 . . . . 11 ASP CB . 18992 1 33 . 1 1 11 11 ASP N N 15 115.317 0.021 . 1 . . . . 11 ASP N . 18992 1 34 . 1 1 12 12 LEU H H 1 9.331 0.004 . 1 . . . . 12 LEU H . 18992 1 35 . 1 1 12 12 LEU CA C 13 56.847 0.033 . 1 . . . . 12 LEU CA . 18992 1 36 . 1 1 12 12 LEU CB C 13 44.13 0.094 . 1 . . . . 12 LEU CB . 18992 1 37 . 1 1 12 12 LEU N N 15 119.871 0.013 . 1 . . . . 12 LEU N . 18992 1 38 . 1 1 13 13 CYS H H 1 8.304 0.002 . 1 . . . . 13 CYS H . 18992 1 39 . 1 1 13 13 CYS CA C 13 55.062 0.05 . 1 . . . . 13 CYS CA . 18992 1 40 . 1 1 13 13 CYS CB C 13 25.627 0.05 . 1 . . . . 13 CYS CB . 18992 1 41 . 1 1 13 13 CYS N N 15 108.83 0.03 . 1 . . . . 13 CYS N . 18992 1 42 . 1 1 14 14 PRO CA C 13 65.819 0.007 . 1 . . . . 14 PRO CA . 18992 1 43 . 1 1 14 14 PRO CB C 13 32.187 0.032 . 1 . . . . 14 PRO CB . 18992 1 44 . 1 1 15 15 ASP H H 1 8.692 0.001 . 1 . . . . 15 ASP H . 18992 1 45 . 1 1 15 15 ASP CA C 13 53.686 0.016 . 1 . . . . 15 ASP CA . 18992 1 46 . 1 1 15 15 ASP CB C 13 42.109 0.012 . 1 . . . . 15 ASP CB . 18992 1 47 . 1 1 15 15 ASP N N 15 114.917 0.022 . 1 . . . . 15 ASP N . 18992 1 48 . 1 1 16 16 GLY H H 1 8.039 0.002 . 1 . . . . 16 GLY H . 18992 1 49 . 1 1 16 16 GLY C C 13 172.846 0.05 . 1 . . . . 16 GLY C . 18992 1 50 . 1 1 16 16 GLY CA C 13 44.354 0.004 . 1 . . . . 16 GLY CA . 18992 1 51 . 1 1 16 16 GLY N N 15 108.458 0.016 . 1 . . . . 16 GLY N . 18992 1 52 . 1 1 17 17 ALA H H 1 8.632 0.001 . 1 . . . . 17 ALA H . 18992 1 53 . 1 1 17 17 ALA CA C 13 52.261 0.013 . 1 . . . . 17 ALA CA . 18992 1 54 . 1 1 17 17 ALA CB C 13 23.014 0.02 . 1 . . . . 17 ALA CB . 18992 1 55 . 1 1 17 17 ALA N N 15 119.88 0.008 . 1 . . . . 17 ALA N . 18992 1 56 . 1 1 18 18 VAL H H 1 8.435 0.002 . 1 . . . . 18 VAL H . 18992 1 57 . 1 1 18 18 VAL CA C 13 62.064 0.019 . 1 . . . . 18 VAL CA . 18992 1 58 . 1 1 18 18 VAL CB C 13 33.538 0.027 . 1 . . . . 18 VAL CB . 18992 1 59 . 1 1 18 18 VAL N N 15 119.999 0.077 . 1 . . . . 18 VAL N . 18992 1 60 . 1 1 19 19 LEU H H 1 9.292 0.003 . 1 . . . . 19 LEU H . 18992 1 61 . 1 1 19 19 LEU CA C 13 52.903 0.018 . 1 . . . . 19 LEU CA . 18992 1 62 . 1 1 19 19 LEU CB C 13 43.496 0.015 . 1 . . . . 19 LEU CB . 18992 1 63 . 1 1 19 19 LEU N N 15 125.609 0.027 . 1 . . . . 19 LEU N . 18992 1 64 . 1 1 20 20 GLU H H 1 8.504 0.002 . 1 . . . . 20 GLU H . 18992 1 65 . 1 1 20 20 GLU CA C 13 55.636 0.01 . 1 . . . . 20 GLU CA . 18992 1 66 . 1 1 20 20 GLU CB C 13 29.979 0.012 . 1 . . . . 20 GLU CB . 18992 1 67 . 1 1 20 20 GLU N N 15 121.282 0.072 . 1 . . . . 20 GLU N . 18992 1 68 . 1 1 21 21 ALA H H 1 8.708 0.003 . 1 . . . . 21 ALA H . 18992 1 69 . 1 1 21 21 ALA CA C 13 49.805 0.034 . 1 . . . . 21 ALA CA . 18992 1 70 . 1 1 21 21 ALA CB C 13 22.853 0.023 . 1 . . . . 