################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52877 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name list_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 $chem_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' . . . 52877 1 2 '3D HNCACB' . . . 52877 1 3 '3D HN(CO)CACB' . . . 52877 1 4 '3D HNCO' . . . 52877 1 5 '3D HN(CA)CO' . . . 52877 1 6 '3D HNCA' . . . 52877 1 7 '3D HN(CO)CA' . . . 52877 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52877 1 2 $software_2 . . 52877 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER C C 13 174.583 0.3 . 1 . . . . . 0 SER C . 52877 1 2 . 1 . 1 2 2 SER CA C 13 58.224 0.3 . 1 . . . . . 0 SER CA . 52877 1 3 . 1 . 1 2 2 SER CB C 13 63.703 0.3 . 1 . . . . . 0 SER CB . 52877 1 4 . 1 . 1 3 3 MET H H 1 8.469 0.02 . 1 . . . . . 1 MET H . 52877 1 5 . 1 . 1 3 3 MET HA H 1 4.457 0.02 . 1 . . . . . 1 MET HA . 52877 1 6 . 1 . 1 3 3 MET C C 13 176.031 0.3 . 1 . . . . . 1 MET C . 52877 1 7 . 1 . 1 3 3 MET CA C 13 55.774 0.3 . 1 . . . . . 1 MET CA . 52877 1 8 . 1 . 1 3 3 MET CB C 13 32.699 0.3 . 1 . . . . . 1 MET CB . 52877 1 9 . 1 . 1 3 3 MET N N 15 121.662 0.3 . 1 . . . . . 1 MET N . 52877 1 10 . 1 . 1 4 4 GLU H H 1 8.281 0.02 . 1 . . . . . 2 GLU H . 52877 1 11 . 1 . 1 4 4 GLU HA H 1 4.273 0.02 . 1 . . . . . 2 GLU HA . 52877 1 12 . 1 . 1 4 4 GLU C C 13 176.075 0.3 . 1 . . . . . 2 GLU C . 52877 1 13 . 1 . 1 4 4 GLU CA C 13 56.123 0.3 . 1 . . . . . 2 GLU CA . 52877 1 14 . 1 . 1 4 4 GLU CB C 13 30.112 0.3 . 1 . . . . . 2 GLU CB . 52877 1 15 . 1 . 1 4 4 GLU N N 15 121.176 0.3 . 1 . . . . . 2 GLU N . 52877 1 16 . 1 . 1 5 5 GLU H H 1 8.188 0.02 . 1 . . . . . 3 GLU H . 52877 1 17 . 1 . 1 5 5 GLU HA H 1 4.558 0.02 . 1 . . . . . 3 GLU HA . 52877 1 18 . 1 . 1 5 5 GLU CA C 13 54.276 0.3 . 1 . . . . . 3 GLU CA . 52877 1 19 . 1 . 1 5 5 GLU CB C 13 29.973 0.3 . 1 . . . . . 3 GLU CB . 52877 1 20 . 1 . 1 5 5 GLU N N 15 122.839 0.3 . 1 . . . . . 3 GLU N . 52877 1 21 . 1 . 1 6 6 PRO C C 13 176.947 0.3 . 1 . . . . . 4 PRO C . 52877 1 22 . 1 . 1 6 6 PRO CA C 13 63.282 0.3 . 1 . . . . . 4 PRO CA . 52877 1 23 . 1 . 1 6 6 PRO CB C 13 32.025 0.3 . 1 . . . . . 4 PRO CB . 52877 1 24 . 1 . 1 7 7 GLN H H 1 8.423 0.02 . 1 . . . . . 5 GLN H . 52877 1 25 . 1 . 1 7 7 GLN HA H 1 4.322 0.02 . 1 . . . . . 5 GLN HA . 52877 1 26 . 1 . 1 7 7 GLN C C 13 175.957 0.3 . 1 . . . . . 5 GLN C . 52877 1 27 . 1 . 1 7 7 GLN CA C 13 55.447 0.3 . 1 . . . . . 5 GLN CA . 52877 1 28 . 1 . 1 7 7 GLN CB C 13 29.414 0.3 . 1 . . . . . 5 GLN CB . 52877 1 29 . 1 . 1 7 7 GLN N N 15 120.537 0.3 . 1 . . . . . 5 GLN N . 52877 1 30 . 1 . 1 8 8 SER H H 1 8.241 0.02 . 1 . . . . . 6 SER H . 52877 1 31 . 1 . 1 8 8 SER HA H 1 4.413 0.02 . 1 . . . . . 6 SER HA . 52877 1 32 . 1 . 1 8 8 SER C C 13 173.727 0.3 . 1 . . . . . 6 SER C . 52877 1 33 . 1 . 1 8 8 SER CA C 13 58.059 0.3 . 1 . . . . . 6 SER CA . 52877 1 34 . 1 . 1 8 8 SER CB C 13 63.872 0.3 . 1 . . . . . 6 SER CB . 52877 1 35 . 1 . 1 8 8 SER N N 15 117.245 0.3 . 1 . . . . . 