################################### # 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 52589 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shift_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' . . . 52589 1 2 '3D HNCO' . . . 52589 1 3 '3D HNCA' . . . 52589 1 4 '3D CBCACONH' . . . 52589 1 5 '3D HNCACB' . . . 52589 1 6 '3D HNCACO' . . . 52589 1 7 '3D H(CCO)NH' . . . 52589 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 2 $software_2 . . 52589 1 3 $software_3 . . 52589 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 3 3 MET H H 1 8.545 0.020 . 1 . . . . . 1 MET H . 52589 1 2 . 1 . 1 3 3 MET CA C 13 55.395 0.3 . 1 . . . . . 1 MET CA . 52589 1 3 . 1 . 1 3 3 MET CB C 13 32.742 0.3 . 1 . . . . . 1 MET CB . 52589 1 4 . 1 . 1 3 3 MET N N 15 119.811 0.3 . 1 . . . . . 1 MET N . 52589 1 5 . 1 . 1 4 4 GLY H H 1 8.422 0.020 . 1 . . . . . 2 GLY H . 52589 1 6 . 1 . 1 4 4 GLY CA C 13 45.315 0.3 . 1 . . . . . 2 GLY CA . 52589 1 7 . 1 . 1 4 4 GLY N N 15 110.201 0.3 . 1 . . . . . 2 GLY N . 52589 1 8 . 1 . 1 5 5 LYS H H 1 8.222 0.020 . 1 . . . . . 3 LYS H . 52589 1 9 . 1 . 1 5 5 LYS CA C 13 56.513 0.3 . 1 . . . . . 3 LYS CA . 52589 1 10 . 1 . 1 5 5 LYS CB C 13 32.918 0.3 . 1 . . . . . 3 LYS CB . 52589 1 11 . 1 . 1 5 5 LYS N N 15 120.601 0.3 . 1 . . . . . 3 LYS N . 52589 1 12 . 1 . 1 6 6 SER H H 1 8.387 0.020 . 1 . . . . . 4 SER H . 52589 1 13 . 1 . 1 6 6 SER CA C 13 58.278 0.3 . 1 . . . . . 4 SER CA . 52589 1 14 . 1 . 1 6 6 SER CB C 13 63.574 0.3 . 1 . . . . . 4 SER CB . 52589 1 15 . 1 . 1 6 6 SER N N 15 117.010 0.3 . 1 . . . . . 4 SER N . 52589 1 16 . 1 . 1 7 7 LEU H H 1 8.362 0.020 . 1 . . . . . 5 LEU H . 52589 1 17 . 1 . 1 7 7 LEU CA C 13 55.100 0.3 . 1 . . . . . 5 LEU CA . 52589 1 18 . 1 . 1 7 7 LEU CB C 13 42.135 0.3 . 1 . . . . . 5 LEU CB . 52589 1 19 . 1 . 1 7 7 LEU N N 15 124.204 0.3 . 1 . . . . . 5 LEU N . 52589 1 20 . 1 . 1 8 8 SER H H 1 8.222 0.020 . 1 . . . . . 6 SER H . 52589 1 21 . 1 . 1 8 8 SER CA C 13 58.453 0.3 . 1 . . . . . 6 SER CA . 52589 1 22 . 1 . 1 8 8 SER CB C 13 63.633 0.3 . 1 . . . . . 6 SER CB . 52589 1 23 . 1 . 1 8 8 SER N N 15 115.786 0.3 . 1 . . . . . 6 SER N . 52589 1 24 . 1 . 1 9 9 HIS H H 1 8.317 0.020 . 1 . . . . . 7 HIS H . 