21 ALA CB . 18992 1 71 . 1 1 21 21 ALA N N 15 126.783 0.048 . 1 . . . . 21 ALA N . 18992 1 72 . 1 1 22 22 ASN H H 1 9.453 0.002 . 1 . . . . 22 ASN H . 18992 1 73 . 1 1 22 22 ASN CA C 13 51.729 0.002 . 1 . . . . 22 ASN CA . 18992 1 74 . 1 1 22 22 ASN CB C 13 39.746 0.017 . 1 . . . . 22 ASN CB . 18992 1 75 . 1 1 22 22 ASN N N 15 120.848 0.014 . 1 . . . . 22 ASN N . 18992 1 76 . 1 1 23 23 SER H H 1 8.799 0.001 . 1 . . . . 23 SER H . 18992 1 77 . 1 1 23 23 SER CA C 13 60.699 0.012 . 1 . . . . 23 SER CA . 18992 1 78 . 1 1 23 23 SER CB C 13 62.781 0.005 . 1 . . . . 23 SER CB . 18992 1 79 . 1 1 23 23 SER N N 15 116.582 0.031 . 1 . . . . 23 SER N . 18992 1 80 . 1 1 24 24 GLY H H 1 9.08 0.001 . 1 . . . . 24 GLY H . 18992 1 81 . 1 1 24 24 GLY CA C 13 45.27 0.004 . 1 . . . . 24 GLY CA . 18992 1 82 . 1 1 24 24 GLY N N 15 115.831 0.021 . 1 . . . . 24 GLY N . 18992 1 83 . 1 1 25 25 GLU H H 1 7.863 0.05 . 1 . . . . 25 GLU H . 18992 1 84 . 1 1 25 25 GLU CA C 13 55.181 0.009 . 1 . . . . 25 GLU CA . 18992 1 85 . 1 1 25 25 GLU CB C 13 31.945 0.06 . 1 . . . . 25 GLU CB . 18992 1 86 . 1 1 25 25 GLU N N 15 122.623 0.057 . 1 . . . . 25 GLU N . 18992 1 87 . 1 1 26 26 THR H H 1 8.671 0.003 . 1 . . . . 26 THR H . 18992 1 88 . 1 1 26 26 THR CA C 13 60.843 0.021 . 1 . . . . 26 THR CA . 18992 1 89 . 1 1 26 26 THR CB C 13 70.455 0.05 . 1 . . . . 26 THR CB . 18992 1 90 . 1 1 26 26 THR N N 15 111.863 0.134 . 1 . . . . 26 THR N . 18992 1 91 . 1 1 27 27 ILE H H 1 8.23 0.003 . 1 . . . . 27 ILE H . 18992 1 92 . 1 1 27 27 ILE CA C 13 57.814 0.05 . 1 . . . . 27 ILE CA . 18992 1 93 . 1 1 27 27 ILE CB C 13 39.325 0.05 . 1 . . . . 27 ILE CB . 18992 1 94 . 1 1 27 27 ILE N N 15 119.281 0.051 . 1 . . . . 27 ILE N . 18992 1 95 . 1 1 29 29 ASP CA C 13 57.727 0.039 . 1 . . . . 29 ASP CA . 18992 1 96 . 1 1 29 29 ASP CB C 13 39.49 0.05 . 1 . . . . 29 ASP CB . 18992 1 97 . 1 1 30 30 ALA H H 1 8.052 0.002 . 1 . . . . 30 ALA H . 18992 1 98 . 1 1 30 30 ALA CA C 13 55.251 0.05 . 1 . . . . 30 ALA CA . 18992 1 99 . 1 1 30 30 ALA CB C 13 18.275 0.035 . 1 . . . . 30 ALA CB . 18992 1 100 . 1 1 30 30 ALA N N 15 122.234 0.016 . 1 . . . . 30 ALA N . 18992 1 101 . 1 1 31 31 ALA H H 1 8.27 0.002 . 1 . . . . 31 ALA H . 18992 1 102 . 1 1 31 31 ALA CA C 13 56.259 0.108 . 1 . . . . 31 ALA CA . 18992 1 103 . 1 1 31 31 ALA CB C 13 17.669 0.063 . 1 . . . . 31 ALA CB . 18992 1 104 . 1 1 31 31 ALA N N 15 122.223 0.023 . 1 . . . . 31 ALA N . 18992 1 105 . 1 1 32 32 LEU H H 1 9.158 0.004 . 1 . . . . 32 LEU H . 18992 1 106 . 1 1 32 32 LEU CA C 13 58.055 0.018 . 1 . . . . 32 LEU CA . 18992 1 107 . 1 1 32 32 LEU CB C 13 41.006 0.092 . 1 . . . . 32 LEU CB . 18992 1 108 . 1 1 32 32 LEU N N 15 118.15 0.03 . 1 . . . . 