################################### # 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 17664 _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' . . . 17664 1 2 '2D 1H-13C HSQC' . . . 17664 1 3 '3D HBHA(CO)NH' . . . 17664 1 4 '3D 1H-15N NOESY' . . . 17664 1 5 '3D 1H-15N TOCSY' . . . 17664 1 6 '3D HNCO' . . . 17664 1 7 '3D 1H-13C NOESY' . . . 17664 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 GLY HA2 H 1 4.018 0.020 . 2 . . . . 98 GLY HA2 . 17664 1 2 . 1 1 1 1 GLY CA C 13 43.321 0.100 . 1 . . . . 98 GLY CA . 17664 1 3 . 1 1 2 2 PRO HA H 1 4.503 0.020 . 1 . . . . 99 PRO HA . 17664 1 4 . 1 1 2 2 PRO HB2 H 1 1.985 0.020 . 2 . . . . 99 PRO HB2 . 17664 1 5 . 1 1 2 2 PRO HB3 H 1 2.346 0.020 . 2 . . . . 99 PRO HB3 . 17664 1 6 . 1 1 2 2 PRO HG2 H 1 2.047 0.020 . 2 . . . . 99 PRO HG2 . 17664 1 7 . 1 1 2 2 PRO HD2 H 1 3.603 0.020 . 2 . . . . 99 PRO HD2 . 17664 1 8 . 1 1 2 2 PRO C C 13 177.018 0.100 . 1 . . . . 99 PRO C . 17664 1 9 . 1 1 2 2 PRO CA C 13 63.189 0.100 . 1 . . . . 99 PRO CA . 17664 1 10 . 1 1 2 2 PRO CB C 13 32.291 0.100 . 1 . . . . 99 PRO CB . 17664 1 11 . 1 1 2 2 PRO CG C 13 27.040 0.100 . 1 . . . . 99 PRO CG . 17664 1 12 . 1 1 2 2 PRO CD C 13 49.631 0.100 . 1 . . . . 99 PRO CD . 17664 1 13 . 1 1 3 3 LEU H H 1 8.544 0.020 . 1 . . . . 100 LEU H . 17664 1 14 . 1 1 3 3 LEU HA H 1 4.392 0.020 . 1 . . . . 100 LEU HA . 17664 1 15 . 1 1 3 3 LEU HB2 H 1 1.658 0.020 . 2 . . . . 100 LEU HB2 . 17664 1 16 . 1 1 3 3 LEU HB3 H 1 1.705 0.020 . 2 . . . . 100 LEU HB3 . 17664 1 17 . 1 1 3 3 LEU HG H 1 1.606 0.020 . 1 . . . . 100 LEU HG . 17664 1 18 . 1 1 3 3 LEU HD11 H 1 0.930 0.020 . 2 . . . . 100 LEU HD1 . 17664 1 19 . 1 1 3 3 LEU HD12 H 1 0.930 0.020 . 2 . . . . 100 LEU HD1 . 17664 1 20 . 1 1 3 3 LEU HD13 H 1 0.930 0.020 . 2 . . . . 100 LEU HD1 . 17664 1 21 . 1 1 3 3 LEU HD21 H 1 0.971 0.020 . 2 . . . . 100 LEU HD2 . 17664 1 22 . 1 1 3 3 LEU HD22 H 1 0.971 0.020 . 2 . . . . 100 LEU HD2 . 17664 1 23 . 1 1 3 3 LEU HD23 H 1 0.971 0.020 . 2 . . . . 100 LEU HD2 . 17664 1 24 . 1 1 3 3 LEU C C 13 178.012 0.100 . 1 . . . . 100 LEU C . 17664 1 25 . 1 1 3 3 LEU CA C 13 55.392 0.100 . 1 . . . . 100 LEU CA . 17664 1 26 . 1 1 3 3 LEU CB C 13 42.326 0.100 . 1 . . . . 100 LEU CB . 17664 1 27 . 1 1 3 3 LEU CG C 13 27.272 0.100 . 1 . . . . 100 LEU CG . 17664 1 28 . 1 1 3 3 LEU CD1 C 13 23.509 0.100 . 1 . . . . 100 LEU CD1 . 17664 1 29 . 1 1 3 3 LEU CD2 C 13 24.864 0.100 . 