52589 1 25 . 1 . 1 9 9 HIS CA C 13 55.627 0.3 . 1 . . . . . 7 HIS CA . 52589 1 26 . 1 . 1 9 9 HIS N N 15 120.464 0.3 . 1 . . . . . 7 HIS N . 52589 1 27 . 1 . 1 10 10 LEU H H 1 8.118 0.020 . 1 . . . . . 8 LEU H . 52589 1 28 . 1 . 1 10 10 LEU CA C 13 52.983 0.3 . 1 . . . . . 8 LEU CA . 52589 1 29 . 1 . 1 10 10 LEU CB C 13 41.509 0.3 . 1 . . . . . 8 LEU CB . 52589 1 30 . 1 . 1 10 10 LEU N N 15 124.443 0.3 . 1 . . . . . 8 LEU N . 52589 1 31 . 1 . 1 12 12 LEU H H 1 8.305 0.020 . 1 . . . . . 10 LEU H . 52589 1 32 . 1 . 1 12 12 LEU CA C 13 55.362 0.3 . 1 . . . . . 10 LEU CA . 52589 1 33 . 1 . 1 12 12 LEU CB C 13 42.274 0.3 . 1 . . . . . 10 LEU CB . 52589 1 34 . 1 . 1 12 12 LEU N N 15 122.086 0.3 . 1 . . . . . 10 LEU N . 52589 1 35 . 1 . 1 13 13 HIS H H 1 8.346 0.020 . 1 . . . . . 11 HIS H . 52589 1 36 . 1 . 1 13 13 HIS CA C 13 55.636 0.3 . 1 . . . . . 11 HIS CA . 52589 1 37 . 1 . 1 13 13 HIS CB C 13 29.945 0.3 . 1 . . . . . 11 HIS CB . 52589 1 38 . 1 . 1 13 13 HIS N N 15 119.046 0.3 . 1 . . . . . 11 HIS N . 52589 1 39 . 1 . 1 14 14 SER H H 1 8.306 0.020 . 1 . . . . . 12 SER H . 52589 1 40 . 1 . 1 14 14 SER CA C 13 58.162 0.3 . 1 . . . . . 12 SER CA . 52589 1 41 . 1 . 1 14 14 SER CB C 13 63.926 0.3 . 1 . . . . . 12 SER CB . 52589 1 42 . 1 . 1 14 14 SER N N 15 117.096 0.3 . 1 . . . . . 12 SER N . 52589 1 43 . 1 . 1 15 15 SER H H 1 8.502 0.020 . 1 . . . . . 13 SER H . 52589 1 44 . 1 . 1 15 15 SER CA C 13 58.341 0.3 . 1 . . . . . 13 SER CA . 52589 1 45 . 1 . 1 15 15 SER CB C 13 63.844 0.3 . 1 . . . . . 13 SER CB . 52589 1 46 . 1 . 1 15 15 SER N N 15 118.230 0.3 . 1 . . . . . 13 SER N . 52589 1 47 . 1 . 1 16 16 LYS H H 1 8.382 0.020 . 1 . . . . . 14 LYS H . 52589 1 48 . 1 . 1 16 16 LYS CA C 13 56.643 0.3 . 1 . . . . . 14 LYS CA . 52589 1 49 . 1 . 1 16 16 LYS CB C 13 32.720 0.3 . 1 . . . . . 14 LYS CB . 52589 1 50 . 1 . 1 16 16 LYS N N 15 122.944 0.3 . 1 . . . . . 14 LYS N . 52589 1 51 . 1 . 1 17 17 GLU H H 1 8.406 0.020 . 1 . . . . . 15 GLU H . 52589 1 52 . 1 . 1 17 17 GLU CA C 13 56.748 0.3 . 1 . . . . . 15 GLU CA . 52589 1 53 . 1 . 1 17 17 GLU CB C 13 29.918 0.3 . 1 . . . . . 15 GLU CB . 52589 1 54 . 1 . 1 17 17 GLU N N 15 121.134 0.3 . 1 . . . . . 15 GLU N . 52589 1 55 . 1 . 