32 LEU N . 18992 1 109 . 1 1 33 33 ARG H H 1 7.989 0.001 . 1 . . . . 33 ARG H . 18992 1 110 . 1 1 33 33 ARG CA C 13 58.538 0.022 . 1 . . . . 33 ARG CA . 18992 1 111 . 1 1 33 33 ARG CB C 13 29.505 0.006 . 1 . . . . 33 ARG CB . 18992 1 112 . 1 1 33 33 ARG N N 15 118.305 0.009 . 1 . . . . 33 ARG N . 18992 1 113 . 1 1 34 34 ASN H H 1 7.409 0.002 . 1 . . . . 34 ASN H . 18992 1 114 . 1 1 34 34 ASN CA C 13 53.92 0.011 . 1 . . . . 34 ASN CA . 18992 1 115 . 1 1 34 34 ASN CB C 13 41.642 0.024 . 1 . . . . 34 ASN CB . 18992 1 116 . 1 1 34 34 ASN N N 15 116.492 0.033 . 1 . . . . 34 ASN N . 18992 1 117 . 1 1 35 35 GLY H H 1 7.712 0.002 . 1 . . . . 35 GLY H . 18992 1 118 . 1 1 35 35 GLY CA C 13 46.541 0.024 . 1 . . . . 35 GLY CA . 18992 1 119 . 1 1 35 35 GLY N N 15 106.348 0.029 . 1 . . . . 35 GLY N . 18992 1 120 . 1 1 36 36 ILE H H 1 8.127 0.002 . 1 . . . . 36 ILE H . 18992 1 121 . 1 1 36 36 ILE CA C 13 59.118 0.061 . 1 . . . . 36 ILE CA . 18992 1 122 . 1 1 36 36 ILE CB C 13 35.735 0.024 . 1 . . . . 36 ILE CB . 18992 1 123 . 1 1 36 36 ILE N N 15 122.505 0.006 . 1 . . . . 36 ILE N . 18992 1 124 . 1 1 37 37 GLU H H 1 8.219 0.003 . 1 . . . . 37 GLU H . 18992 1 125 . 1 1 37 37 GLU CA C 13 55.503 0.085 . 1 . . . . 37 GLU CA . 18992 1 126 . 1 1 37 37 GLU CB C 13 27.249 0.044 . 1 . . . . 37 GLU CB . 18992 1 127 . 1 1 37 37 GLU N N 15 127.775 0.018 . 1 . . . . 37 GLU N . 18992 1 128 . 1 1 38 38 ILE H H 1 7.471 0.005 . 1 . . . . 38 ILE H . 18992 1 129 . 1 1 38 38 ILE CA C 13 63.141 0.046 . 1 . . . . 38 ILE CA . 18992 1 130 . 1 1 38 38 ILE CB C 13 39.247 0.05 . 1 . . . . 38 ILE CB . 18992 1 131 . 1 1 38 38 ILE N N 15 124.857 0.061 . 1 . . . . 38 ILE N . 18992 1 132 . 1 1 39 39 GLU H H 1 9.061 0.003 . 1 . . . . 39 GLU H . 18992 1 133 . 1 1 39 39 GLU N N 15 133.229 0.013 . 1 . . . . 39 GLU N . 18992 1 134 . 1 1 53 53 CYS CA C 13 55.849 0.02 . 1 . . . . 53 CYS CA . 18992 1 135 . 1 1 53 53 CYS CB C 13 31.913 0.022 . 1 . . . . 53 CYS CB . 18992 1 136 . 1 1 54 54 ILE H H 1 9.284 0.003 . 1 . . . . 54 ILE H . 18992 1 137 . 1 1 54 54 ILE CA C 13 61.291 0.022 . 1 . . . . 54 ILE CA . 18992 1 138 . 1 1 54 54 ILE CB C 13 39.96 0.019 . 1 . . . . 54 ILE CB . 18992 1 139 . 1 1 54 54 ILE N N 15 119.393 0.018 . 1 . . . . 54 ILE N . 18992 1 140 . 1 1 55 55 VAL H H 1 8.61 0.004 . 1 . . . . 55 VAL H . 18992 1 141 . 1 1 55 55 VAL CA C 13 62.426 0.016 . 1 . . . . 55 VAL CA . 18992 1 142 . 1 1 55 55 VAL CB C 13 30.149 0.05 . 1 . . . . 55 VAL CB . 18992 1 143 . 1 1 55 55 VAL N N 15 129.466 0.024 . 1 . . . . 55 VAL N . 18992 1 144 . 1 1 56 56 ARG H H 1 7.896 0.001 . 1 . . . . 56 ARG H . 18992 1 145 . 1 1 56 56 ARG CA C 13 57.608 0.019 . 1 . . . . 56 ARG CA . 18992 1 146 . 1 1 56 56 ARG CB C 13 30.486 0.047 . 