1 . . . . 100 LEU CD2 . 17664 1 30 . 1 1 3 3 LEU N N 15 122.359 0.100 . 1 . . . . 100 LEU N . 17664 1 31 . 1 1 4 4 GLY H H 1 8.433 0.020 . 1 . . . . 101 GLY H . 17664 1 32 . 1 1 4 4 GLY HA2 H 1 4.025 0.020 . 2 . . . . 101 GLY HA2 . 17664 1 33 . 1 1 4 4 GLY C C 13 174.326 0.100 . 1 . . . . 101 GLY C . 17664 1 34 . 1 1 4 4 GLY CA C 13 45.453 0.100 . 1 . . . . 101 GLY CA . 17664 1 35 . 1 1 4 4 GLY N N 15 109.846 0.100 . 1 . . . . 101 GLY N . 17664 1 36 . 1 1 5 5 SER H H 1 8.263 0.020 . 1 . . . . 102 SER H . 17664 1 37 . 1 1 5 5 SER HA H 1 4.523 0.020 . 1 . . . . 102 SER HA . 17664 1 38 . 1 1 5 5 SER HB2 H 1 3.910 0.020 . 2 . . . . 102 SER HB2 . 17664 1 39 . 1 1 5 5 SER C C 13 174.800 0.100 . 1 . . . . 102 SER C . 17664 1 40 . 1 1 5 5 SER CA C 13 58.396 0.100 . 1 . . . . 102 SER CA . 17664 1 41 . 1 1 5 5 SER CB C 13 63.982 0.100 . 1 . . . . 102 SER CB . 17664 1 42 . 1 1 5 5 SER N N 15 115.540 0.100 . 1 . . . . 102 SER N . 17664 1 43 . 1 1 6 6 SER H H 1 8.459 0.020 . 1 . . . . 103 SER H . 17664 1 44 . 1 1 6 6 SER HA H 1 4.538 0.020 . 1 . . . . 103 SER HA . 17664 1 45 . 1 1 6 6 SER HB2 H 1 3.943 0.020 . 2 . . . . 103 SER HB2 . 17664 1 46 . 1 1 6 6 SER C C 13 174.418 0.100 . 1 . . . . 103 SER C . 17664 1 47 . 1 1 6 6 SER CA C 13 58.568 0.100 . 1 . . . . 103 SER CA . 17664 1 48 . 1 1 6 6 SER CB C 13 63.935 0.100 . 1 . . . . 103 SER CB . 17664 1 49 . 1 1 6 6 SER N N 15 117.617 0.100 . 1 . . . . 103 SER N . 17664 1 50 . 1 1 7 7 CYS H H 1 8.362 0.020 . 1 . . . . 104 CYS H . 17664 1 51 . 1 1 7 7 CYS HA H 1 4.546 0.020 . 1 . . . . 104 CYS HA . 17664 1 52 . 1 1 7 7 CYS HB2 H 1 2.963 0.020 . 2 . . . . 104 CYS HB2 . 17664 1 53 . 1 1 7 7 CYS C C 13 174.581 0.100 . 1 . . . . 104 CYS C . 17664 1 54 . 1 1 7 7 CYS CA C 13 58.443 0.100 . 1 . . . . 104 CYS CA . 17664 1 55 . 1 1 7 7 CYS CB C 13 27.847 0.100 . 1 . . . . 104 CYS CB . 17664 1 56 . 1 1 7 7 CYS N N 15 120.919 0.100 . 1 . . . . 104 CYS N . 17664 1 57 . 1 1 8 8 LYS H H 1 8.461 0.020 . 1 . . . . 105 LYS H . 17664 1 58 . 1 1 8 8 LYS HA H 1 4.382 0.020 . 1 . . . . 105 LYS HA . 17664 1 59 . 1 1 8 8 LYS HB2 H 1 1.776 0.020 . 2 . . . . 105 LYS HB2 . 17664 1 60 . 1 1 8 8 LYS HB3 H 1 1.888 0.020 . 2 . . . . 105 LYS HB3 . 17664 1 61 . 1 1 8 8 LYS HG2 H 1 1.425 0.020 . 2 . . . . 105 LYS HG2 . 17664 1 62 . 1 1 8 8 LYS HG3 H 1 1.475 0.020 . 2 . . . . 105 LYS HG3 . 17664 1 63 . 1 1 8 8 LYS HD2 H 1 1.686 0.020 . 2 . . . . 105 LYS HD2 . 17664 1 64 . 