6 SER N . 52877 1 36 . 1 . 1 9 9 ASP H H 1 8.293 0.02 . 1 . . . . . 7 ASP H . 52877 1 37 . 1 . 1 9 9 ASP HA H 1 4.882 0.02 . 1 . . . . . 7 ASP HA . 52877 1 38 . 1 . 1 9 9 ASP CA C 13 51.981 0.3 . 1 . . . . . 7 ASP CA . 52877 1 39 . 1 . 1 9 9 ASP CB C 13 41.124 0.3 . 1 . . . . . 7 ASP CB . 52877 1 40 . 1 . 1 9 9 ASP N N 15 123.393 0.3 . 1 . . . . . 7 ASP N . 52877 1 41 . 1 . 1 10 10 PRO C C 13 177.109 0.3 . 1 . . . . . 8 PRO C . 52877 1 42 . 1 . 1 10 10 PRO CA C 13 63.232 0.3 . 1 . . . . . 8 PRO CA . 52877 1 43 . 1 . 1 10 10 PRO CB C 13 32.025 0.3 . 1 . . . . . 8 PRO CB . 52877 1 44 . 1 . 1 11 11 SER H H 1 8.432 0.02 . 1 . . . . . 9 SER H . 52877 1 45 . 1 . 1 11 11 SER HA H 1 4.368 0.02 . 1 . . . . . 9 SER HA . 52877 1 46 . 1 . 1 11 11 SER C C 13 174.539 0.3 . 1 . . . . . 9 SER C . 52877 1 47 . 1 . 1 11 11 SER CA C 13 58.901 0.3 . 1 . . . . . 9 SER CA . 52877 1 48 . 1 . 1 11 11 SER CB C 13 63.788 0.3 . 1 . . . . . 9 SER CB . 52877 1 49 . 1 . 1 11 11 SER N N 15 115.737 0.3 . 1 . . . . . 9 SER N . 52877 1 50 . 1 . 1 12 12 VAL H H 1 7.777 0.02 . 1 . . . . . 10 VAL H . 52877 1 51 . 1 . 1 12 12 VAL HA H 1 4.137 0.02 . 1 . . . . . 10 VAL HA . 52877 1 52 . 1 . 1 12 12 VAL C C 13 175.735 0.3 . 1 . . . . . 10 VAL C . 52877 1 53 . 1 . 1 12 12 VAL CA C 13 62.018 0.3 . 1 . . . . . 10 VAL CA . 52877 1 54 . 1 . 1 12 12 VAL CB C 13 32.615 0.3 . 1 . . . . . 10 VAL CB . 52877 1 55 . 1 . 1 12 12 VAL N N 15 120.741 0.3 . 1 . . . . . 10 VAL N . 52877 1 56 . 1 . 1 13 13 GLU H H 1 8.198 0.02 . 1 . . . . . 11 GLU H . 52877 1 57 . 1 . 1 13 13 GLU HA H 1 4.552 0.02 . 1 . . . . . 11 GLU HA . 52877 1 58 . 1 . 1 13 13 GLU CA C 13 53.866 0.3 . 1 . . . . . 11 GLU CA . 52877 1 59 . 1 . 1 13 13 GLU CB C 13 29.492 0.3 . 1 . . . . . 11 GLU CB . 52877 1 60 . 1 . 1 13 13 GLU N N 15 125.583 0.3 . 1 . . . . . 11 GLU N . 52877 1 61 . 1 . 1 15 15 PRO C C 13 176.932 0.3 . 1 . . . . . 13 PRO C . 52877 1 62 . 1 . 1 15 15 PRO CA C 13 62.719 0.3 . 1 . . . . . 13 PRO CA . 52877 1 63 . 1 . 1 15 15 PRO CB C 13 31.759 0.3 . 1 . . . . . 13 PRO CB . 52877 1 64 . 1 . 1 16 16 LEU H H 1 8.194 0.02 . 1 . . . . . 14 LEU H . 52877 1 65 . 1 . 1 16 16 LEU HA H 1 4.282 0.02 . 1 . . . . . 14 LEU HA . 52877 1 66 . 1 . 1 16 16 LEU C C 13 177.523 0.3 . 1 . . . . . 14 LEU C . 52877 1 67 . 1 . 1 16 16 LEU CA C 13 54.848 0.3 . 1 . . . . . 14 LEU CA . 52877 1 68 . 1 . 1 16 16 LEU CB C 13 42.298 0.3 . 1 . . . . . 14 LEU CB . 52877 1 69 . 1 . 1 16 16 LEU N N 15 122.066 0.3 . 1 . . . . . 14 LEU N . 52877 1 70 . 1 . 1 17 17 SER H H 1 8.196 0.02 . 1 . . . . . 15 SER H . 52877 1 71 . 1 . 1 17 17 SER HA H 1 4.413 0.02 . 1 . . . . . 15 SER HA . 52877 1 72 . 1 . 1 17 17 SER C C 13 174.598 0.3 . 1 . . . . . 15 SER C . 52877 1 73 . 1 . 1 17 17 SER CA C 13 57.974 0.3 . 1 . . . . . 15 SER CA . 52877 1 74 . 1 . 1 17 17 SER CB C 13 63.788 0.3 . 1 . . . . . 15 SER CB . 52877 1 75 . 1 . 1 17 17 SER N N 15 116.261 0.3 . 1 . . . . . 15 SER N . 52877 1 76 . 1 . 1 18 18 GLN H H 1 8.363 0.02 . 1 . . . . . 16 GLN H . 