1 18 18 ASP H H 1 8.212 0.020 . 1 . . . . . 16 ASP H . 52589 1 56 . 1 . 1 18 18 ASP CA C 13 54.218 0.3 . 1 . . . . . 16 ASP CA . 52589 1 57 . 1 . 1 18 18 ASP CB C 13 41.038 0.3 . 1 . . . . . 16 ASP CB . 52589 1 58 . 1 . 1 18 18 ASP N N 15 120.926 0.3 . 1 . . . . . 16 ASP N . 52589 1 59 . 1 . 1 19 19 ALA H H 1 8.054 0.020 . 1 . . . . . 17 ALA H . 52589 1 60 . 1 . 1 19 19 ALA CA C 13 52.469 0.3 . 1 . . . . . 17 ALA CA . 52589 1 61 . 1 . 1 19 19 ALA CB C 13 19.150 0.3 . 1 . . . . . 17 ALA CB . 52589 1 62 . 1 . 1 19 19 ALA N N 15 123.537 0.3 . 1 . . . . . 17 ALA N . 52589 1 63 . 1 . 1 20 20 TYR H H 1 8.169 0.020 . 1 . . . . . 18 TYR H . 52589 1 64 . 1 . 1 20 20 TYR CA C 13 57.879 0.3 . 1 . . . . . 18 TYR CA . 52589 1 65 . 1 . 1 20 20 TYR CB C 13 38.567 0.3 . 1 . . . . . 18 TYR CB . 52589 1 66 . 1 . 1 20 20 TYR N N 15 119.480 0.3 . 1 . . . . . 18 TYR N . 52589 1 67 . 1 . 1 21 21 ASP H H 1 8.214 0.020 . 1 . . . . . 19 ASP H . 52589 1 68 . 1 . 1 21 21 ASP CA C 13 54.213 0.3 . 1 . . . . . 19 ASP CA . 52589 1 69 . 1 . 1 21 21 ASP CB C 13 41.055 0.3 . 1 . . . . . 19 ASP CB . 52589 1 70 . 1 . 1 21 21 ASP N N 15 122.573 0.3 . 1 . . . . . 19 ASP N . 52589 1 71 . 1 . 1 22 22 GLY H H 1 7.788 0.020 . 1 . . . . . 20 GLY H . 52589 1 72 . 1 . 1 22 22 GLY CA C 13 45.451 0.3 . 1 . . . . . 20 GLY CA . 52589 1 73 . 1 . 1 22 22 GLY N N 15 108.580 0.3 . 1 . . . . . 20 GLY N . 52589 1 74 . 1 . 1 23 23 VAL H H 1 8.006 0.020 . 1 . . . . . 21 VAL H . 52589 1 75 . 1 . 1 23 23 VAL CA C 13 62.750 0.3 . 1 . . . . . 21 VAL CA . 52589 1 76 . 1 . 1 23 23 VAL CB C 13 32.565 0.3 . 1 . . . . . 21 VAL CB . 52589 1 77 . 1 . 1 23 23 VAL N N 15 119.596 0.3 . 1 . . . . . 21 VAL N . 52589 1 78 . 1 . 1 24 24 THR H H 1 8.341 0.020 . 1 . . . . . 22 THR H . 52589 1 79 . 1 . 1 24 24 THR CA C 13 62.008 0.3 . 1 . . . . . 22 THR CA . 52589 1 80 . 1 . 1 24 24 THR CB C 13 69.693 0.3 . 1 . . . . . 22 THR CB . 52589 1 81 . 1 . 1 24 24 THR N N 15 117.747 0.3 . 1 . . . . . 22 THR N . 52589 1 82 . 1 . 1 25 25 SER H H 1 8.341 0.020 . 1 . . . . . 23 SER H . 52589 1 83 . 1 . 1 25 25 SER CA C 13 58.850 0.3 . 1 . . . . . 23 SER CA . 52589 1 84 . 1 . 1 25 25 SER CB C 13 63.640 0.3 . 1 . . . . . 23 SER CB . 52589 1 85 . 1 . 