################################### # 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 17690 _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 HNCA' . . . 17690 1 2 '3D HNCACB' . . . 17690 1 4 '3D NOESY' . . . 17690 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 ALA H H 1 8.637 0.020 . 1 . . . A 2 ALA H . 17690 1 2 . 1 1 2 2 ALA HA H 1 4.329 0.020 . 1 . . . A 2 ALA HA . 17690 1 3 . 1 1 2 2 ALA HB1 H 1 1.363 0.020 . 1 . . . A 2 ALA HB1 . 17690 1 4 . 1 1 2 2 ALA HB2 H 1 1.363 0.020 . 1 . . . A 2 ALA HB2 . 17690 1 5 . 1 1 2 2 ALA HB3 H 1 1.363 0.020 . 1 . . . A 2 ALA HB3 . 17690 1 6 . 1 1 2 2 ALA CA C 13 52.379 0.3 . 1 . . . A 2 ALA CA . 17690 1 7 . 1 1 2 2 ALA CB C 13 19.051 0.3 . 1 . . . A 2 ALA CB . 17690 1 8 . 1 1 2 2 ALA N N 15 127.360 0.3 . 1 . . . A 2 ALA N . 17690 1 9 . 1 1 3 3 GLU H H 1 8.421 0.020 . 1 . . . A 3 GLU H . 17690 1 10 . 1 1 3 3 GLU HA H 1 4.217 0.020 . 1 . . . A 3 GLU HA . 17690 1 11 . 1 1 3 3 GLU HB2 H 1 1.950 0.020 . 1 . . . A 3 GLU HB2 . 17690 1 12 . 1 1 3 3 GLU HB3 H 1 1.950 0.020 . 1 . . . A 3 GLU HB3 . 17690 1 13 . 1 1 3 3 GLU CA C 13 56.479 0.3 . 1 . . . A 3 GLU CA . 17690 1 14 . 1 1 3 3 GLU CB C 13 30.019 0.3 . 1 . . . A 3 GLU CB . 17690 1 15 . 1 1 3 3 GLU CG C 13 35.609 0.3 . 1 . . . A 3 GLU CG . 17690 1 16 . 1 1 3 3 GLU N N 15 121.660 0.3 . 1 . . . A 3 GLU N . 17690 1 17 . 1 1 4 4 ALA H H 1 8.306 0.020 . 1 . . . A 4 ALA H . 17690 1 18 . 1 1 4 4 ALA HA H 1 4.262 0.020 . 1 . . . A 4 ALA HA . 17690 1 19 . 1 1 4 4 ALA HB1 H 1 1.301 0.020 . 1 . . . A 4 ALA HB1 . 17690 1 20 . 1 1 4 4 ALA HB2 H 1 1.301 0.020 . 1 . . . A 4 ALA HB2 . 17690 1 21 . 1 1 4 4 ALA HB3 H 1 1.301 0.020 . 1 . . . A 4 ALA HB3 . 17690 1 22 . 1 1 4 4 ALA CA C 13 52.220 0.3 . 1 . . . A 4 ALA CA . 17690 1 23 . 1 1 4 4 ALA CB C 13 19.104 0.3 . 1 . . . A 4 ALA CB . 17690 1 24 . 1 1 4 4 ALA N N 15 125.777 0.3 . 1 . . . A 4 ALA N . 17690 1 25 . 1 1 5 5 HIS H H 1 8.431 0.020 . 1 . . . A 5 HIS H . 17690 1 26 . 1 1 5 5 HIS HA H 1 4.706 0.020 . 1 . . . A 5 HIS HA . 17690 1 27 . 1 1 5 5 HIS HB2 H 1 3.162 0.020 . 1 . . . A 5 HIS HB2 . 17690 1 28 . 1 1 5 5 HIS HB3 H 1 3.162 0.020 . 1 . . . A 5 HIS HB3 . 17690 1 29 . 1 1 5 5 HIS CA C 13 54.669 0.3 . 1 . . . A 5 HIS CA . 17690 1 30 . 1 1 5 5 HIS CB C 13 28.847 0.3 . 1 . . . A 5 HIS CB . 17690 1 31 . 1 1 5 5 HIS N N 15 118.168 0.3 . 1 . . . A 5 HIS N . 17690 1 32 . 1 1 6 6 GLN H H 1 8.337 0.020 . 1 . . . A 6 GLN H . 17690 1 33 . 1 1 6 6 GLN HA H 1 4.339 0.020 . 1 . . . A 6 GLN HA . 17690 1 34 . 1 1 6 6 GLN HB2 H 1 1.936 0.020 . 1 . . . A 6 GLN HB2 . 17690 1 35 . 1 1 6 6 GLN HB3 H 1 1.936 0.020 . 1 . . . A 6 GLN HB3 . 17690 1 36 . 1 1 6 6 GLN CA C 13 55.734 0.3 . 1 . . . A 6 GLN CA . 17690 1 37 . 1 1 6 6 GLN CB C 13 29.593 0.3 . 1 . . . A 6 GLN CB . 17690 1 38 . 1 1 6 6 GLN CG C 13 33.639 0.3 . 1 . . . A 6 GLN CG . 17690 1 39 . 1 1 6 6 GLN N N 15 122.323 0.3 . 1 . . . A 6 GLN N . 17690 1 40 . 1 1 7 7 ALA H H 1 8.374 0.020 . 1 . . . A 7 ALA H . 17690 1 41 . 