1 . . . . 56 ARG CB . 18992 1 147 . 1 1 56 56 ARG N N 15 125.971 0.034 . 1 . . . . 56 ARG N . 18992 1 148 . 1 1 57 57 GLU H H 1 7.976 0.001 . 1 . . . . 57 GLU H . 18992 1 149 . 1 1 57 57 GLU CA C 13 57.393 0.021 . 1 . . . . 57 GLU CA . 18992 1 150 . 1 1 57 57 GLU CB C 13 32.986 0.004 . 1 . . . . 57 GLU CB . 18992 1 151 . 1 1 57 57 GLU N N 15 116.195 0.024 . 1 . . . . 57 GLU N . 18992 1 152 . 1 1 58 58 GLY H H 1 8.821 0.001 . 1 . . . . 58 GLY H . 18992 1 153 . 1 1 58 58 GLY CA C 13 45.024 0.009 . 1 . . . . 58 GLY CA . 18992 1 154 . 1 1 58 58 GLY N N 15 109.465 0.01 . 1 . . . . 58 GLY N . 18992 1 155 . 1 1 59 59 PHE H H 1 9.166 0.002 . 1 . . . . 59 PHE H . 18992 1 156 . 1 1 59 59 PHE CA C 13 62.917 0.013 . 1 . . . . 59 PHE CA . 18992 1 157 . 1 1 59 59 PHE CB C 13 39.819 0.005 . 1 . . . . 59 PHE CB . 18992 1 158 . 1 1 59 59 PHE N N 15 125.753 0.008 . 1 . . . . 59 PHE N . 18992 1 159 . 1 1 60 60 ASP H H 1 8.922 0.001 . 1 . . . . 60 ASP H . 18992 1 160 . 1 1 60 60 ASP CA C 13 55.929 0.013 . 1 . . . . 60 ASP CA . 18992 1 161 . 1 1 60 60 ASP CB C 13 40.027 0.01 . 1 . . . . 60 ASP CB . 18992 1 162 . 1 1 60 60 ASP N N 15 115.573 0.015 . 1 . . . . 60 ASP N . 18992 1 163 . 1 1 61 61 SER H H 1 7.904 0.001 . 1 . . . . 61 SER H . 18992 1 164 . 1 1 61 61 SER CA C 13 59.391 0.014 . 1 . . . . 61 SER CA . 18992 1 165 . 1 1 61 61 SER CB C 13 64.641 0.04 . 1 . . . . 61 SER CB . 18992 1 166 . 1 1 61 61 SER N N 15 114.905 0.011 . 1 . . . . 61 SER N . 18992 1 167 . 1 1 62 62 LEU H H 1 7.181 0.002 . 1 . . . . 62 LEU H . 18992 1 168 . 1 1 62 62 LEU CA C 13 52.517 0.05 . 1 . . . . 62 LEU CA . 18992 1 169 . 1 1 62 62 LEU CB C 13 40.36 0.05 . 1 . . . . 62 LEU CB . 18992 1 170 . 1 1 62 62 LEU N N 15 124.932 0.047 . 1 . . . . 62 LEU N . 18992 1 171 . 1 1 63 63 PRO CA C 13 62.897 0.009 . 1 . . . . 63 PRO CA . 18992 1 172 . 1 1 63 63 PRO CB C 13 31.504 0.05 . 1 . . . . 63 PRO CB . 18992 1 173 . 1 1 64 64 GLU H H 1 8.671 0.001 . 1 . . . . 64 GLU H . 18992 1 174 . 1 1 64 64 GLU CA C 13 57.057 0.038 . 1 . . . . 64 GLU CA . 18992 1 175 . 1 1 64 64 GLU CB C 13 30.233 0.057 . 1 . . . . 64 GLU CB . 18992 1 176 . 1 1 64 64 GLU N N 15 123.893 0.011 . 1 . . . . 64 GLU N . 18992 1 177 . 1 1 65 65 SER H H 1 8.522 0.001 . 1 . . . . 65 SER H . 18992 1 178 . 1 1 65 65 SER C C 13 176.001 0.05 . 1 . . . . 65 SER C . 18992 1 179 . 1 1 65 65 SER CA C 13 58.616 0.034 . 1 . . . . 65 SER CA . 18992 1 180 . 1 1 65 65 SER CB C 13 63.275 0.042 . 1 . . . . 65 SER CB . 18992 1 181 . 1 1 65 65 SER N N 15 119.533 0.037 . 1 . . . . 65 SER N . 18992 1 182 . 1 1 66 66 SER H H 1 8.718 0.003 . 1 . . . . 66 SER H . 18992 1 183 . 1 1 66 66 SER CA C 13 56.915 0.004 . 1 . . . . 66 SER CA . 18992 1 184 . 