1 25 25 SER N N 15 117.842 0.3 . 1 . . . . . 23 SER N . 52589 1 86 . 1 . 1 26 26 GLU H H 1 8.510 0.020 . 1 . . . . . 24 GLU H . 52589 1 87 . 1 . 1 26 26 GLU CA C 13 57.570 0.3 . 1 . . . . . 24 GLU CA . 52589 1 88 . 1 . 1 26 26 GLU CB C 13 29.788 0.3 . 1 . . . . . 24 GLU CB . 52589 1 89 . 1 . 1 26 26 GLU N N 15 122.524 0.3 . 1 . . . . . 24 GLU N . 52589 1 90 . 1 . 1 27 27 ASN H H 1 8.338 0.020 . 1 . . . . . 25 ASN H . 52589 1 91 . 1 . 1 27 27 ASN CA C 13 53.794 0.3 . 1 . . . . . 25 ASN CA . 52589 1 92 . 1 . 1 27 27 ASN CB C 13 38.431 0.3 . 1 . . . . . 25 ASN CB . 52589 1 93 . 1 . 1 27 27 ASN N N 15 118.290 0.3 . 1 . . . . . 25 ASN N . 52589 1 94 . 1 . 1 28 28 MET H H 1 8.138 0.020 . 1 . . . . . 26 MET H . 52589 1 95 . 1 . 1 28 28 MET CA C 13 56.223 0.3 . 1 . . . . . 26 MET CA . 52589 1 96 . 1 . 1 28 28 MET CB C 13 30.447 0.3 . 1 . . . . . 26 MET CB . 52589 1 97 . 1 . 1 28 28 MET N N 15 120.018 0.3 . 1 . . . . . 26 MET N . 52589 1 98 . 1 . 1 29 29 ARG H H 1 8.216 0.020 . 1 . . . . . 27 ARG H . 52589 1 99 . 1 . 1 29 29 ARG CA C 13 56.513 0.3 . 1 . . . . . 27 ARG CA . 52589 1 100 . 1 . 1 29 29 ARG CB C 13 30.212 0.3 . 1 . . . . . 27 ARG CB . 52589 1 101 . 1 . 1 29 29 ARG N N 15 120.926 0.3 . 1 . . . . . 27 ARG N . 52589 1 102 . 1 . 1 30 30 ASN H H 1 8.340 0.020 . 1 . . . . . 28 ASN H . 52589 1 103 . 1 . 1 30 30 ASN CA C 13 53.495 0.3 . 1 . . . . . 28 ASN CA . 52589 1 104 . 1 . 1 30 30 ASN CB C 13 38.710 0.3 . 1 . . . . . 28 ASN CB . 52589 1 105 . 1 . 1 30 30 ASN N N 15 118.800 0.3 . 1 . . . . . 28 ASN N . 52589 1 106 . 1 . 1 31 31 GLY H H 1 8.295 0.020 . 1 . . . . . 29 GLY H . 52589 1 107 . 1 . 1 31 31 GLY CA C 13 45.536 0.3 . 1 . . . . . 29 GLY CA . 52589 1 108 . 1 . 1 31 31 GLY N N 15 108.754 0.3 . 1 . . . . . 29 GLY N . 52589 1 109 . 1 . 1 32 32 LEU H H 1 8.024 0.020 . 1 . . . . . 30 LEU H . 52589 1 110 . 1 . 1 32 32 LEU CA C 13 55.163 0.3 . 1 . . . . . 30 LEU CA . 52589 1 111 . 1 . 1 32 32 LEU CB C 13 42.238 0.3 . 1 . . . . . 30 LEU CB . 52589 1 112 . 1 . 1 32 32 LEU N N 15 121.345 0.3 . 1 . . . . . 30 LEU N . 52589 1 113 . 1 . 1 33 33 VAL H H 1 8.078 0.020 . 1 . . . . . 31 VAL H . 52589 1 114 . 1 . 1 33 33 VAL CA C 13 62.317 0.3 . 1 . . . . . 31 VAL CA . 52589 1 115 . 1 . 