1 1 7 7 ALA HA H 1 4.349 0.020 . 1 . . . A 7 ALA HA . 17690 1 42 . 1 1 7 7 ALA HB1 H 1 1.368 0.020 . 1 . . . A 7 ALA HB1 . 17690 1 43 . 1 1 7 7 ALA HB2 H 1 1.368 0.020 . 1 . . . A 7 ALA HB2 . 17690 1 44 . 1 1 7 7 ALA HB3 H 1 1.368 0.020 . 1 . . . A 7 ALA HB3 . 17690 1 45 . 1 1 7 7 ALA CA C 13 52.060 0.3 . 1 . . . A 7 ALA CA . 17690 1 46 . 1 1 7 7 ALA CB C 13 19.264 0.3 . 1 . . . A 7 ALA CB . 17690 1 47 . 1 1 7 7 ALA N N 15 126.205 0.3 . 1 . . . A 7 ALA N . 17690 1 48 . 1 1 8 8 VAL H H 1 8.200 0.020 . 1 . . . A 8 VAL H . 17690 1 49 . 1 1 8 8 VAL HA H 1 3.965 0.020 . 1 . . . A 8 VAL HA . 17690 1 50 . 1 1 8 8 VAL HB H 1 2.047 0.020 . 1 . . . A 8 VAL HB . 17690 1 51 . 1 1 8 8 VAL CA C 13 62.176 0.3 . 1 . . . A 8 VAL CA . 17690 1 52 . 1 1 8 8 VAL CB C 13 32.308 0.3 . 1 . . . A 8 VAL CB . 17690 1 53 . 1 1 8 8 VAL CG1 C 13 20.914 0.3 . 1 . . . A 8 VAL CG1 . 17690 1 54 . 1 1 8 8 VAL N N 15 121.228 0.3 . 1 . . . A 8 VAL N . 17690 1 55 . 1 1 9 9 ALA H H 1 8.324 0.020 . 1 . . . A 9 ALA H . 17690 1 56 . 1 1 9 9 ALA HA H 1 4.412 0.020 . 1 . . . A 9 ALA HA . 17690 1 57 . 1 1 9 9 ALA HB1 H 1 1.496 0.020 . 1 . . . A 9 ALA HB1 . 17690 1 58 . 1 1 9 9 ALA HB2 H 1 1.496 0.020 . 1 . . . A 9 ALA HB2 . 17690 1 59 . 1 1 9 9 ALA HB3 H 1 1.496 0.020 . 1 . . . A 9 ALA HB3 . 17690 1 60 . 1 1 9 9 ALA CA C 13 53.338 0.3 . 1 . . . A 9 ALA CA . 17690 1 61 . 1 1 9 9 ALA CB C 13 20.225 0.3 . 1 . . . A 9 ALA CB . 17690 1 62 . 1 1 9 9 ALA N N 15 128.767 0.3 . 1 . . . A 9 ALA N . 17690 1 63 . 1 1 10 10 PHE H H 1 7.578 0.020 . 1 . . . A 10 PHE H . 17690 1 64 . 1 1 10 10 PHE HA H 1 5.385 0.020 . 1 . . . A 10 PHE HA . 17690 1 65 . 1 1 10 10 PHE HB2 H 1 3.002 0.020 . 1 . . . A 10 PHE HB2 . 17690 1 66 . 1 1 10 10 PHE HB3 H 1 3.002 0.020 . 1 . . . A 10 PHE HB3 . 17690 1 67 . 1 1 10 10 PHE CA C 13 55.893 0.3 . 1 . . . A 10 PHE CA . 17690 1 68 . 1 1 10 10 PHE CB C 13 41.944 0.3 . 1 . . . A 10 PHE CB . 17690 1 69 . 1 1 10 10 PHE N N 15 115.148 0.3 . 1 . . . A 10 PHE N . 17690 1 70 . 1 1 11 11 GLN H H 1 8.653 0.020 . 1 . . . A 11 GLN H . 17690 1 71 . 1 1 11 11 GLN HA H 1 4.454 0.020 . 1 . . . A 11 GLN HA . 17690 1 72 . 1 1 11 11 GLN HB2 H 1 1.877 0.020 . 1 . . . A 11 GLN HB2 . 17690 1 73 . 1 1 11 11 GLN HB3 H 1 1.877 0.020 . 1 . . . A 11 GLN HB3 . 17690 1 74 . 1 1 11 11 GLN CA C 13 55.308 0.3 . 1 . . . A 11 GLN CA . 17690 1 75 . 1 1 11 11 GLN CB C 13 31.771 0.3 . 1 . . . A 11 GLN CB . 17690 1 76 . 1 1 11 11 GLN CG C 13 33.799 0.3 . 1 . . . A 11 GLN CG . 17690 1 77 . 1 1 11 11 GLN N N 15 123.516 0.3 . 1 . . . A 11 GLN N . 17690 1 78 . 1 1 12 12 PHE H H 1 8.769 0.020 . 1 . . . A 12 PHE H . 17690 1 79 . 1 1 12 12 PHE HA H 1 5.581 0.020 . 1 . . . A 12 PHE HA . 17690 1 80 . 1 1 12 12 PHE HB2 H 1 2.993 0.020 . 1 . . . A 12 PHE HB2 . 17690 1 81 . 1 1 12 12 PHE HB3 H 1 2.993 0.020 . 1 . . . A 12 PHE HB3 . 17690 1 82 . 1 1 12 12 PHE HD1 H 1 7.211 0.020 . 1 . . . A 12 PHE HD1 . 17690 1 83 . 1 1 12 12 PHE HD2 H 1 7.211 0.020 . 1 . . . A 12 PHE HD2 . 