1 1 66 66 SER CB C 13 65.785 0.047 . 1 . . . . 66 SER CB . 18992 1 185 . 1 1 66 66 SER N N 15 119.042 0.023 . 1 . . . . 66 SER N . 18992 1 186 . 1 1 67 67 GLU H H 1 8.891 0.003 . 1 . . . . 67 GLU H . 18992 1 187 . 1 1 67 67 GLU CA C 13 59.794 0.001 . 1 . . . . 67 GLU CA . 18992 1 188 . 1 1 67 67 GLU CB C 13 29.544 0.019 . 1 . . . . 67 GLU CB . 18992 1 189 . 1 1 67 67 GLU N N 15 120.392 0.019 . 1 . . . . 67 GLU N . 18992 1 190 . 1 1 68 68 GLN H H 1 8.134 0.004 . 1 . . . . 68 GLN H . 18992 1 191 . 1 1 68 68 GLN CA C 13 59.176 0.078 . 1 . . . . 68 GLN CA . 18992 1 192 . 1 1 68 68 GLN CB C 13 28.038 0.005 . 1 . . . . 68 GLN CB . 18992 1 193 . 1 1 68 68 GLN N N 15 117.811 0.079 . 1 . . . . 68 GLN N . 18992 1 194 . 1 1 69 69 GLU H H 1 7.886 0.001 . 1 . . . . 69 GLU H . 18992 1 195 . 1 1 69 69 GLU CA C 13 59.794 0.066 . 1 . . . . 69 GLU CA . 18992 1 196 . 1 1 69 69 GLU CB C 13 29.265 0.05 . 1 . . . . 69 GLU CB . 18992 1 197 . 1 1 69 69 GLU N N 15 121.697 0.012 . 1 . . . . 69 GLU N . 18992 1 198 . 1 1 70 70 ASP H H 1 8.58 0.002 . 1 . . . . 70 ASP H . 18992 1 199 . 1 1 70 70 ASP CA C 13 58.033 0.002 . 1 . . . . 70 ASP CA . 18992 1 200 . 1 1 70 70 ASP CB C 13 39.899 0.026 . 1 . . . . 70 ASP CB . 18992 1 201 . 1 1 70 70 ASP N N 15 120.493 0.053 . 1 . . . . 70 ASP N . 18992 1 202 . 1 1 71 71 ASP H H 1 8.093 0.002 . 1 . . . . 71 ASP H . 18992 1 203 . 1 1 71 71 ASP CA C 13 56.979 0.022 . 1 . . . . 71 ASP CA . 18992 1 204 . 1 1 71 71 ASP CB C 13 40.995 0.002 . 1 . . . . 71 ASP CB . 18992 1 205 . 1 1 71 71 ASP N N 15 118.628 0.094 . 1 . . . . 71 ASP N . 18992 1 206 . 1 1 72 72 MET H H 1 7.421 0.05 . 1 . . . . 72 MET H . 18992 1 207 . 1 1 72 72 MET N N 15 117.041 0.011 . 1 . . . . 72 MET N . 18992 1 208 . 1 1 73 73 LEU CA C 13 57.882 0.05 . 1 . . . . 73 LEU CA . 18992 1 209 . 1 1 73 73 LEU CB C 13 41.159 0.003 . 1 . . . . 73 LEU CB . 18992 1 210 . 1 1 74 74 ASP H H 1 7.121 0.001 . 1 . . . . 74 ASP H . 18992 1 211 . 1 1 74 74 ASP CA C 13 56.894 0.018 . 1 . . . . 74 ASP CA . 18992 1 212 . 1 1 74 74 ASP CB C 13 41.74 0.008 . 1 . . . . 74 ASP CB . 18992 1 213 . 1 1 74 74 ASP N N 15 113.294 0.007 . 1 . . . . 74 ASP N . 18992 1 214 . 1 1 75 75 LYS H H 1 7.591 0.004 . 1 . . . . 75 LYS H . 18992 1 215 . 1 1 75 75 LYS CA C 13 55.122 0.011 . 1 . . . . 75 LYS CA . 18992 1 216 . 1 1 75 75 LYS CB C 13 32.333 0.033 . 1 . . . . 75 LYS CB . 18992 1 217 . 1 1 75 75 LYS N N 15 115.33 0.008 . 1 . . . . 75 LYS N . 18992 1 218 . 1 1 76 76 ALA H H 1 7.997 0.003 . 1 . . . . 76 ALA H . 18992 1 219 . 1 1 76 76 ALA CA C 13 52.331 0.012 . 1 . . . . 76 ALA CA . 18992 1 220 . 1 1 76 76 ALA CB C 13 18.34 0.029 . 1 . . . . 76 ALA CB . 18992 1 221 . 1 1 76 76 ALA N N 15 125.217 0.061 . 