1 33 33 VAL CB C 13 32.742 0.3 . 1 . . . . . 31 VAL CB . 52589 1 116 . 1 . 1 33 33 VAL N N 15 120.379 0.3 . 1 . . . . . 31 VAL N . 52589 1 117 . 1 . 1 34 34 ASN H H 1 8.522 0.020 . 1 . . . . . 32 ASN H . 52589 1 118 . 1 . 1 34 34 ASN CA C 13 53.286 0.3 . 1 . . . . . 32 ASN CA . 52589 1 119 . 1 . 1 34 34 ASN CB C 13 38.842 0.3 . 1 . . . . . 32 ASN CB . 52589 1 120 . 1 . 1 34 34 ASN N N 15 122.615 0.3 . 1 . . . . . 32 ASN N . 52589 1 121 . 1 . 1 35 35 SER H H 1 8.308 0.020 . 1 . . . . . 33 SER H . 52589 1 122 . 1 . 1 35 35 SER CA C 13 58.607 0.3 . 1 . . . . . 33 SER CA . 52589 1 123 . 1 . 1 35 35 SER CB C 13 63.664 0.3 . 1 . . . . . 33 SER CB . 52589 1 124 . 1 . 1 35 35 SER N N 15 116.484 0.3 . 1 . . . . . 33 SER N . 52589 1 125 . 1 . 1 36 36 GLU H H 1 8.407 0.020 . 1 . . . . . 34 GLU H . 52589 1 126 . 1 . 1 36 36 GLU CA C 13 56.489 0.3 . 1 . . . . . 34 GLU CA . 52589 1 127 . 1 . 1 36 36 GLU CB C 13 30.096 0.3 . 1 . . . . . 34 GLU CB . 52589 1 128 . 1 . 1 36 36 GLU N N 15 122.485 0.3 . 1 . . . . . 34 GLU N . 52589 1 129 . 1 . 1 37 37 VAL H H 1 8.023 0.020 . 1 . . . . . 35 VAL H . 52589 1 130 . 1 . 1 37 37 VAL CA C 13 62.339 0.3 . 1 . . . . . 35 VAL CA . 52589 1 131 . 1 . 1 37 37 VAL CB C 13 32.624 0.3 . 1 . . . . . 35 VAL CB . 52589 1 132 . 1 . 1 37 37 VAL N N 15 120.719 0.3 . 1 . . . . . 35 VAL N . 52589 1 133 . 1 . 1 38 38 HIS H H 1 8.542 0.020 . 1 . . . . . 36 HIS H . 52589 1 134 . 1 . 1 38 38 HIS CA C 13 55.219 0.3 . 1 . . . . . 36 HIS CA . 52589 1 135 . 1 . 1 38 38 HIS CB C 13 29.623 0.3 . 1 . . . . . 36 HIS CB . 52589 1 136 . 1 . 1 38 38 HIS N N 15 122.973 0.3 . 1 . . . . . 36 HIS N . 52589 1 137 . 1 . 1 39 39 ASN H H 1 8.488 0.020 . 1 . . . . . 37 ASN H . 52589 1 138 . 1 . 1 39 39 ASN CA C 13 53.218 0.3 . 1 . . . . . 37 ASN CA . 52589 1 139 . 1 . 1 39 39 ASN CB C 13 39.038 0.3 . 1 . . . . . 37 ASN CB . 52589 1 140 . 1 . 1 39 39 ASN N N 15 121.056 0.3 . 1 . . . . . 37 ASN N . 52589 1 141 . 1 . 1 40 40 GLU H H 1 8.698 0.020 . 1 . . . . . 38 GLU H . 52589 1 142 . 1 . 1 40 40 GLU CA C 13 56.798 0.3 . 1 . . . . . 38 GLU CA . 52589 1 143 . 1 . 1 40 40 GLU CB C 13 29.890 0.3 . 1 . . . . . 38 GLU CB . 52589 1 144 . 1 . 1 40 40 GLU N N 15 121.804 0.3 . 1 . . . . . 38 GLU N . 