17690 1 84 . 1 1 12 12 PHE CA C 13 56.319 0.3 . 1 . . . A 12 PHE CA . 17690 1 85 . 1 1 12 12 PHE CB C 13 42.317 0.3 . 1 . . . A 12 PHE CB . 17690 1 86 . 1 1 12 12 PHE N N 15 126.845 0.3 . 1 . . . A 12 PHE N . 17690 1 87 . 1 1 13 13 THR H H 1 8.724 0.020 . 1 . . . A 13 THR H . 17690 1 88 . 1 1 13 13 THR HA H 1 4.492 0.020 . 1 . . . A 13 THR HA . 17690 1 89 . 1 1 13 13 THR HB H 1 3.902 0.020 . 1 . . . A 13 THR HB . 17690 1 90 . 1 1 13 13 THR HG21 H 1 1.169 0.020 . 1 . . . A 13 THR HG21 . 17690 1 91 . 1 1 13 13 THR HG22 H 1 1.169 0.020 . 1 . . . A 13 THR HG22 . 17690 1 92 . 1 1 13 13 THR HG23 H 1 1.169 0.020 . 1 . . . A 13 THR HG23 . 17690 1 93 . 1 1 13 13 THR CA C 13 61.111 0.3 . 1 . . . A 13 THR CA . 17690 1 94 . 1 1 13 13 THR CB C 13 71.757 0.3 . 1 . . . A 13 THR CB . 17690 1 95 . 1 1 13 13 THR CG2 C 13 21.718 0.3 . 1 . . . A 13 THR CG2 . 17690 1 96 . 1 1 13 13 THR N N 15 122.078 0.3 . 1 . . . A 13 THR N . 17690 1 97 . 1 1 14 14 VAL H H 1 8.573 0.020 . 1 . . . A 14 VAL H . 17690 1 98 . 1 1 14 14 VAL HA H 1 4.492 0.020 . 1 . . . A 14 VAL HA . 17690 1 99 . 1 1 14 14 VAL HB H 1 2.047 0.020 . 1 . . . A 14 VAL HB . 17690 1 100 . 1 1 14 14 VAL HG11 H 1 1.102 0.020 . 1 . . . A 14 VAL HG11 . 17690 1 101 . 1 1 14 14 VAL HG12 H 1 1.102 0.020 . 1 . . . A 14 VAL HG12 . 17690 1 102 . 1 1 14 14 VAL HG13 H 1 1.102 0.020 . 1 . . . A 14 VAL HG13 . 17690 1 103 . 1 1 14 14 VAL HG21 H 1 1.102 0.020 . 1 . . . A 14 VAL HG21 . 17690 1 104 . 1 1 14 14 VAL HG22 H 1 1.102 0.020 . 1 . . . A 14 VAL HG22 . 17690 1 105 . 1 1 14 14 VAL HG23 H 1 1.102 0.020 . 1 . . . A 14 VAL HG23 . 17690 1 106 . 1 1 14 14 VAL CA C 13 60.898 0.3 . 1 . . . A 14 VAL CA . 17690 1 107 . 1 1 14 14 VAL CB C 13 32.521 0.3 . 1 . . . A 14 VAL CB . 17690 1 108 . 1 1 14 14 VAL CG1 C 13 21.500 0.3 . 1 . . . A 14 VAL CG1 . 17690 1 109 . 1 1 14 14 VAL N N 15 125.702 0.3 . 1 . . . A 14 VAL N . 17690 1 110 . 1 1 15 15 THR H H 1 8.888 0.020 . 1 . . . A 15 THR H . 17690 1 111 . 1 1 15 15 THR CA C 13 58.895 0.3 . 1 . . . A 15 THR CA . 17690 1 112 . 1 1 15 15 THR CB C 13 68.453 0.3 . 1 . . . A 15 THR CB . 17690 1 113 . 1 1 15 15 THR N N 15 121.390 0.3 . 1 . . . A 15 THR N . 17690 1 114 . 1 1 17 17 ASP H H 1 7.742 0.020 . 1 . . . A 17 ASP H . 17690 1 115 . 1 1 17 17 ASP HA H 1 4.778 0.020 . 1 . . . A 17 ASP HA . 17690 1 116 . 1 1 17 17 ASP HB2 H 1 2.403 0.020 . 2 . . . A 17 ASP HB2 . 17690 1 117 . 1 1 17 17 ASP HB3 H 1 2.613 0.020 . 2 . . . A 17 ASP HB3 . 17690 1 118 . 1 1 17 17 ASP CA C 13 54.190 0.3 . 1 . . . A 17 ASP CA . 17690 1 119 . 1 1 17 17 ASP CB C 13 41.727 0.3 . 1 . . . A 17 ASP CB . 17690 1 120 . 1 1 17 17 ASP N N 15 111.883 0.3 . 1 . . . A 17 ASP N . 17690 1 121 . 1 1 18 18 GLY H H 1 7.461 0.020 . 1 . . . A 18 GLY H . 17690 1 122 . 1 1 18 18 GLY HA2 H 1 4.510 0.020 . 2 . . . A 18 GLY HA2 . 17690 1 123 . 1 1 18 18 GLY HA3 H 1 2.777 0.020 . 2 . . . A 18 GLY HA3 . 17690 1 124 . 1 1 18 18 GLY CA C 13 45.724 0.3 . 1 . . . A 18 GLY CA . 17690 1 125 . 