1 1 8 8 LYS HE2 H 1 3.002 0.020 . 2 . . . . 105 LYS HE2 . 17664 1 65 . 1 1 8 8 LYS C C 13 176.709 0.100 . 1 . . . . 105 LYS C . 17664 1 66 . 1 1 8 8 LYS CA C 13 56.315 0.100 . 1 . . . . 105 LYS CA . 17664 1 67 . 1 1 8 8 LYS CB C 13 32.842 0.100 . 1 . . . . 105 LYS CB . 17664 1 68 . 1 1 8 8 LYS CG C 13 24.818 0.100 . 1 . . . . 105 LYS CG . 17664 1 69 . 1 1 8 8 LYS CD C 13 29.005 0.100 . 1 . . . . 105 LYS CD . 17664 1 70 . 1 1 8 8 LYS CE C 13 42.144 0.100 . 1 . . . . 105 LYS CE . 17664 1 71 . 1 1 8 8 LYS N N 15 123.900 0.100 . 1 . . . . 105 LYS N . 17664 1 72 . 1 1 9 9 THR H H 1 8.125 0.020 . 1 . . . . 106 THR H . 17664 1 73 . 1 1 9 9 THR HA H 1 4.350 0.020 . 1 . . . . 106 THR HA . 17664 1 74 . 1 1 9 9 THR HB H 1 4.162 0.020 . 1 . . . . 106 THR HB . 17664 1 75 . 1 1 9 9 THR HG21 H 1 1.159 0.020 . 1 . . . . 106 THR HG2 . 17664 1 76 . 1 1 9 9 THR HG22 H 1 1.159 0.020 . 1 . . . . 106 THR HG2 . 17664 1 77 . 1 1 9 9 THR HG23 H 1 1.159 0.020 . 1 . . . . 106 THR HG2 . 17664 1 78 . 1 1 9 9 THR C C 13 174.574 0.100 . 1 . . . . 106 THR C . 17664 1 79 . 1 1 9 9 THR CA C 13 62.035 0.100 . 1 . . . . 106 THR CA . 17664 1 80 . 1 1 9 9 THR CB C 13 69.808 0.100 . 1 . . . . 106 THR CB . 17664 1 81 . 1 1 9 9 THR CG2 C 13 21.686 0.100 . 1 . . . . 106 THR CG2 . 17664 1 82 . 1 1 9 9 THR N N 15 114.986 0.100 . 1 . . . . 106 THR N . 17664 1 83 . 1 1 10 10 SER H H 1 8.468 0.020 . 1 . . . . 107 SER H . 17664 1 84 . 1 1 10 10 SER HA H 1 4.507 0.020 . 1 . . . . 107 SER HA . 17664 1 85 . 1 1 10 10 SER HB2 H 1 3.926 0.020 . 2 . . . . 107 SER HB2 . 17664 1 86 . 1 1 10 10 SER C C 13 174.767 0.100 . 1 . . . . 107 SER C . 17664 1 87 . 1 1 10 10 SER CA C 13 58.318 0.100 . 1 . . . . 107 SER CA . 17664 1 88 . 1 1 10 10 SER CB C 13 63.779 0.100 . 1 . . . . 107 SER CB . 17664 1 89 . 1 1 10 10 SER N N 15 118.603 0.100 . 1 . . . . 107 SER N . 17664 1 90 . 1 1 11 11 TRP H H 1 8.387 0.020 . 1 . . . . 108 TRP H . 17664 1 91 . 1 1 11 11 TRP HA H 1 4.555 0.020 . 1 . . . . 108 TRP HA . 17664 1 92 . 1 1 11 11 TRP HB2 H 1 3.340 0.020 . 2 . . . . 108 TRP HB2 . 17664 1 93 . 1 1 11 11 TRP HD1 H 1 7.289 0.020 . 1 . . . . 108 TRP HD1 . 17664 1 94 . 1 1 11 11 TRP HE1 H 1 10.172 0.020 . 1 . . . . 108 TRP HE1 . 17664 1 95 . 1 1 11 11 TRP HE3 H 1 7.623 0.020 . 1 . . . . 108 TRP HE3 . 17664 1 96 . 1 1 11 11 TRP HZ2 H 1 7.521 0.020 . 1 . . . . 108 TRP HZ2 . 17664 1 97 . 1 1 11 11 TRP HZ3 H 1 7.174 0.020 . 1 . . . . 108 TRP HZ3 . 