52589 1 145 . 1 . 1 41 41 ASP H H 1 8.325 0.020 . 1 . . . . . 39 ASP H . 52589 1 146 . 1 . 1 41 41 ASP CA C 13 54.545 0.3 . 1 . . . . . 39 ASP CA . 52589 1 147 . 1 . 1 41 41 ASP CB C 13 41.038 0.3 . 1 . . . . . 39 ASP CB . 52589 1 148 . 1 . 1 41 41 ASP N N 15 120.767 0.3 . 1 . . . . . 39 ASP N . 52589 1 149 . 1 . 1 42 42 GLY H H 1 8.372 0.020 . 1 . . . . . 40 GLY H . 52589 1 150 . 1 . 1 42 42 GLY CA C 13 45.569 0.3 . 1 . . . . . 40 GLY CA . 52589 1 151 . 1 . 1 42 42 GLY N N 15 109.180 0.3 . 1 . . . . . 40 GLY N . 52589 1 152 . 1 . 1 43 43 ARG H H 1 8.128 0.020 . 1 . . . . . 41 ARG H . 52589 1 153 . 1 . 1 43 43 ARG CA C 13 56.219 0.3 . 1 . . . . . 41 ARG CA . 52589 1 154 . 1 . 1 43 43 ARG CB C 13 30.388 0.3 . 1 . . . . . 41 ARG CB . 52589 1 155 . 1 . 1 43 43 ARG N N 15 120.127 0.3 . 1 . . . . . 41 ARG N . 52589 1 156 . 1 . 1 44 44 ASN H H 1 8.494 0.020 . 1 . . . . . 42 ASN H . 52589 1 157 . 1 . 1 44 44 ASN CA C 13 53.351 0.3 . 1 . . . . . 42 ASN CA . 52589 1 158 . 1 . 1 44 44 ASN CB C 13 38.842 0.3 . 1 . . . . . 42 ASN CB . 52589 1 159 . 1 . 1 44 44 ASN N N 15 119.274 0.3 . 1 . . . . . 42 ASN N . 52589 1 160 . 1 . 1 45 45 GLY H H 1 8.344 0.020 . 1 . . . . . 43 GLY H . 52589 1 161 . 1 . 1 45 45 GLY CA C 13 45.426 0.3 . 1 . . . . . 43 GLY CA . 52589 1 162 . 1 . 1 45 45 GLY N N 15 109.075 0.3 . 1 . . . . . 43 GLY N . 52589 1 163 . 1 . 1 46 46 ASP H H 1 8.217 0.020 . 1 . . . . . 44 ASP H . 52589 1 164 . 1 . 1 46 46 ASP CA C 13 54.141 0.3 . 1 . . . . . 44 ASP CA . 52589 1 165 . 1 . 1 46 46 ASP CB C 13 41.085 0.3 . 1 . . . . . 44 ASP CB . 52589 1 166 . 1 . 1 46 46 ASP N N 15 120.680 0.3 . 1 . . . . . 44 ASP N . 52589 1 167 . 1 . 1 47 47 VAL H H 1 8.120 0.020 . 1 . . . . . 45 VAL H . 52589 1 168 . 1 . 1 47 47 VAL CA C 13 62.273 0.3 . 1 . . . . . 45 VAL CA . 52589 1 169 . 1 . 1 47 47 VAL CB C 13 32.448 0.3 . 1 . . . . . 45 VAL CB . 52589 1 170 . 1 . 1 47 47 VAL N N 15 119.855 0.3 . 1 . . . . . 45 VAL N . 52589 1 171 . 1 . 1 48 48 SER H H 1 8.377 0.020 . 1 . . . . . 46 SER H . 52589 1 172 . 1 . 1 48 48 SER CA C 13 58.643 0.3 . 1 . . . . . 46 SER CA . 52589 1 173 . 1 . 1 48 48 SER CB C 13 63.566 0.3 . 1 . . . . . 46 SER CB . 52589 1 174 . 1 . 1 48 48 SER N N 15 118.764 0.3 . 1 . . . . . 