1 1 18 18 GLY N N 15 110.771 0.3 . 1 . . . A 18 GLY N . 17690 1 126 . 1 1 19 19 ILE H H 1 8.631 0.020 . 1 . . . A 19 ILE H . 17690 1 127 . 1 1 19 19 ILE HA H 1 5.188 0.020 . 1 . . . A 19 ILE HA . 17690 1 128 . 1 1 19 19 ILE HB H 1 1.806 0.020 . 1 . . . A 19 ILE HB . 17690 1 129 . 1 1 19 19 ILE HG21 H 1 1.029 0.020 . 1 . . . A 19 ILE HG21 . 17690 1 130 . 1 1 19 19 ILE HG22 H 1 1.029 0.020 . 1 . . . A 19 ILE HG22 . 17690 1 131 . 1 1 19 19 ILE HG23 H 1 1.029 0.020 . 1 . . . A 19 ILE HG23 . 17690 1 132 . 1 1 19 19 ILE HD11 H 1 1.007 0.020 . 1 . . . A 19 ILE HD11 . 17690 1 133 . 1 1 19 19 ILE HD12 H 1 1.007 0.020 . 1 . . . A 19 ILE HD12 . 17690 1 134 . 1 1 19 19 ILE HD13 H 1 1.007 0.020 . 1 . . . A 19 ILE HD13 . 17690 1 135 . 1 1 19 19 ILE CA C 13 57.857 0.3 . 1 . . . A 19 ILE CA . 17690 1 136 . 1 1 19 19 ILE CB C 13 42.211 0.3 . 1 . . . A 19 ILE CB . 17690 1 137 . 1 1 19 19 ILE CG2 C 13 19.625 0.3 . 1 . . . A 19 ILE CG2 . 17690 1 138 . 1 1 19 19 ILE CD1 C 13 14.829 0.3 . 1 . . . A 19 ILE CD1 . 17690 1 139 . 1 1 19 19 ILE N N 15 115.499 0.3 . 1 . . . A 19 ILE N . 17690 1 140 . 1 1 20 20 ASP H H 1 8.694 0.020 . 1 . . . A 20 ASP H . 17690 1 141 . 1 1 20 20 ASP HA H 1 5.447 0.020 . 1 . . . A 20 ASP HA . 17690 1 142 . 1 1 20 20 ASP HB2 H 1 2.341 0.020 . 2 . . . A 20 ASP HB2 . 17690 1 143 . 1 1 20 20 ASP HB3 H 1 2.554 0.020 . 2 . . . A 20 ASP HB3 . 17690 1 144 . 1 1 20 20 ASP CA C 13 53.072 0.3 . 1 . . . A 20 ASP CA . 17690 1 145 . 1 1 20 20 ASP CB C 13 43.222 0.3 . 1 . . . A 20 ASP CB . 17690 1 146 . 1 1 20 20 ASP N N 15 123.215 0.3 . 1 . . . A 20 ASP N . 17690 1 147 . 1 1 21 21 LEU H H 1 9.421 0.020 . 1 . . . A 21 LEU H . 17690 1 148 . 1 1 21 21 LEU HA H 1 5.269 0.020 . 1 . . . A 21 LEU HA . 17690 1 149 . 1 1 21 21 LEU HB2 H 1 1.514 0.020 . 2 . . . A 21 LEU HB2 . 17690 1 150 . 1 1 21 21 LEU HB3 H 1 1.879 0.020 . 2 . . . A 21 LEU HB3 . 17690 1 151 . 1 1 21 21 LEU HD11 H 1 0.970 0.020 . 1 . . . A 21 LEU HD11 . 17690 1 152 . 1 1 21 21 LEU HD12 H 1 0.970 0.020 . 1 . . . A 21 LEU HD12 . 17690 1 153 . 1 1 21 21 LEU HD13 H 1 0.970 0.020 . 1 . . . A 21 LEU HD13 . 17690 1 154 . 1 1 21 21 LEU HD21 H 1 0.975 0.020 . 1 . . . A 21 LEU HD21 . 17690 1 155 . 1 1 21 21 LEU HD22 H 1 0.975 0.020 . 1 . . . A 21 LEU HD22 . 17690 1 156 . 1 1 21 21 LEU HD23 H 1 0.975 0.020 . 1 . . . A 21 LEU HD23 . 17690 1 157 . 1 1 21 21 LEU CA C 13 53.764 0.3 . 1 . . . A 21 LEU CA . 17690 1 158 . 1 1 21 21 LEU CB C 13 45.139 0.3 . 1 . . . A 21 LEU CB . 17690 1 159 . 1 1 21 21 LEU CG C 13 27.623 0.3 . 1 . . . A 21 LEU CG . 17690 1 160 . 1 1 21 21 LEU CD1 C 13 24.292 0.3 . 1 . . . A 21 LEU CD1 . 17690 1 161 . 1 1 21 21 LEU CD2 C 13 26.164 0.3 . 1 . . . A 21 LEU CD2 . 17690 1 162 . 1 1 21 21 LEU N N 15 129.031 0.3 . 1 . . . A 21 LEU N . 17690 1 163 . 1 1 22 22 ARG H H 1 8.862 0.020 . 1 . . . A 22 ARG H . 17690 1 164 . 1 1 22 22 ARG HA H 1 5.385 0.020 . 1 . . . A 22 ARG HA . 17690 1 165 . 1 1 22 22 ARG HB2 H 1 1.710 0.020 . 1 . . . A 22 ARG HB2 . 