52877 1 77 . 1 . 1 18 18 GLN HA H 1 4.302 0.02 . 1 . . . . . 16 GLN HA . 52877 1 78 . 1 . 1 18 18 GLN C C 13 176.001 0.3 . 1 . . . . . 16 GLN C . 52877 1 79 . 1 . 1 18 18 GLN CA C 13 55.783 0.3 . 1 . . . . . 16 GLN CA . 52877 1 80 . 1 . 1 18 18 GLN CB C 13 29.486 0.3 . 1 . . . . . 16 GLN CB . 52877 1 81 . 1 . 1 18 18 GLN N N 15 122.163 0.3 . 1 . . . . . 16 GLN N . 52877 1 82 . 1 . 1 19 19 GLU H H 1 8.377 0.02 . 1 . . . . . 17 GLU H . 52877 1 83 . 1 . 1 19 19 GLU HA H 1 4.262 0.02 . 1 . . . . . 17 GLU HA . 52877 1 84 . 1 . 1 19 19 GLU C C 13 176.563 0.3 . 1 . . . . . 17 GLU C . 52877 1 85 . 1 . 1 19 19 GLU CA C 13 56.670 0.3 . 1 . . . . . 17 GLU CA . 52877 1 86 . 1 . 1 19 19 GLU CB C 13 29.919 0.3 . 1 . . . . . 17 GLU CB . 52877 1 87 . 1 . 1 19 19 GLU N N 15 121.561 0.3 . 1 . . . . . 17 GLU N . 52877 1 88 . 1 . 1 20 20 THR H H 1 7.993 0.02 . 1 . . . . . 18 THR H . 52877 1 89 . 1 . 1 20 20 THR HA H 1 4.227 0.02 . 1 . . . . . 18 THR HA . 52877 1 90 . 1 . 1 20 20 THR C C 13 174.362 0.3 . 1 . . . . . 18 THR C . 52877 1 91 . 1 . 1 20 20 THR CA C 13 61.934 0.3 . 1 . . . . . 18 THR CA . 52877 1 92 . 1 . 1 20 20 THR CB C 13 69.685 0.3 . 1 . . . . . 18 THR CB . 52877 1 93 . 1 . 1 20 20 THR N N 15 114.488 0.3 . 1 . . . . . 18 THR N . 52877 1 94 . 1 . 1 21 21 PHE H H 1 8.122 0.02 . 1 . . . . . 19 PHE H . 52877 1 95 . 1 . 1 21 21 PHE HA H 1 4.552 0.02 . 1 . . . . . 19 PHE HA . 52877 1 96 . 1 . 1 21 21 PHE C C 13 175.854 0.3 . 1 . . . . . 19 PHE C . 52877 1 97 . 1 . 1 21 21 PHE CA C 13 57.764 0.3 . 1 . . . . . 19 PHE CA . 52877 1 98 . 1 . 1 21 21 PHE N N 15 122.020 0.3 . 1 . . . . . 19 PHE N . 52877 1 99 . 1 . 1 22 22 SER H H 1 8.004 0.02 . 1 . . . . . 20 SER H . 52877 1 100 . 1 . 1 22 22 SER HA H 1 4.276 0.02 . 1 . . . . . 20 SER HA . 52877 1 101 . 1 . 1 22 22 SER C C 13 174.48 0.3 . 1 . . . . . 20 SER C . 52877 1 102 . 1 . 1 22 22 SER CA C 13 58.396 0.3 . 1 . . . . . 20 SER CA . 52877 1 103 . 1 . 1 22 22 SER CB C 13 63.788 0.3 . 1 . . . . . 20 SER CB . 52877 1 104 . 1 . 1 22 22 SER N N 15 116.437 0.3 . 1 . . . . . 20 SER N . 52877 1 105 . 1 . 1 23 23 ASP H H 1 8.174 0.02 . 1 . . . . . 21 ASP H . 52877 1 106 . 1 . 1 23 23 ASP HA H 1 4.504 0.02 . 1 . . . . . 21 ASP HA . 52877 1 107 . 1 . 1 23 23 ASP C C 13 176.732 0.3 . 1 . . . . . 21 ASP C . 52877 1 108 . 1 . 1 23 23 ASP CA C 13 54.826 0.3 . 1 . . . . . 21 ASP CA . 52877 1 109 . 1 . 1 23 23 ASP CB C 13 40.413 0.3 . 1 . . . . . 21 ASP CB . 52877 1 110 . 1 . 1 23 23 ASP N N 15 121.857 0.3 . 1 . . . . . 21 ASP N . 52877 1 111 . 1 . 1 24 24 LEU H H 1 7.860 0.02 . 1 . . . . . 22 LEU H . 52877 1 112 . 1 . 1 24 24 LEU HA H 1 4.037 0.02 . 1 . . . . . 22 LEU HA . 52877 1 113 . 1 . 1 24 24 LEU C C 13 177.859 0.3 . 1 . . . . . 22 LEU C . 52877 1 114 . 1 . 1 24 24 LEU CA C 13 56.795 0.3 . 1 . . . . . 22 LEU CA . 52877 1 115 . 1 . 1 24 24 LEU CB C 13 41.714 0.3 . 1 . . . . . 22 LEU CB . 52877 1 116 . 1 . 1 24 24 LEU N N 15 120.986 0.3 . 1 . . . . . 22 LEU N . 52877 1 117 . 1 . 1 25 25 TRP H H 1 7.762 0.02 . 