17664 1 98 . 1 1 11 11 TRP HH2 H 1 7.259 0.020 . 1 . . . . 108 TRP HH2 . 17664 1 99 . 1 1 11 11 TRP C C 13 176.618 0.100 . 1 . . . . 108 TRP C . 17664 1 100 . 1 1 11 11 TRP CB C 13 29.150 0.100 . 1 . . . . 108 TRP CB . 17664 1 101 . 1 1 11 11 TRP CD1 C 13 125.956 0.100 . 1 . . . . 108 TRP CD1 . 17664 1 102 . 1 1 11 11 TRP CE3 C 13 121.549 0.100 . 1 . . . . 108 TRP CE3 . 17664 1 103 . 1 1 11 11 TRP CZ2 C 13 114.904 0.100 . 1 . . . . 108 TRP CZ2 . 17664 1 104 . 1 1 11 11 TRP CZ3 C 13 120.440 0.100 . 1 . . . . 108 TRP CZ3 . 17664 1 105 . 1 1 11 11 TRP CH2 C 13 124.790 0.100 . 1 . . . . 108 TRP CH2 . 17664 1 106 . 1 1 11 11 TRP N N 15 123.591 0.100 . 1 . . . . 108 TRP N . 17664 1 107 . 1 1 11 11 TRP NE1 N 15 129.357 0.100 . 1 . . . . 108 TRP NE1 . 17664 1 108 . 1 1 12 12 ALA H H 1 8.087 0.020 . 1 . . . . 109 ALA H . 17664 1 109 . 1 1 12 12 ALA HA H 1 4.078 0.020 . 1 . . . . 109 ALA HA . 17664 1 110 . 1 1 12 12 ALA HB1 H 1 1.302 0.020 . 1 . . . . 109 ALA HB . 17664 1 111 . 1 1 12 12 ALA HB2 H 1 1.302 0.020 . 1 . . . . 109 ALA HB . 17664 1 112 . 1 1 12 12 ALA HB3 H 1 1.302 0.020 . 1 . . . . 109 ALA HB . 17664 1 113 . 1 1 12 12 ALA C C 13 178.304 0.100 . 1 . . . . 109 ALA C . 17664 1 114 . 1 1 12 12 ALA CA C 13 53.640 0.100 . 1 . . . . 109 ALA CA . 17664 1 115 . 1 1 12 12 ALA CB C 13 18.728 0.100 . 1 . . . . 109 ALA CB . 17664 1 116 . 1 1 12 12 ALA N N 15 122.908 0.100 . 1 . . . . 109 ALA N . 17664 1 117 . 1 1 13 13 ASP H H 1 7.978 0.020 . 1 . . . . 110 ASP H . 17664 1 118 . 1 1 13 13 ASP HA H 1 4.507 0.020 . 1 . . . . 110 ASP HA . 17664 1 119 . 1 1 13 13 ASP HB2 H 1 2.699 0.020 . 2 . . . . 110 ASP HB2 . 17664 1 120 . 1 1 13 13 ASP C C 13 176.818 0.100 . 1 . . . . 110 ASP C . 17664 1 121 . 1 1 13 13 ASP CA C 13 55.149 0.100 . 1 . . . . 110 ASP CA . 17664 1 122 . 1 1 13 13 ASP CB C 13 40.973 0.100 . 1 . . . . 110 ASP CB . 17664 1 123 . 1 1 13 13 ASP N N 15 118.118 0.100 . 1 . . . . 110 ASP N . 17664 1 124 . 1 1 14 14 ARG H H 1 7.984 0.020 . 1 . . . . 111 ARG H . 17664 1 125 . 1 1 14 14 ARG HA H 1 4.227 0.020 . 1 . . . . 111 ARG HA . 17664 1 126 . 1 1 14 14 ARG HB2 H 1 1.830 0.020 . 2 . . . . 111 ARG HB2 . 17664 1 127 . 1 1 14 14 ARG HG2 H 1 1.620 0.020 . 2 . . . . 111 ARG HG2 . 17664 1 128 . 1 1 14 14 ARG HD2 H 1 3.097 0.020 . 2 . . . . 111 ARG HD2 . 17664 1 129 . 1 1 14 14 ARG C C 13 177.381 0.100 . 1 . . . . 111 ARG C . 17664 1 130 . 1 1 14 14 ARG CA C 13 57.410 0.100 . 