17690 1 166 . 1 1 22 22 ARG HD2 H 1 3.076 0.020 . 1 . . . A 22 ARG HD2 . 17690 1 167 . 1 1 22 22 ARG HD3 H 1 3.076 0.020 . 1 . . . A 22 ARG HD3 . 17690 1 168 . 1 1 22 22 ARG CA C 13 54.403 0.3 . 1 . . . A 22 ARG CA . 17690 1 169 . 1 1 22 22 ARG CB C 13 32.840 0.3 . 1 . . . A 22 ARG CB . 17690 1 170 . 1 1 22 22 ARG CD C 13 43.644 0.3 . 1 . . . A 22 ARG CD . 17690 1 171 . 1 1 22 22 ARG N N 15 124.860 0.3 . 1 . . . A 22 ARG N . 17690 1 172 . 1 1 23 23 LEU H H 1 8.149 0.020 . 1 . . . A 23 LEU H . 17690 1 173 . 1 1 23 23 LEU HA H 1 5.269 0.020 . 1 . . . A 23 LEU HA . 17690 1 174 . 1 1 23 23 LEU HB2 H 1 1.582 0.020 . 1 . . . A 23 LEU HB2 . 17690 1 175 . 1 1 23 23 LEU HB3 H 1 1.582 0.020 . 1 . . . A 23 LEU HB3 . 17690 1 176 . 1 1 23 23 LEU HD11 H 1 1.039 0.020 . 1 . . . A 23 LEU HD11 . 17690 1 177 . 1 1 23 23 LEU HD12 H 1 1.039 0.020 . 1 . . . A 23 LEU HD12 . 17690 1 178 . 1 1 23 23 LEU HD13 H 1 1.039 0.020 . 1 . . . A 23 LEU HD13 . 17690 1 179 . 1 1 23 23 LEU CA C 13 52.166 0.3 . 1 . . . A 23 LEU CA . 17690 1 180 . 1 1 23 23 LEU CB C 13 45.454 0.3 . 1 . . . A 23 LEU CB . 17690 1 181 . 1 1 23 23 LEU CD1 C 13 25.706 0.3 . 1 . . . A 23 LEU CD1 . 17690 1 182 . 1 1 23 23 LEU N N 15 122.825 0.3 . 1 . . . A 23 LEU N . 17690 1 183 . 1 1 24 24 SER H H 1 8.428 0.020 . 1 . . . A 24 SER H . 17690 1 184 . 1 1 24 24 SER HA H 1 4.189 0.020 . 1 . . . A 24 SER HA . 17690 1 185 . 1 1 24 24 SER HB2 H 1 4.572 0.020 . 2 . . . A 24 SER HB2 . 17690 1 186 . 1 1 24 24 SER CA C 13 57.331 0.3 . 1 . . . A 24 SER CA . 17690 1 187 . 1 1 24 24 SER CB C 13 64.678 0.3 . 1 . . . A 24 SER CB . 17690 1 188 . 1 1 24 24 SER N N 15 118.505 0.3 . 1 . . . A 24 SER N . 17690 1 189 . 1 1 25 25 HIS H H 1 8.280 0.020 . 1 . . . A 25 HIS H . 17690 1 190 . 1 1 25 25 HIS HA H 1 4.493 0.020 . 1 . . . A 25 HIS HA . 17690 1 191 . 1 1 25 25 HIS HB2 H 1 3.162 0.020 . 1 . . . A 25 HIS HB2 . 17690 1 192 . 1 1 25 25 HIS HB3 H 1 3.162 0.020 . 1 . . . A 25 HIS HB3 . 17690 1 193 . 1 1 25 25 HIS CA C 13 59.993 0.3 . 1 . . . A 25 HIS CA . 17690 1 194 . 1 1 25 25 HIS CB C 13 29.806 0.3 . 1 . . . A 25 HIS CB . 17690 1 195 . 1 1 25 25 HIS N N 15 120.283 0.3 . 1 . . . A 25 HIS N . 17690 1 196 . 1 1 26 26 GLU H H 1 8.605 0.020 . 1 . . . A 26 GLU H . 17690 1 197 . 1 1 26 26 GLU HA H 1 4.306 0.020 . 1 . . . A 26 GLU HA . 17690 1 198 . 1 1 26 26 GLU HB2 H 1 1.843 0.020 . 2 . . . A 26 GLU HB2 . 17690 1 199 . 1 1 26 26 GLU HB3 H 1 2.145 0.020 . 2 . . . A 26 GLU HB3 . 17690 1 200 . 1 1 26 26 GLU CA C 13 58.821 0.3 . 1 . . . A 26 GLU CA . 17690 1 201 . 1 1 26 26 GLU CB C 13 28.794 0.3 . 1 . . . A 26 GLU CB . 17690 1 202 . 1 1 26 26 GLU CG C 13 35.396 0.3 . 1 . . . A 26 GLU CG . 17690 1 203 . 1 1 26 26 GLU N N 15 120.235 0.3 . 1 . . . A 26 GLU N . 17690 1 204 . 1 1 27 27 ALA H H 1 7.939 0.020 . 1 . . . A 27 ALA H . 17690 1 205 . 1 1 27 27 ALA HA H 1 4.030 0.020 . 1 . . . A 27 ALA HA . 17690 1 206 . 1 1 27 27 ALA HB1 H 1 1.585 0.020 . 1 . . . A 27 ALA HB1 . 17690 1 207 . 