1 . . . . 76 ALA N . 18992 1 222 . 1 1 77 77 TRP H H 1 8.522 0.004 . 1 . . . . 77 TRP H . 18992 1 223 . 1 1 77 77 TRP HE1 H 1 10.153 0.05 . 1 . . . . 77 TRP HE1 . 18992 1 224 . 1 1 77 77 TRP CA C 13 59.62 0.004 . 1 . . . . 77 TRP CA . 18992 1 225 . 1 1 77 77 TRP CB C 13 29.525 0.002 . 1 . . . . 77 TRP CB . 18992 1 226 . 1 1 77 77 TRP N N 15 123.257 0.036 . 1 . . . . 77 TRP N . 18992 1 227 . 1 1 77 77 TRP NE1 N 15 129.484 0.05 . 1 . . . . 77 TRP NE1 . 18992 1 228 . 1 1 78 78 GLY H H 1 8.097 0.002 . 1 . . . . 78 GLY H . 18992 1 229 . 1 1 78 78 GLY C C 13 175.046 0.05 . 1 . . . . 78 GLY C . 18992 1 230 . 1 1 78 78 GLY CA C 13 47.054 0.024 . 1 . . . . 78 GLY CA . 18992 1 231 . 1 1 78 78 GLY N N 15 115.476 0.029 . 1 . . . . 78 GLY N . 18992 1 232 . 1 1 79 79 LEU H H 1 6.653 0.004 . 1 . . . . 79 LEU H . 18992 1 233 . 1 1 79 79 LEU C C 13 177.237 0.05 . 1 . . . . 79 LEU C . 18992 1 234 . 1 1 79 79 LEU CA C 13 56.232 0.008 . 1 . . . . 79 LEU CA . 18992 1 235 . 1 1 79 79 LEU CB C 13 43.065 0.025 . 1 . . . . 79 LEU CB . 18992 1 236 . 1 1 79 79 LEU N N 15 118.337 0.03 . 1 . . . . 79 LEU N . 18992 1 237 . 1 1 80 80 GLU H H 1 9.968 0.005 . 1 . . . . 80 GLU H . 18992 1 238 . 1 1 80 80 GLU CA C 13 54.731 0.05 . 1 . . . . 80 GLU CA . 18992 1 239 . 1 1 80 80 GLU CB C 13 32.279 0.05 . 1 . . . . 80 GLU CB . 18992 1 240 . 1 1 80 80 GLU N N 15 128.786 0.044 . 1 . . . . 80 GLU N . 18992 1 241 . 1 1 81 81 PRO CA C 13 65.665 0.015 . 1 . . . . 81 PRO CA . 18992 1 242 . 1 1 81 81 PRO CB C 13 31.343 0.038 . 1 . . . . 81 PRO CB . 18992 1 243 . 1 1 82 82 GLU H H 1 7.399 0.002 . 1 . . . . 82 GLU H . 18992 1 244 . 1 1 82 82 GLU CA C 13 56.407 0.007 . 1 . . . . 82 GLU CA . 18992 1 245 . 1 1 82 82 GLU CB C 13 27.432 0.022 . 1 . . . . 82 GLU CB . 18992 1 246 . 1 1 82 82 GLU N N 15 113.038 0.034 . 1 . . . . 82 GLU N . 18992 1 247 . 1 1 83 83 SER H H 1 7.896 0.003 . 1 . . . . 83 SER H . 18992 1 248 . 1 1 83 83 SER CA C 13 62.469 0.062 . 1 . . . . 83 SER CA . 18992 1 249 . 1 1 83 83 SER CB C 13 64.399 0.047 . 1 . . . . 83 SER CB . 18992 1 250 . 1 1 83 83 SER N N 15 120.088 0.028 . 1 . . . . 83 SER N . 18992 1 251 . 1 1 84 84 ARG H H 1 9.574 0.004 . 1 . . . . 84 ARG H . 18992 1 252 . 1 1 84 84 ARG CA C 13 52.462 0.05 . 1 . . . . 84 ARG CA . 18992 1 253 . 1 1 84 84 ARG CB C 13 34.52 0.05 . 1 . . . . 84 ARG CB . 18992 1 254 . 1 1 84 84 ARG N N 15 117.459 0.043 . 1 . . . . 84 ARG N . 18992 1 255 . 1 1 89 89 ALA C C 13 175.467 0.05 . 1 . . . . 89 ALA C . 18992 1 256 . 1 1 89 89 ALA CA C 13 52.337 0.013 . 1 . . . . 89 ALA CA . 18992 1 257 . 1 1 89 89 ALA CB C 13 19.651 0.038 . 1 . . . . 89 ALA CB . 18992 1 258 . 1 1 90 90 ARG H H 1 7.701 0.003 . 1 . . . . 90 ARG H . 18992 1 259 . 