1 . . . . 111 ARG CA . 17664 1 131 . 1 1 14 14 ARG CB C 13 30.464 0.100 . 1 . . . . 111 ARG CB . 17664 1 132 . 1 1 14 14 ARG CG C 13 27.209 0.100 . 1 . . . . 111 ARG CG . 17664 1 133 . 1 1 14 14 ARG N N 15 120.478 0.100 . 1 . . . . 111 ARG N . 17664 1 134 . 1 1 15 15 VAL H H 1 8.017 0.020 . 1 . . . . 112 VAL H . 17664 1 135 . 1 1 15 15 VAL HA H 1 3.924 0.020 . 1 . . . . 112 VAL HA . 17664 1 136 . 1 1 15 15 VAL HB H 1 2.039 0.020 . 1 . . . . 112 VAL HB . 17664 1 137 . 1 1 15 15 VAL HG11 H 1 0.868 0.020 . 2 . . . . 112 VAL HG1 . 17664 1 138 . 1 1 15 15 VAL HG12 H 1 0.868 0.020 . 2 . . . . 112 VAL HG1 . 17664 1 139 . 1 1 15 15 VAL HG13 H 1 0.868 0.020 . 2 . . . . 112 VAL HG1 . 17664 1 140 . 1 1 15 15 VAL HG21 H 1 0.906 0.020 . 2 . . . . 112 VAL HG2 . 17664 1 141 . 1 1 15 15 VAL HG22 H 1 0.906 0.020 . 2 . . . . 112 VAL HG2 . 17664 1 142 . 1 1 15 15 VAL HG23 H 1 0.906 0.020 . 2 . . . . 112 VAL HG2 . 17664 1 143 . 1 1 15 15 VAL C C 13 177.033 0.100 . 1 . . . . 112 VAL C . 17664 1 144 . 1 1 15 15 VAL CA C 13 63.951 0.100 . 1 . . . . 112 VAL CA . 17664 1 145 . 1 1 15 15 VAL CB C 13 32.270 0.100 . 1 . . . . 112 VAL CB . 17664 1 146 . 1 1 15 15 VAL CG1 C 13 21.091 0.100 . 1 . . . . 112 VAL CG1 . 17664 1 147 . 1 1 15 15 VAL CG2 C 13 21.044 0.100 . 1 . . . . 112 VAL CG2 . 17664 1 148 . 1 1 15 15 VAL N N 15 120.220 0.100 . 1 . . . . 112 VAL N . 17664 1 149 . 1 1 16 16 ARG H H 1 8.095 0.020 . 1 . . . . 113 ARG H . 17664 1 150 . 1 1 16 16 ARG HA H 1 4.243 0.020 . 1 . . . . 113 ARG HA . 17664 1 151 . 1 1 16 16 ARG HB2 H 1 1.852 0.020 . 2 . . . . 113 ARG HB2 . 17664 1 152 . 1 1 16 16 ARG HB3 H 1 1.922 0.020 . 2 . . . . 113 ARG HB3 . 17664 1 153 . 1 1 16 16 ARG HG2 H 1 1.649 0.020 . 2 . . . . 113 ARG HG2 . 17664 1 154 . 1 1 16 16 ARG C C 13 177.191 0.100 . 1 . . . . 113 ARG C . 17664 1 155 . 1 1 16 16 ARG CA C 13 57.457 0.100 . 1 . . . . 113 ARG CA . 17664 1 156 . 1 1 16 16 ARG CB C 13 30.574 0.100 . 1 . . . . 113 ARG CB . 17664 1 157 . 1 1 16 16 ARG CG C 13 26.943 0.100 . 1 . . . . 113 ARG CG . 17664 1 158 . 1 1 16 16 ARG N N 15 123.140 0.100 . 1 . . . . 113 ARG N . 17664 1 159 . 1 1 17 17 GLU H H 1 8.300 0.020 . 1 . . . . 114 GLU H . 17664 1 160 . 1 1 17 17 GLU HA H 1 4.206 0.020 . 1 . . . . 114 GLU HA . 17664 1 161 . 1 1 17 17 GLU HB2 H 1 2.011 0.020 . 2 . . . . 114 GLU HB2 . 17664 1 162 . 1 1 17 17 GLU HB3 H 1 2.070 0.020 . 2 . . . . 114 GLU HB3 . 17664 1 163 . 1 1 17 17 GLU HG2 H 1 2.293 0.020 . 