1 1 27 27 ALA HB2 H 1 1.585 0.020 . 1 . . . A 27 ALA HB2 . 17690 1 208 . 1 1 27 27 ALA HB3 H 1 1.585 0.020 . 1 . . . A 27 ALA HB3 . 17690 1 209 . 1 1 27 27 ALA CA C 13 55.414 0.3 . 1 . . . A 27 ALA CA . 17690 1 210 . 1 1 27 27 ALA CB C 13 18.678 0.3 . 1 . . . A 27 ALA CB . 17690 1 211 . 1 1 27 27 ALA N N 15 123.290 0.3 . 1 . . . A 27 ALA N . 17690 1 212 . 1 1 28 28 LEU H H 1 8.051 0.020 . 1 . . . A 28 LEU H . 17690 1 213 . 1 1 28 28 LEU HA H 1 3.974 0.020 . 1 . . . A 28 LEU HA . 17690 1 214 . 1 1 28 28 LEU HB2 H 1 1.585 0.020 . 2 . . . A 28 LEU HB2 . 17690 1 215 . 1 1 28 28 LEU HB3 H 1 2.039 0.020 . 2 . . . A 28 LEU HB3 . 17690 1 216 . 1 1 28 28 LEU CA C 13 58.076 0.3 . 1 . . . A 28 LEU CA . 17690 1 217 . 1 1 28 28 LEU CB C 13 41.412 0.3 . 1 . . . A 28 LEU CB . 17690 1 218 . 1 1 28 28 LEU CG C 13 27.090 0.3 . 1 . . . A 28 LEU CG . 17690 1 219 . 1 1 28 28 LEU CD1 C 13 24.056 0.3 . 1 . . . A 28 LEU CD1 . 17690 1 220 . 1 1 28 28 LEU CD2 C 13 25.280 0.3 . 1 . . . A 28 LEU CD2 . 17690 1 221 . 1 1 28 28 LEU N N 15 116.982 0.3 . 1 . . . A 28 LEU N . 17690 1 222 . 1 1 29 29 ARG H H 1 8.185 0.020 . 1 . . . A 29 ARG H . 17690 1 223 . 1 1 29 29 ARG HA H 1 3.968 0.020 . 1 . . . A 29 ARG HA . 17690 1 224 . 1 1 29 29 ARG HB2 H 1 1.932 0.020 . 2 . . . A 29 ARG HB2 . 17690 1 225 . 1 1 29 29 ARG HB3 H 1 2.110 0.020 . 2 . . . A 29 ARG HB3 . 17690 1 226 . 1 1 29 29 ARG CA C 13 59.939 0.3 . 1 . . . A 29 ARG CA . 17690 1 227 . 1 1 29 29 ARG CB C 13 30.231 0.3 . 1 . . . A 29 ARG CB . 17690 1 228 . 1 1 29 29 ARG CG C 13 27.090 0.3 . 1 . . . A 29 ARG CG . 17690 1 229 . 1 1 29 29 ARG CD C 13 43.169 0.3 . 1 . . . A 29 ARG CD . 17690 1 230 . 1 1 29 29 ARG N N 15 119.663 0.3 . 1 . . . A 29 ARG N . 17690 1 231 . 1 1 30 30 GLN H H 1 8.097 0.020 . 1 . . . A 30 GLN H . 17690 1 232 . 1 1 30 30 GLN HA H 1 4.039 0.020 . 1 . . . A 30 GLN HA . 17690 1 233 . 1 1 30 30 GLN HB2 H 1 2.190 0.020 . 1 . . . A 30 GLN HB2 . 17690 1 234 . 1 1 30 30 GLN HB3 H 1 2.190 0.020 . 1 . . . A 30 GLN HB3 . 17690 1 235 . 1 1 30 30 GLN CA C 13 58.875 0.3 . 1 . . . A 30 GLN CA . 17690 1 236 . 1 1 30 30 GLN CB C 13 28.049 0.3 . 1 . . . A 30 GLN CB . 17690 1 237 . 1 1 30 30 GLN CG C 13 33.586 0.3 . 1 . . . A 30 GLN CG . 17690 1 238 . 1 1 30 30 GLN N N 15 116.955 0.3 . 1 . . . A 30 GLN N . 17690 1 239 . 1 1 31 31 ILE H H 1 8.386 0.020 . 1 . . . A 31 ILE H . 17690 1 240 . 1 1 31 31 ILE HA H 1 3.675 0.020 . 1 . . . A 31 ILE HA . 17690 1 241 . 1 1 31 31 ILE HB H 1 2.021 0.020 . 1 . . . A 31 ILE HB . 17690 1 242 . 1 1 31 31 ILE CA C 13 65.204 0.3 . 1 . . . A 31 ILE CA . 17690 1 243 . 1 1 31 31 ILE CB C 13 37.042 0.3 . 1 . . . A 31 ILE CB . 17690 1 244 . 1 1 31 31 ILE CG1 C 13 29.060 0.3 . 1 . . . A 31 ILE CG1 . 17690 1 245 . 1 1 31 31 ILE CG2 C 13 17.347 0.3 . 1 . . . A 31 ILE CG2 . 17690 1 246 . 1 1 31 31 ILE CD1 C 13 13.780 0.3 . 1 . . . A 31 ILE CD1 . 17690 1 247 . 1 1 31 31 ILE N N 15 121.761 0.3 . 1 . . . A 31 ILE N . 17690 1 248 . 1 1 32 32 TYR H H 1 8.330 0.020 . 