1 1 90 90 ARG CA C 13 55.346 0.014 . 1 . . . . 90 ARG CA . 18992 1 260 . 1 1 90 90 ARG CB C 13 31.956 0.03 . 1 . . . . 90 ARG CB . 18992 1 261 . 1 1 90 90 ARG N N 15 123.955 0.027 . 1 . . . . 90 ARG N . 18992 1 262 . 1 1 91 91 VAL H H 1 8.157 0.001 . 1 . . . . 91 VAL H . 18992 1 263 . 1 1 91 91 VAL CA C 13 62.674 0.041 . 1 . . . . 91 VAL CA . 18992 1 264 . 1 1 91 91 VAL CB C 13 32.805 0.036 . 1 . . . . 91 VAL CB . 18992 1 265 . 1 1 91 91 VAL N N 15 118.051 0.086 . 1 . . . . 91 VAL N . 18992 1 266 . 1 1 92 92 THR H H 1 9.024 0.004 . 1 . . . . 92 THR H . 18992 1 267 . 1 1 92 92 THR CA C 13 60.13 0.005 . 1 . . . . 92 THR CA . 18992 1 268 . 1 1 92 92 THR CB C 13 68.37 0.018 . 1 . . . . 92 THR CB . 18992 1 269 . 1 1 92 92 THR N N 15 119.597 0.018 . 1 . . . . 92 THR N . 18992 1 270 . 1 1 93 93 ASP H H 1 8.784 0.005 . 1 . . . . 93 ASP H . 18992 1 271 . 1 1 93 93 ASP CA C 13 53.156 0.035 . 1 . . . . 93 ASP CA . 18992 1 272 . 1 1 93 93 ASP CB C 13 41.857 0.014 . 1 . . . . 93 ASP CB . 18992 1 273 . 1 1 93 93 ASP N N 15 120.612 0.019 . 1 . . . . 93 ASP N . 18992 1 274 . 1 1 94 94 GLU H H 1 7.67 0.003 . 1 . . . . 94 GLU H . 18992 1 275 . 1 1 94 94 GLU CA C 13 55.02 0.013 . 1 . . . . 94 GLU CA . 18992 1 276 . 1 1 94 94 GLU CB C 13 32.523 0.008 . 1 . . . . 94 GLU CB . 18992 1 277 . 1 1 94 94 GLU N N 15 120.236 0.055 . 1 . . . . 94 GLU N . 18992 1 278 . 1 1 95 95 ASP H H 1 8.404 0.002 . 1 . . . . 95 ASP H . 18992 1 279 . 1 1 95 95 ASP CA C 13 54.645 0.005 . 1 . . . . 95 ASP CA . 18992 1 280 . 1 1 95 95 ASP CB C 13 41.13 0.008 . 1 . . . . 95 ASP CB . 18992 1 281 . 1 1 95 95 ASP N N 15 122.672 0.012 . 1 . . . . 95 ASP N . 18992 1 282 . 1 1 96 96 LEU H H 1 8.58 0.002 . 1 . . . . 96 LEU H . 18992 1 283 . 1 1 96 96 LEU CA C 13 52.804 0.02 . 1 . . . . 96 LEU CA . 18992 1 284 . 1 1 96 96 LEU CB C 13 48 0.048 . 1 . . . . 96 LEU CB . 18992 1 285 . 1 1 96 96 LEU N N 15 116.657 0.011 . 1 . . . . 96 LEU N . 18992 1 286 . 1 1 97 97 VAL H H 1 8.217 0.003 . 1 . . . . 97 VAL H . 18992 1 287 . 1 1 97 97 VAL CA C 13 62.591 0.035 . 1 . . . . 97 VAL CA . 18992 1 288 . 1 1 97 97 VAL CB C 13 33.719 0.055 . 1 . . . . 97 VAL CB . 18992 1 289 . 1 1 97 97 VAL N N 15 122.2 0.024 . 1 . . . . 97 VAL N . 18992 1 290 . 1 1 98 98 VAL H H 1 9.674 0.002 . 1 . . . . 98 VAL H . 18992 1 291 . 1 1 98 98 VAL C C 13 173.452 0.05 . 1 . . . . 98 VAL C . 18992 1 292 . 1 1 98 98 VAL CA C 13 60.31 0.021 . 1 . . . . 98 VAL CA . 18992 1 293 . 1 1 98 98 VAL CB C 13 36.077 0.028 . 1 . . . . 98 VAL CB . 18992 1 294 . 1 1 98 98 VAL N N 15 125.896 0.11 . 1 . . . . 98 VAL N . 18992 1 295 . 1 1 99 99 GLU H H 1 9.57 0.003 . 1 . . . . 99 GLU H . 18992 1 296 . 1 1 99 99 GLU C C 13 175.908 0.05 . 1 . . . . 99 GLU C . 