2 . . . . 114 GLU HG2 . 17664 1 164 . 1 1 17 17 GLU C C 13 176.968 0.100 . 1 . . . . 114 GLU C . 17664 1 165 . 1 1 17 17 GLU CA C 13 57.535 0.100 . 1 . . . . 114 GLU CA . 17664 1 166 . 1 1 17 17 GLU CB C 13 30.245 0.100 . 1 . . . . 114 GLU CB . 17664 1 167 . 1 1 17 17 GLU CG C 13 36.223 0.100 . 1 . . . . 114 GLU CG . 17664 1 168 . 1 1 17 17 GLU N N 15 121.128 0.100 . 1 . . . . 114 GLU N . 17664 1 169 . 1 1 18 18 ALA H H 1 8.173 0.020 . 1 . . . . 115 ALA H . 17664 1 170 . 1 1 18 18 ALA HA H 1 4.263 0.020 . 1 . . . . 115 ALA HA . 17664 1 171 . 1 1 18 18 ALA HB1 H 1 1.432 0.020 . 1 . . . . 115 ALA HB . 17664 1 172 . 1 1 18 18 ALA HB2 H 1 1.432 0.020 . 1 . . . . 115 ALA HB . 17664 1 173 . 1 1 18 18 ALA HB3 H 1 1.432 0.020 . 1 . . . . 115 ALA HB . 17664 1 174 . 1 1 18 18 ALA C C 13 178.285 0.100 . 1 . . . . 115 ALA C . 17664 1 175 . 1 1 18 18 ALA CA C 13 53.029 0.100 . 1 . . . . 115 ALA CA . 17664 1 176 . 1 1 18 18 ALA CB C 13 18.775 0.100 . 1 . . . . 115 ALA CB . 17664 1 177 . 1 1 18 18 ALA N N 15 123.879 0.100 . 1 . . . . 115 ALA N . 17664 1 178 . 1 1 19 19 ALA H H 1 8.081 0.020 . 1 . . . . 116 ALA H . 17664 1 179 . 1 1 19 19 ALA HA H 1 4.271 0.020 . 1 . . . . 116 ALA HA . 17664 1 180 . 1 1 19 19 ALA HB1 H 1 1.434 0.020 . 1 . . . . 116 ALA HB . 17664 1 181 . 1 1 19 19 ALA HB2 H 1 1.434 0.020 . 1 . . . . 116 ALA HB . 17664 1 182 . 1 1 19 19 ALA HB3 H 1 1.434 0.020 . 1 . . . . 116 ALA HB . 17664 1 183 . 1 1 19 19 ALA C C 13 178.004 0.100 . 1 . . . . 116 ALA C . 17664 1 184 . 1 1 19 19 ALA CA C 13 53.248 0.100 . 1 . . . . 116 ALA CA . 17664 1 185 . 1 1 19 19 ALA CB C 13 18.978 0.100 . 1 . . . . 116 ALA CB . 17664 1 186 . 1 1 19 19 ALA N N 15 121.929 0.100 . 1 . . . . 116 ALA N . 17664 1 187 . 1 1 20 20 ALA H H 1 8.015 0.020 . 1 . . . . 117 ALA H . 17664 1 188 . 1 1 20 20 ALA HA H 1 4.289 0.020 . 1 . . . . 117 ALA HA . 17664 1 189 . 1 1 20 20 ALA HB1 H 1 1.442 0.020 . 1 . . . . 117 ALA HB . 17664 1 190 . 1 1 20 20 ALA HB2 H 1 1.442 0.020 . 1 . . . . 117 ALA HB . 17664 1 191 . 1 1 20 20 ALA HB3 H 1 1.442 0.020 . 1 . . . . 117 ALA HB . 17664 1 192 . 1 1 20 20 ALA C C 13 177.866 0.100 . 1 . . . . 117 ALA C . 17664 1 193 . 1 1 20 20 ALA CA C 13 52.794 0.100 . 1 . . . . 117 ALA CA . 17664 1 194 . 1 1 20 20 ALA CB C 13 18.869 0.100 . 1 . . . . 117 ALA CB . 17664 1 195 . 1 1 20 20 ALA N N 15 121.880 0.100 . 1 . . . . 117 ALA N . 17664 1 196 . 1 1 21 21 GLN H H 1 8.092 0.020 . 