1 . . . A 32 TYR H . 17690 1 249 . 1 1 32 32 TYR HA H 1 4.128 0.020 . 1 . . . A 32 TYR HA . 17690 1 250 . 1 1 32 32 TYR HB2 H 1 3.257 0.020 . 2 . . . A 32 TYR HB2 . 17690 1 251 . 1 1 32 32 TYR HB3 H 1 3.035 0.020 . 2 . . . A 32 TYR HB3 . 17690 1 252 . 1 1 32 32 TYR CA C 13 60.971 0.3 . 1 . . . A 32 TYR CA . 17690 1 253 . 1 1 32 32 TYR CB C 13 38.217 0.3 . 1 . . . A 32 TYR CB . 17690 1 254 . 1 1 32 32 TYR N N 15 120.917 0.3 . 1 . . . A 32 TYR N . 17690 1 255 . 1 1 33 33 LEU H H 1 8.446 0.020 . 1 . . . A 33 LEU H . 17690 1 256 . 1 1 33 33 LEU HA H 1 3.853 0.020 . 1 . . . A 33 LEU HA . 17690 1 257 . 1 1 33 33 LEU HB2 H 1 1.470 0.020 . 2 . . . A 33 LEU HB2 . 17690 1 258 . 1 1 33 33 LEU HB3 H 1 1.879 0.020 . 2 . . . A 33 LEU HB3 . 17690 1 259 . 1 1 33 33 LEU CA C 13 57.597 0.3 . 1 . . . A 33 LEU CA . 17690 1 260 . 1 1 33 33 LEU CB C 13 41.731 0.3 . 1 . . . A 33 LEU CB . 17690 1 261 . 1 1 33 33 LEU CG C 13 27.037 0.3 . 1 . . . A 33 LEU CG . 17690 1 262 . 1 1 33 33 LEU CD1 C 13 22.618 0.3 . 1 . . . A 33 LEU CD1 . 17690 1 263 . 1 1 33 33 LEU CD2 C 13 25.333 0.3 . 1 . . . A 33 LEU CD2 . 17690 1 264 . 1 1 33 33 LEU N N 15 117.824 0.3 . 1 . . . A 33 LEU N . 17690 1 265 . 1 1 34 34 SER H H 1 8.002 0.020 . 1 . . . A 34 SER H . 17690 1 266 . 1 1 34 34 SER HA H 1 4.297 0.020 . 1 . . . A 34 SER HA . 17690 1 267 . 1 1 34 34 SER HB2 H 1 3.968 0.020 . 1 . . . A 34 SER HB2 . 17690 1 268 . 1 1 34 34 SER HB3 H 1 3.968 0.020 . 1 . . . A 34 SER HB3 . 17690 1 269 . 1 1 34 34 SER CA C 13 61.643 0.3 . 1 . . . A 34 SER CA . 17690 1 270 . 1 1 34 34 SER CB C 13 63.560 0.3 . 1 . . . A 34 SER CB . 17690 1 271 . 1 1 34 34 SER N N 15 114.939 0.3 . 1 . . . A 34 SER N . 17690 1 272 . 1 1 35 35 GLY H H 1 8.354 0.020 . 1 . . . A 35 GLY H . 17690 1 273 . 1 1 35 35 GLY HA2 H 1 3.728 0.020 . 1 . . . A 35 GLY HA2 . 17690 1 274 . 1 1 35 35 GLY HA3 H 1 3.728 0.020 . 1 . . . A 35 GLY HA3 . 17690 1 275 . 1 1 35 35 GLY CA C 13 46.683 0.3 . 1 . . . A 35 GLY CA . 17690 1 276 . 1 1 35 35 GLY N N 15 110.407 0.3 . 1 . . . A 35 GLY N . 17690 1 277 . 1 1 36 36 LEU H H 1 8.198 0.020 . 1 . . . A 36 LEU H . 17690 1 278 . 1 1 36 36 LEU HA H 1 4.013 0.020 . 1 . . . A 36 LEU HA . 17690 1 279 . 1 1 36 36 LEU HB2 H 1 1.434 0.020 . 1 . . . A 36 LEU HB2 . 17690 1 280 . 1 1 36 36 LEU HB3 H 1 1.434 0.020 . 1 . . . A 36 LEU HB3 . 17690 1 281 . 1 1 36 36 LEU CA C 13 57.118 0.3 . 1 . . . A 36 LEU CA . 17690 1 282 . 1 1 36 36 LEU CB C 13 41.785 0.3 . 1 . . . A 36 LEU CB . 17690 1 283 . 1 1 36 36 LEU CG C 13 26.611 0.3 . 1 . . . A 36 LEU CG . 17690 1 284 . 1 1 36 36 LEU CD1 C 13 24.162 0.3 . 1 . . . A 36 LEU CD1 . 17690 1 285 . 1 1 36 36 LEU N N 15 121.693 0.3 . 1 . . . A 36 LEU N . 17690 1 286 . 1 1 37 37 HIS H H 1 7.912 0.020 . 1 . . . A 37 HIS H . 17690 1 287 . 1 1 37 37 HIS HA H 1 4.564 0.020 . 1 . . . A 37 HIS HA . 17690 1 288 . 1 1 37 37 HIS HB2 H 1 3.266 0.020 . 1 . . . A 37 HIS HB2 . 17690 1 289 . 1 1 37 37 HIS HB3 H 1 3.266 0.020 . 