18992 1 297 . 1 1 99 99 GLU CA C 13 53.649 0.012 . 1 . . . . 99 GLU CA . 18992 1 298 . 1 1 99 99 GLU CB C 13 34.137 0.01 . 1 . . . . 99 GLU CB . 18992 1 299 . 1 1 99 99 GLU N N 15 126.667 0.032 . 1 . . . . 99 GLU N . 18992 1 300 . 1 1 100 100 ILE H H 1 9.767 0.002 . 1 . . . . 100 ILE H . 18992 1 301 . 1 1 100 100 ILE CA C 13 57.145 0.05 . 1 . . . . 100 ILE CA . 18992 1 302 . 1 1 100 100 ILE CB C 13 37.473 0.05 . 1 . . . . 100 ILE CB . 18992 1 303 . 1 1 100 100 ILE N N 15 130.395 0.048 . 1 . . . . 100 ILE N . 18992 1 304 . 1 1 102 102 ARG CA C 13 58.214 0.05 . 1 . . . . 102 ARG CA . 18992 1 305 . 1 1 102 102 ARG CB C 13 30.739 0.05 . 1 . . . . 102 ARG CB . 18992 1 306 . 1 1 103 103 TYR H H 1 6.661 0.006 . 1 . . . . 103 TYR H . 18992 1 307 . 1 1 103 103 TYR C C 13 174.513 0.05 . 1 . . . . 103 TYR C . 18992 1 308 . 1 1 103 103 TYR CA C 13 55.769 0.028 . 1 . . . . 103 TYR CA . 18992 1 309 . 1 1 103 103 TYR CB C 13 40.488 0.047 . 1 . . . . 103 TYR CB . 18992 1 310 . 1 1 103 103 TYR N N 15 114.499 0.063 . 1 . . . . 103 TYR N . 18992 1 311 . 1 1 104 104 THR H H 1 7.581 0.002 . 1 . . . . 104 THR H . 18992 1 312 . 1 1 104 104 THR CA C 13 59.521 0.059 . 1 . . . . 104 THR CA . 18992 1 313 . 1 1 104 104 THR CB C 13 72.66 0.051 . 1 . . . . 104 THR CB . 18992 1 314 . 1 1 104 104 THR N N 15 110.144 0.045 . 1 . . . . 104 THR N . 18992 1 315 . 1 1 105 105 ILE H H 1 8.468 0.007 . 1 . . . . 105 ILE H . 18992 1 316 . 1 1 105 105 ILE N N 15 121.161 0.061 . 1 . . . . 105 ILE N . 18992 1 317 . 1 1 107 107 HIS CA C 13 58.633 0.071 . 1 . . . . 107 HIS CA . 18992 1 318 . 1 1 107 107 HIS CB C 13 31.022 0.05 . 1 . . . . 107 HIS CB . 18992 1 319 . 1 1 108 108 ALA H H 1 8.874 0.001 . 1 . . . . 108 ALA H . 18992 1 320 . 1 1 108 108 ALA CA C 13 52.649 0.041 . 1 . . . . 108 ALA CA . 18992 1 321 . 1 1 108 108 ALA CB C 13 20.379 0.064 . 1 . . . . 108 ALA CB . 18992 1 322 . 1 1 108 108 ALA N N 15 122.832 0.03 . 1 . . . . 108 ALA N . 18992 1 323 . 1 1 109 109 ARG H H 1 7.66 0.009 . 1 . . . . 109 ARG H . 18992 1 324 . 1 1 109 109 ARG CA C 13 56.111 0.033 . 1 . . . . 109 ARG CA . 18992 1 325 . 1 1 109 109 ARG CB C 13 31.199 0.038 . 1 . . . . 109 ARG CB . 18992 1 326 . 1 1 109 109 ARG N N 15 119.451 0.135 . 1 . . . . 109 ARG N . 18992 1 327 . 1 1 110 110 GLU H H 1 8.478 0.001 . 1 . . . . 110 GLU H . 18992 1 328 . 1 1 110 110 GLU CA C 13 56.683 0.05 . 1 . . . . 110 GLU CA . 18992 1 329 . 1 1 110 110 GLU CB C 13 30.415 0.05 . 1 . . . . 110 GLU CB . 18992 1 330 . 1 1 110 110 GLU N N 15 122.456 0.016 . 1 . . . . 110 GLU N . 18992 1 331 . 1 1 111 111 HIS H H 1 7.919 0.001 . 1 . . . . 111 HIS H . 18992 1 332 . 1 1 111 111 HIS N N 15 125.43 0.024 . 1 . . . . 111 HIS N . 18992 1 stop_ save_