1 . . . . . 23 TRP H . 52877 1 118 . 1 . 1 25 25 TRP HA H 1 4.512 0.02 . 1 . . . . . 23 TRP HA . 52877 1 119 . 1 . 1 25 25 TRP C C 13 176.592 0.3 . 1 . . . . . 23 TRP C . 52877 1 120 . 1 . 1 25 25 TRP CA C 13 57.300 0.3 . 1 . . . . . 23 TRP CA . 52877 1 121 . 1 . 1 25 25 TRP CB C 13 28.824 0.3 . 1 . . . . . 23 TRP CB . 52877 1 122 . 1 . 1 25 25 TRP N N 15 119.001 0.3 . 1 . . . . . 23 TRP N . 52877 1 123 . 1 . 1 26 26 LYS H H 1 7.533 0.02 . 1 . . . . . 24 LYS H . 52877 1 124 . 1 . 1 26 26 LYS HA H 1 4.040 0.02 . 1 . . . . . 24 LYS HA . 52877 1 125 . 1 . 1 26 26 LYS C C 13 176.119 0.3 . 1 . . . . . 24 LYS C . 52877 1 126 . 1 . 1 26 26 LYS CA C 13 56.795 0.3 . 1 . . . . . 24 LYS CA . 52877 1 127 . 1 . 1 26 26 LYS CB C 13 32.699 0.3 . 1 . . . . . 24 LYS CB . 52877 1 128 . 1 . 1 26 26 LYS N N 15 120.261 0.3 . 1 . . . . . 24 LYS N . 52877 1 129 . 1 . 1 27 27 LEU H H 1 7.767 0.02 . 1 . . . . . 25 LEU H . 52877 1 130 . 1 . 1 27 27 LEU HA H 1 4.225 0.02 . 1 . . . . . 25 LEU HA . 52877 1 131 . 1 . 1 27 27 LEU C C 13 176.917 0.3 . 1 . . . . . 25 LEU C . 52877 1 132 . 1 . 1 27 27 LEU CA C 13 54.908 0.3 . 1 . . . . . 25 LEU CA . 52877 1 133 . 1 . 1 27 27 LEU CB C 13 42.196 0.3 . 1 . . . . . 25 LEU CB . 52877 1 134 . 1 . 1 27 27 LEU N N 15 120.729 0.3 . 1 . . . . . 25 LEU N . 52877 1 135 . 1 . 1 28 28 LEU H H 1 7.829 0.02 . 1 . . . . . 26 LEU H . 52877 1 136 . 1 . 1 28 28 LEU HA H 1 4.556 0.02 . 1 . . . . . 26 LEU HA . 52877 1 137 . 1 . 1 28 28 LEU CA C 13 53.041 0.3 . 1 . . . . . 26 LEU CA . 52877 1 138 . 1 . 1 28 28 LEU CB C 13 41.68 0.3 . 1 . . . . . 26 LEU CB . 52877 1 139 . 1 . 1 28 28 LEU N N 15 123.356 0.3 . 1 . . . . . 26 LEU N . 52877 1 140 . 1 . 1 29 29 PRO C C 13 177.331 0.3 . 1 . . . . . 27 PRO C . 52877 1 141 . 1 . 1 29 29 PRO CA C 13 63.535 0.3 . 1 . . . . . 27 PRO CA . 52877 1 142 . 1 . 1 29 29 PRO CB C 13 31.857 0.3 . 1 . . . . . 27 PRO CB . 52877 1 143 . 1 . 1 30 30 GLU H H 1 8.527 0.02 . 1 . . . . . 28 GLU H . 52877 1 144 . 1 . 1 30 30 GLU HA H 1 4.181 0.02 . 1 . . . . . 28 GLU HA . 52877 1 145 . 1 . 1 30 30 GLU C C 13 176.326 0.3 . 1 . . . . . 28 GLU C . 52877 1 146 . 1 . 1 30 30 GLU CA C 13 56.879 0.3 . 1 . . . . . 28 GLU CA . 52877 1 147 . 1 . 1 30 30 GLU CB C 13 29.751 0.3 . 1 . . . . . 28 GLU CB . 52877 1 148 . 1 . 1 30 30 GLU N N 15 119.619 0.3 . 1 . . . . . 28 GLU N . 52877 1 149 . 1 . 1 31 31 ASN H H 1 8.214 0.02 . 1 . . . . . 29 ASN H . 52877 1 150 . 1 . 1 31 31 ASN HA H 1 4.696 0.02 . 1 . . . . . 29 ASN HA . 52877 1 151 . 1 . 1 31 31 ASN C C 13 174.775 0.3 . 1 . . . . . 29 ASN C . 52877 1 152 . 1 . 1 31 31 ASN CA C 13 52.919 0.3 . 1 . . . . . 29 ASN CA . 52877 1 153 . 1 . 1 31 31 ASN CB C 13 38.850 0.3 . 1 . . . . . 29 ASN CB . 52877 1 154 . 1 . 1 31 31 ASN N N 15 118.622 0.3 . 1 . . . . . 29 ASN N . 52877 1 155 . 1 . 1 32 32 ASN H H 1 8.211 0.02 . 1 . . . . . 30 ASN H . 52877 1 156 . 1 . 1 32 32 ASN HA H 1 4.65 0.02 . 1 . . . . . 30 ASN HA . 52877 1 157 . 1 . 1 32 32 ASN C C 13 174.894 0.3 . 1 . . . . . 30 ASN C . 