1 . . . . 118 GLN H . 17664 1 197 . 1 1 21 21 GLN HA H 1 4.329 0.020 . 1 . . . . 118 GLN HA . 17664 1 198 . 1 1 21 21 GLN HB2 H 1 2.025 0.020 . 2 . . . . 118 GLN HB2 . 17664 1 199 . 1 1 21 21 GLN HB3 H 1 2.142 0.020 . 2 . . . . 118 GLN HB3 . 17664 1 200 . 1 1 21 21 GLN HG2 H 1 2.418 0.020 . 2 . . . . 118 GLN HG2 . 17664 1 201 . 1 1 21 21 GLN HE21 H 1 7.561 0.020 . 2 . . . . 118 GLN HE21 . 17664 1 202 . 1 1 21 21 GLN HE22 H 1 6.879 0.020 . 2 . . . . 118 GLN HE22 . 17664 1 203 . 1 1 21 21 GLN C C 13 175.803 0.100 . 1 . . . . 118 GLN C . 17664 1 204 . 1 1 21 21 GLN CA C 13 55.865 0.100 . 1 . . . . 118 GLN CA . 17664 1 205 . 1 1 21 21 GLN CB C 13 29.253 0.100 . 1 . . . . 118 GLN CB . 17664 1 206 . 1 1 21 21 GLN CG C 13 33.785 0.100 . 1 . . . . 118 GLN CG . 17664 1 207 . 1 1 21 21 GLN N N 15 118.435 0.100 . 1 . . . . 118 GLN N . 17664 1 208 . 1 1 21 21 GLN NE2 N 15 112.388 0.100 . 1 . . . . 118 GLN NE2 . 17664 1 209 . 1 1 22 22 ARG H H 1 8.216 0.020 . 1 . . . . 119 ARG H . 17664 1 210 . 1 1 22 22 ARG HA H 1 4.377 0.020 . 1 . . . . 119 ARG HA . 17664 1 211 . 1 1 22 22 ARG HB2 H 1 1.808 0.020 . 2 . . . . 119 ARG HB2 . 17664 1 212 . 1 1 22 22 ARG HB3 H 1 1.925 0.020 . 2 . . . . 119 ARG HB3 . 17664 1 213 . 1 1 22 22 ARG HG2 H 1 1.678 0.020 . 2 . . . . 119 ARG HG2 . 17664 1 214 . 1 1 22 22 ARG HD2 H 1 3.216 0.020 . 2 . . . . 119 ARG HD2 . 17664 1 215 . 1 1 22 22 ARG C C 13 175.266 0.100 . 1 . . . . 119 ARG C . 17664 1 216 . 1 1 22 22 ARG CA C 13 56.523 0.100 . 1 . . . . 119 ARG CA . 17664 1 217 . 1 1 22 22 ARG CB C 13 30.769 0.100 . 1 . . . . 119 ARG CB . 17664 1 218 . 1 1 22 22 ARG CG C 13 27.178 0.100 . 1 . . . . 119 ARG CG . 17664 1 219 . 1 1 22 22 ARG N N 15 122.481 0.100 . 1 . . . . 119 ARG N . 17664 1 220 . 1 1 23 23 ARG H H 1 8.011 0.020 . 1 . . . . 120 ARG H . 17664 1 221 . 1 1 23 23 ARG HA H 1 4.218 0.020 . 1 . . . . 120 ARG HA . 17664 1 222 . 1 1 23 23 ARG HB2 H 1 1.735 0.020 . 2 . . . . 120 ARG HB2 . 17664 1 223 . 1 1 23 23 ARG HB3 H 1 1.874 0.020 . 2 . . . . 120 ARG HB3 . 17664 1 224 . 1 1 23 23 ARG HG2 H 1 1.623 0.020 . 2 . . . . 120 ARG HG2 . 17664 1 225 . 1 1 23 23 ARG HD2 H 1 3.205 0.020 . 2 . . . . 120 ARG HD2 . 17664 1 226 . 1 1 23 23 ARG CA C 13 57.191 0.100 . 1 . . . . 120 ARG CA . 17664 1 227 . 1 1 23 23 ARG CB C 13 31.613 0.100 . 1 . . . . 120 ARG CB . 17664 1 228 . 1 1 23 23 ARG N N 15 127.811 0.100 . 1 . . . . 120 ARG N . 17664 1 stop_ save_