1 . . . A 37 HIS HB3 . 17690 1 290 . 1 1 37 37 HIS CA C 13 56.339 0.3 . 1 . . . A 37 HIS CA . 17690 1 291 . 1 1 37 37 HIS CB C 13 28.900 0.3 . 1 . . . A 37 HIS CB . 17690 1 292 . 1 1 37 37 HIS N N 15 115.842 0.3 . 1 . . . A 37 HIS N . 17690 1 293 . 1 1 38 38 SER H H 1 7.871 0.020 . 1 . . . A 38 SER H . 17690 1 294 . 1 1 38 38 SER HA H 1 4.342 0.020 . 1 . . . A 38 SER HA . 17690 1 295 . 1 1 38 38 SER HB2 H 1 3.826 0.020 . 1 . . . A 38 SER HB2 . 17690 1 296 . 1 1 38 38 SER HB3 H 1 3.826 0.020 . 1 . . . A 38 SER HB3 . 17690 1 297 . 1 1 38 38 SER CA C 13 59.833 0.3 . 1 . . . A 38 SER CA . 17690 1 298 . 1 1 38 38 SER CB C 13 62.868 0.3 . 1 . . . A 38 SER CB . 17690 1 299 . 1 1 38 38 SER N N 15 114.737 0.3 . 1 . . . A 38 SER N . 17690 1 300 . 1 1 39 39 TRP H H 1 7.968 0.020 . 1 . . . A 39 TRP H . 17690 1 301 . 1 1 39 39 TRP HA H 1 4.492 0.020 . 1 . . . A 39 TRP HA . 17690 1 302 . 1 1 39 39 TRP HB2 H 1 3.292 0.020 . 1 . . . A 39 TRP HB2 . 17690 1 303 . 1 1 39 39 TRP HB3 H 1 3.292 0.020 . 1 . . . A 39 TRP HB3 . 17690 1 304 . 1 1 39 39 TRP CA C 13 57.916 0.3 . 1 . . . A 39 TRP CA . 17690 1 305 . 1 1 39 39 TRP CB C 13 29.220 0.3 . 1 . . . A 39 TRP CB . 17690 1 306 . 1 1 39 39 TRP N N 15 122.888 0.3 . 1 . . . A 39 TRP N . 17690 1 307 . 1 1 40 40 LYS H H 1 7.775 0.020 . 1 . . . A 40 LYS H . 17690 1 308 . 1 1 40 40 LYS HA H 1 4.270 0.020 . 1 . . . A 40 LYS HA . 17690 1 309 . 1 1 40 40 LYS HB2 H 1 1.661 0.020 . 1 . . . A 40 LYS HB2 . 17690 1 310 . 1 1 40 40 LYS HB3 H 1 1.661 0.020 . 1 . . . A 40 LYS HB3 . 17690 1 311 . 1 1 40 40 LYS CA C 13 56.213 0.3 . 1 . . . A 40 LYS CA . 17690 1 312 . 1 1 40 40 LYS CB C 13 32.570 0.3 . 1 . . . A 40 LYS CB . 17690 1 313 . 1 1 40 40 LYS CG C 13 24.482 0.3 . 1 . . . A 40 LYS CG . 17690 1 314 . 1 1 40 40 LYS CD C 13 28.954 0.3 . 1 . . . A 40 LYS CD . 17690 1 315 . 1 1 40 40 LYS CE C 13 41.944 0.3 . 1 . . . A 40 LYS CE . 17690 1 316 . 1 1 40 40 LYS N N 15 120.822 0.3 . 1 . . . A 40 LYS N . 17690 1 317 . 1 1 41 41 LYS H H 1 8.087 0.020 . 1 . . . A 41 LYS H . 17690 1 318 . 1 1 41 41 LYS HA H 1 4.199 0.020 . 1 . . . A 41 LYS HA . 17690 1 319 . 1 1 41 41 LYS HB2 H 1 1.807 0.020 . 1 . . . A 41 LYS HB2 . 17690 1 320 . 1 1 41 41 LYS HB3 H 1 1.807 0.020 . 1 . . . A 41 LYS HB3 . 17690 1 321 . 1 1 41 41 LYS CA C 13 56.905 0.3 . 1 . . . A 41 LYS CA . 17690 1 322 . 1 1 41 41 LYS CB C 13 32.197 0.3 . 1 . . . A 41 LYS CB . 17690 1 323 . 1 1 41 41 LYS CG C 13 24.482 0.3 . 1 . . . A 41 LYS CG . 17690 1 324 . 1 1 41 41 LYS CD C 13 28.900 0.3 . 1 . . . A 41 LYS CD . 17690 1 325 . 1 1 41 41 LYS CE C 13 41.998 0.3 . 1 . . . A 41 LYS CE . 17690 1 326 . 1 1 41 41 LYS N N 15 123.403 0.3 . 1 . . . A 41 LYS N . 17690 1 327 . 1 1 42 42 LYS H H 1 7.815 0.020 . 1 . . . A 42 LYS H . 17690 1 328 . 1 1 42 42 LYS CA C 13 57.431 0.3 . 1 . . . A 42 LYS CA . 17690 1 329 . 1 1 42 42 LYS CB C 13 32.570 0.3 . 1 . . . A 42 LYS CB . 17690 1 330 . 1 1 42 42 LYS N N 15 127.938 0.3 . 1 . . . A 42 LYS N . 17690 1 stop_ save_