52877 1 158 . 1 . 1 32 32 ASN CA C 13 53.341 0.3 . 1 . . . . . 30 ASN CA . 52877 1 159 . 1 . 1 32 32 ASN CB C 13 39.271 0.3 . 1 . . . . . 30 ASN CB . 52877 1 160 . 1 . 1 32 32 ASN N N 15 119.238 0.3 . 1 . . . . . 30 ASN N . 52877 1 161 . 1 . 1 33 33 VAL H H 1 7.920 0.02 . 1 . . . . . 31 VAL H . 52877 1 162 . 1 . 1 33 33 VAL HA H 1 4.077 0.02 . 1 . . . . . 31 VAL HA . 52877 1 163 . 1 . 1 33 33 VAL C C 13 175.927 0.3 . 1 . . . . . 31 VAL C . 52877 1 164 . 1 . 1 33 33 VAL CA C 13 62.271 0.3 . 1 . . . . . 31 VAL CA . 52877 1 165 . 1 . 1 33 33 VAL CB C 13 32.483 0.3 . 1 . . . . . 31 VAL CB . 52877 1 166 . 1 . 1 33 33 VAL N N 15 119.712 0.3 . 1 . . . . . 31 VAL N . 52877 1 167 . 1 . 1 34 34 LEU H H 1 8.151 0.02 . 1 . . . . . 32 LEU H . 52877 1 168 . 1 . 1 34 34 LEU HA H 1 4.363 0.02 . 1 . . . . . 32 LEU HA . 52877 1 169 . 1 . 1 34 34 LEU C C 13 176.976 0.3 . 1 . . . . . 32 LEU C . 52877 1 170 . 1 . 1 34 34 LEU CA C 13 54.773 0.3 . 1 . . . . . 32 LEU CA . 52877 1 171 . 1 . 1 34 34 LEU CB C 13 42.304 0.3 . 1 . . . . . 32 LEU CB . 52877 1 172 . 1 . 1 34 34 LEU N N 15 125.066 0.3 . 1 . . . . . 32 LEU N . 52877 1 173 . 1 . 1 35 35 SER H H 1 8.080 0.02 . 1 . . . . . 33 SER H . 52877 1 174 . 1 . 1 35 35 SER HA H 1 4.699 0.02 . 1 . . . . . 33 SER HA . 52877 1 175 . 1 . 1 35 35 SER CA C 13 55.784 0.3 . 1 . . . . . 33 SER CA . 52877 1 176 . 1 . 1 35 35 SER CB C 13 63.366 0.3 . 1 . . . . . 33 SER CB . 52877 1 177 . 1 . 1 35 35 SER N N 15 117.636 0.3 . 1 . . . . . 33 SER N . 52877 1 178 . 1 . 1 36 36 PRO C C 13 176.666 0.3 . 1 . . . . . 34 PRO C . 52877 1 179 . 1 . 1 36 36 PRO CA C 13 62.944 0.3 . 1 . . . . . 34 PRO CA . 52877 1 180 . 1 . 1 36 36 PRO CB C 13 31.809 0.3 . 1 . . . . . 34 PRO CB . 52877 1 181 . 1 . 1 37 37 LEU H H 1 8.149 0.02 . 1 . . . . . 35 LEU H . 52877 1 182 . 1 . 1 37 37 LEU HA H 1 4.552 0.02 . 1 . . . . . 35 LEU HA . 52877 1 183 . 1 . 1 37 37 LEU CA C 13 52.919 0.3 . 1 . . . . . 35 LEU CA . 52877 1 184 . 1 . 1 37 37 LEU CB C 13 41.691 0.3 . 1 . . . . . 35 LEU CB . 52877 1 185 . 1 . 1 37 37 LEU N N 15 123.308 0.3 . 1 . . . . . 35 LEU N . 52877 1 186 . 1 . 1 38 38 PRO C C 13 177.05 0.3 . 1 . . . . . 36 PRO C . 52877 1 187 . 1 . 1 38 38 PRO CA C 13 62.44 0.3 . 1 . . . . . 36 PRO CA . 52877 1 188 . 1 . 1 38 38 PRO CB C 13 31.857 0.3 . 1 . . . . . 36 PRO CB . 52877 1 189 . 1 . 1 39 39 SER H H 1 8.198 0.02 . 1 . . . . . 37 SER H . 52877 1 190 . 1 . 1 39 39 SER HA H 1 4.365 0.02 . 1 . . . . . 37 SER HA . 52877 1 191 . 1 . 1 39 39 SER C C 13 174.716 0.3 . 1 . . . . . 37 SER C . 52877 1 192 . 1 . 1 39 39 SER CA C 13 58.396 0.3 . 1 . . . . . 37 SER CA . 52877 1 193 . 1 . 1 39 39 SER CB C 13 63.872 0.3 . 1 . . . . . 37 SER CB . 52877 1 194 . 1 . 1 39 39 SER N N 15 115.266 0.3 . 1 . . . . . 37 SER N . 52877 1 195 . 1 . 1 40 40 GLN H H 1 8.257 0.02 . 1 . . . . . 38 GLN H . 52877 1 196 . 1 . 1 40 40 GLN HA H 1 4.323 0.02 . 1 . . . . . 38 GLN HA . 52877 1 197 . 1 . 1 40 40 GLN C C 13 175.529 0.3 . 1 . . . . . 38 GLN C . 52877 1 198 . 1 . 1 40 40 GLN CA C 13 55.678 0.3 . 1 . . . . . 38 GLN CA . 52877 1 199 . 1 . 1 40 40 GLN CB C 13 29.485 0.3 . 1 . . . . . 38 GLN CB . 52877 1 200 . 1 . 1 40 40 GLN N N 15 121.833 0.3 . 1 . . . . . 38 GLN N . 52877 1 201 . 1 . 1 41 41 ALA H H 1 8.188 0.02 . 1 . . . . . 39 ALA H . 52877 1 202 . 1 . 1 41 41 ALA HA H 1 4.309 0.02 . 1 . . . . . 39 ALA HA . 52877 1 203 . 1 . 1 41 41 ALA C C 13 177.715 0.3 . 1 . . . . . 39 ALA C . 52877 1 204 . 1 . 1 41 41 ALA CA C 13 52.326 0.3 . 1 . . . . . 39 ALA CA . 52877 1 205 . 1 . 1 41 41 ALA CB C 13 19.182 0.3 . 1 . . . . . 39 ALA CB . 52877 1 206 . 1 . 1 41 41 ALA N N 15 124.809 0.3 . 1 . . . . . 39 ALA N . 52877 1 207 . 1 . 1 42 42 MET H H 1 8.216 0.02 . 1 . . . . . 40 MET H . 52877 1 208 . 1 . 1 42 42 MET HA H 1 4.413 0.02 . 1 . . . . . 40 MET HA . 52877 1 209 . 1 . 1 42 42 MET C C 13 176.149 0.3 . 1 . . . . . 40 MET C . 52877 1 210 . 1 . 1 42 42 MET CA C 13 55.615 0.3 . 1 . . . . . 40 MET CA . 52877 1 211 . 1 . 1 42 42 MET CB C 13 32.868 0.3 . 1 . . . . . 40 MET CB . 52877 1 212 . 1 . 1 42 42 MET N N 15 119.235 0.3 . 1 . . . . . 40 MET N . 52877 1 213 . 1 . 1 43 43 ASP H H 1 8.164 0.02 . 1 . . . . . 41 ASP H . 52877 1 214 . 1 . 1 43 43 ASP HA H 1 4.507 0.02 . 1 . . . . . 41 ASP HA . 52877 1 215 . 1 . 1 43 43 ASP C C 13 176.127 0.3 . 1 . . . . . 41 ASP C . 52877 1 216 . 1 . 1 43 43 ASP CA C 13 54.719 0.3 . 1 . . . . . 41 ASP CA . 52877 1 217 . 1 . 1 43 43 ASP CB C 13 41.040 0.3 . 1 . . . . . 41 ASP CB . 52877 1 218 . 1 . 1 43 43 ASP N N 15 120.685 0.3 . 1 . . . . . 41 ASP N . 52877 1 219 . 1 . 1 44 44 ASP H H 1 8.152 0.02 . 1 . . . . . 42 ASP H . 52877 1 220 . 1 . 1 44 44 ASP HA H 1 4.413 0.02 . 1 . . . . . 42 ASP HA . 52877 1 221 . 1 . 1 44 44 ASP C C 13 176.326 0.3 . 1 . . . . . 42 ASP C . 52877 1 222 . 1 . 1 44 44 ASP CA C 13 54.773 0.3 . 1 . . . . . 42 ASP CA . 52877 1 223 . 1 . 1 44 44 ASP CB C 13 40.872 0.3 . 1 . . . . . 42 ASP CB . 52877 1 224 . 1 . 1 44 44 ASP N N 15 119.979 0.3 . 1 . . . . . 42 ASP N . 52877 1 225 . 1 . 1 45 45 LEU H H 1 7.981 0.02 . 1 . . . . . 43 LEU H . 52877 1 226 . 1 . 1 45 45 LEU HA H 1 4.235 0.02 . 1 . . . . . 43 LEU HA . 52877 1 227 . 1 . 1 45 45 LEU C C 13 177.309 0.3 . 1 . . . . . 43 LEU C . 52877 1 228 . 1 . 1 45 45 LEU CA C 13 55.278 0.3 . 1 . . . . . 43 LEU CA . 52877 1 229 . 1 . 1 45 45 LEU CB C 13 42.135 0.3 . 1 . . . . . 43 LEU CB . 52877 1 230 . 1 . 1 45 45 LEU N N 15 121.457 0.3 . 1 . . . . . 43 LEU N . 52877 1 231 . 1 . 1 46 46 MET H H 1 8.153 0.02 . 1 . . . . . 44 MET H . 52877 1 232 . 1 . 1 46 46 MET HA H 1 4.413 0.02 . 1 . . . . . 44 MET HA . 52877 1 233 . 1 . 1 46 46 MET C C 13 175.839 0.3 . 1 . . . . . 44 MET C . 52877 1 234 . 1 . 1 46 46 MET CA C 13 54.857 0.3 . 1 . . . . . 44 MET CA . 52877 1 235 . 1 . 1 46 46 MET CB C 13 32.447 0.3 . 1 . . . . . 44 MET CB . 52877 1 236 . 1 . 1 46 46 MET N N 15 119.966 0.3 . 1 . . . . . 44 MET N . 52877 1 237 . 1 . 1 47 47 LEU H H 1 7.975 0.02 . 1 . . . . . 45 LEU H . 52877 1 238 . 1 . 1 47 47 LEU HA H 1 4.370 0.02 . 1 . . . . . 45 LEU HA . 52877 1 239 . 1 . 1 47 47 LEU C C 13 176.961 0.3 . 1 . . . . . 45 LEU C . 52877 1 240 . 1 . 1 47 47 LEU CA C 13 54.791 0.3 . 1 . . . . . 45 LEU CA . 52877 1 241 . 1 . 1 47 47 LEU CB C 13 42.635 0.3 . 1 . . . . . 45 LEU CB . 52877 1 242 . 1 . 1 47 47 LEU N N 15 122.864 0.3 . 1 . . . . . 45 LEU N . 52877 1 243 . 1 . 1 48 48 SER H H 1 8.380 0.02 . 1 . . . . . 46 SER H . 52877 1 244 . 1 . 1 48 48 SER HA H 1 4.743 0.02 . 1 . . . . . 46 SER HA . 52877 1 245 . 1 . 1 48 48 SER CA C 13 55.700 0.3 . 1 . . . . . 46 SER CA . 52877 1 246 . 1 . 1 48 48 SER CB C 13 63.535 0.3 . 1 . . . . . 46 SER CB . 52877 1 247 . 1 . 1 48 48 SER N N 15 118.012 0.3 . 1 . . . . . 46 SER N . 52877 1 248 . 1 . 1 49 49 PRO C C 13 176.976 0.3 . 1 . . . . . 47 PRO C . 52877 1 249 . 1 . 1 49 49 PRO CA C 13 63.619 0.3 . 1 . . . . . 47 PRO CA . 52877 1 250 . 1 . 1 49 49 PRO CB C 13 31.941 0.3 . 1 . . . . . 47 PRO CB . 52877 1 251 . 1 . 1 50 50 ASP H H 1 8.129 0.02 . 1 . . . . . 48 ASP H . 52877 1 252 . 1 . 1 50 50 ASP HA H 1 4.508 0.02 . 1 . . . . . 48 ASP HA . 52877 1 253 . 1 . 1 50 50 ASP C C 13 176.223 0.3 . 1 . . . . . 48 ASP C . 52877 1 254 . 1 . 1 50 50 ASP CA C 13 54.604 0.3 . 1 . . . . . 48 ASP CA . 52877 1 255 . 1 . 1 50 50 ASP CB C 13 40.787 0.3 . 1 . . . . . 48 ASP CB . 52877 1 256 . 1 . 1 50 50 ASP N N 15 118.364 0.3 . 1 . . . . . 48 ASP N . 52877 1 257 . 1 . 1 51 51 ASP H H 1 8.020 0.02 . 1 . . . . . 49 ASP H . 52877 1 258 . 1 . 1 51 51 ASP HA H 1 4.601 0.02 . 1 . . . . . 49 ASP HA . 52877 1 259 . 1 . 1 51 51 ASP C C 13 176.311 0.3 . 1 . . . . . 49 ASP C . 52877 1 260 . 1 . 1 51 51 ASP CA C 13 54.52 0.3 . 1 . . . . . 49 ASP CA . 52877 1 261 . 1 . 1 51 51 ASP CB C 13 40.956 0.3 . 1 . . . . . 49 ASP CB . 52877 1 262 . 1 . 1 51 51 ASP N N 15 119.957 0.3 . 1 . . . . . 49 ASP N . 52877 1 263 . 1 . 1 52 52 ILE H H 1 7.752 0.02 . 1 . . . . . 50 ILE H . 52877 1 264 . 1 . 1 52 52 ILE HA H 1 3.996 0.02 . 1 . . . . . 50 ILE HA . 52877 1 265 . 1 . 1 52 52 ILE C C 13 176.385 0.3 . 1 . . . . . 50 ILE C . 52877 1 266 . 1 . 1 52 52 ILE CA C 13 61.674 0.3 . 1 . . . . . 50 ILE CA . 52877 1 267 . 1 . 1 52 52 ILE CB C 13 38.545 0.3 . 1 . . . . . 50 ILE CB . 52877 1 268 . 1 . 1 52 52 ILE N N 15 119.815 0.3 . 1 . . . . . 50 ILE N . 52877 1 269 . 1 . 1 53 53 GLU H H 1 8.213 0.02 . 1 . . . . . 51 GLU H . 52877 1 270 . 1 . 1 53 53 GLU HA H 1 4.134 0.02 . 1 . . . . . 51 GLU HA . 52877 1 271 . 1 . 1 53 53 GLU C C 13 176.577 0.3 . 1 . . . . . 51 GLU C . 52877 1 272 . 1 . 1 53 53 GLU CA C 13 56.648 0.3 . 1 . . . . . 51 GLU CA . 52877 1 273 . 1 . 1 53 53 GLU CB C 13 29.635 0.3 . 1 . . . . . 51 GLU CB . 52877 1 274 . 1 . 1 53 53 GLU N N 15 123.16 0.3 . 1 . . . . . 51 GLU N . 52877 1 275 . 1 . 1 54 54 GLN H H 1 8.018 0.02 . 1 . . . . . 52 GLN H . 52877 1 276 . 1 . 1 54 54 GLN HA H 1 4.180 0.02 . 1 . . . . . 52 GLN HA . 52877 1 277 . 1 . 1 54 54 GLN C C 13 176.001 0.3 . 1 . . . . . 52 GLN C . 52877 1 278 . 1 . 1 54 54 GLN CA C 13 56.128 0.3 . 1 . . . . . 52 GLN CA . 52877 1 279 . 1 . 1 54 54 GLN CB C 13 29.414 0.3 . 1 . . . . . 52 GLN CB . 52877 1 280 . 1 . 1 54 54 GLN N N 15 119.963 0.3 . 1 . . . . . 52 GLN N . 52877 1 281 . 1 . 1 55 55 TRP H H 1 7.858 0.02 . 1 . . . . . 53 TRP H . 52877 1 282 . 1 . 1 55 55 TRP HA H 1 4.269 0.02 . 1 . . . . . 53 TRP HA . 52877 1 283 . 1 . 1 55 55 TRP C C 13 175.754 0.3 . 1 . . . . . 53 TRP C . 52877 1 284 . 1 . 1 55 55 TRP CA C 13 56.851 0.3 . 1 . . . . . 53 TRP CA . 52877 1 285 . 1 . 1 55 55 TRP CB C 13 29.582 0.3 . 1 . . . . . 53 TRP CB . 52877 1 286 . 1 . 1 55 55 TRP N N 15 120.988 0.3 . 1 . . . . . 53 TRP N . 52877 1 287 . 1 . 1 56 56 PHE H H 1 7.858 0.02 . 1 . . . . . 54 PHE H . 52877 1 288 . 1 . 1 56 56 PHE HA H 1 4.604 0.02 . 1 . . . . . 54 PHE HA . 52877 1 289 . 1 . 1 56 56 PHE C C 13 175.425 0.3 . 1 . . . . . 54 PHE C . 52877 1 290 . 1 . 1 56 56 PHE CA C 13 57.216 0.3 . 1 . . . . . 54 PHE CA . 52877 1 291 . 1 . 1 56 56 PHE CB C 13 39.692 0.3 . 1 . . . . . 54 PHE CB . 52877 1 292 . 1 . 1 56 56 PHE N N 15 120.988 0.3 . 1 . . . . . 54 PHE N . 52877 1 293 . 1 . 1 57 57 THR H H 1 7.881 0.02 . 1 . . . . . 55 THR H . 52877 1 294 . 1 . 1 57 57 THR HA H 1 4.232 0.02 . 1 . . . . . 55 THR HA . 52877 1 295 . 1 . 1 57 57 THR C C 13 173.845 0.3 . 1 . . . . . 55 THR C . 52877 1 296 . 1 . 1 57 57 THR CA C 13 61.344 0.3 . 1 . . . . . 55 THR CA . 52877 1 297 . 1 . 1 57 57 THR CB C 13 69.769 0.3 . 1 . . . . . 55 THR CB . 52877 1 298 . 1 . 1 57 57 THR N N 15 115.696 0.3 . 1 . . . . . 55 THR N . 52877 1 299 . 1 . 1 58 58 GLU H H 1 8.187 0.02 . 1 . . . . . 56 GLU H . 52877 1 300 . 1 . 1 58 58 GLU HA H 1 4.228 0.02 . 1 . . . . . 56 GLU HA . 52877 1 301 . 1 . 1 58 58 GLU C C 13 175.647 0.3 . 1 . . . . . 56 GLU C . 52877 1 302 . 1 . 1 58 58 GLU CA C 13 56.205 0.3 . 1 . . . . . 56 GLU CA . 52877 1 303 . 1 . 1 58 58 GLU CB C 13 30.103 0.3 . 1 . . . . . 56 GLU CB . 52877 1 304 . 1 . 1 58 58 GLU N N 15 123.051 0.3 . 1 . . . . . 56 GLU N . 52877 1 305 . 1 . 1 59 59 ASP H H 1 8.300 0.02 . 1 . . . . . 57 ASP H . 52877 1 306 . 1 . 1 59 59 ASP HA H 1 4.828 0.02 . 1 . . . . . 57 ASP HA . 52877 1 307 . 1 . 1 59 59 ASP CA C 13 52.161 0.3 . 1 . . . . . 57 ASP CA . 52877 1 308 . 1 . 1 59 59 ASP CB C 13 41.052 0.3 . 1 . . . . . 57 ASP CB . 52877 1 309 . 1 . 1 59 59 ASP N N 15 123.049 0.3 . 1 . . . . . 57 ASP N . 52877 1 310 . 1 . 1 60 60 PRO C C 13 177.227 0.3 . 1 . . . . . 58 PRO C . 52877 1 311 . 1 . 1 60 60 PRO CA C 13 63.366 0.3 . 1 . . . . . 58 PRO CA . 52877 1 312 . 1 . 1 60 60 PRO CB C 13 31.941 0.3 . 1 . . . . . 58 PRO CB . 52877 1 313 . 1 . 1 60 60 PRO N N 15 123.049 0.3 . 1 . . . . . 58 PRO N . 52877 1 314 . 1 . 1 61 61 GLY H H 1 8.159 0.02 . 1 . . . . . 59 GLY H . 52877 1 315 . 1 . 1 61 61 GLY HA2 H 1 3.996 0.02 . 1 . . . . . 59 GLY HA2 . 52877 1 316 . 1 . 1 61 61 GLY HA3 H 1 3.996 0.02 . 1 . . . . . 59 GLY HA3 . 52877 1 317 . 1 . 1 61 61 GLY CA C 13 44.391 0.3 . 1 . . . . . 59 GLY CA . 52877 1 318 . 1 . 1 61 61 GLY N N 15 109.478 0.3 . 1 . . . . . 59 GLY N . 52877 1 stop_ save_