46 SER N . 52589 1 175 . 1 . 1 49 49 GLN H H 1 8.203 0.020 . 1 . . . . . 47 GLN H . 52589 1 176 . 1 . 1 49 49 GLN CA C 13 55.737 0.3 . 1 . . . . . 47 GLN CA . 52589 1 177 . 1 . 1 49 49 GLN CB C 13 29.447 0.3 . 1 . . . . . 47 GLN CB . 52589 1 178 . 1 . 1 49 49 GLN N N 15 121.514 0.3 . 1 . . . . . 47 GLN N . 52589 1 179 . 1 . 1 50 50 PHE H H 1 8.116 0.020 . 1 . . . . . 48 PHE H . 52589 1 180 . 1 . 1 50 50 PHE CA C 13 55.560 0.3 . 1 . . . . . 48 PHE CA . 52589 1 181 . 1 . 1 50 50 PHE CB C 13 38.979 0.3 . 1 . . . . . 48 PHE CB . 52589 1 182 . 1 . 1 50 50 PHE N N 15 121.168 0.3 . 1 . . . . . 48 PHE N . 52589 1 183 . 1 . 1 52 52 TYR H H 1 8.051 0.020 . 1 . . . . . 50 TYR H . 52589 1 184 . 1 . 1 52 52 TYR CA C 13 57.989 0.3 . 1 . . . . . 50 TYR CA . 52589 1 185 . 1 . 1 52 52 TYR CB C 13 38.567 0.3 . 1 . . . . . 50 TYR CB . 52589 1 186 . 1 . 1 52 52 TYR N N 15 120.283 0.3 . 1 . . . . . 50 TYR N . 52589 1 187 . 1 . 1 53 53 VAL H H 1 7.892 0.020 . 1 . . . . . 51 VAL H . 52589 1 188 . 1 . 1 53 53 VAL CA C 13 61.867 0.3 . 1 . . . . . 51 VAL CA . 52589 1 189 . 1 . 1 53 53 VAL CB C 13 33.036 0.3 . 1 . . . . . 51 VAL CB . 52589 1 190 . 1 . 1 53 53 VAL N N 15 122.673 0.3 . 1 . . . . . 51 VAL N . 52589 1 191 . 1 . 1 54 54 GLU H H 1 8.335 0.020 . 1 . . . . . 52 GLU H . 52589 1 192 . 1 . 1 54 54 GLU CA C 13 56.438 0.3 . 1 . . . . . 52 GLU CA . 52589 1 193 . 1 . 1 54 54 GLU CB C 13 30.302 0.3 . 1 . . . . . 52 GLU CB . 52589 1 194 . 1 . 1 54 54 GLU N N 15 124.300 0.3 . 1 . . . . . 52 GLU N . 52589 1 195 . 1 . 1 55 55 PHE H H 1 8.346 0.020 . 1 . . . . . 53 PHE H . 52589 1 196 . 1 . 1 55 55 PHE CA C 13 57.857 0.3 . 1 . . . . . 53 PHE CA . 52589 1 197 . 1 . 1 55 55 PHE CB C 13 39.450 0.3 . 1 . . . . . 53 PHE CB . 52589 1 198 . 1 . 1 55 55 PHE N N 15 121.696 0.3 . 1 . . . . . 53 PHE N . 52589 1 199 . 1 . 1 56 56 THR H H 1 8.204 0.020 . 1 . . . . . 54 THR H . 52589 1 200 . 1 . 1 56 56 THR CA C 13 61.867 0.3 . 1 . . . . . 54 THR CA . 52589 1 201 . 1 . 1 56 56 THR CB C 13 69.752 0.3 . 1 . . . . . 54 THR CB . 52589 1 202 . 1 . 1 56 56 THR N N 15 115.252 0.3 . 1 . . . . . 54 THR N . 52589 1 203 . 1 . 1 57 57 GLY H H 1 7.979 0.020 . 1 . . . . . 55 GLY H . 52589 1 204 . 1 . 1 57 57 GLY CA C 13 45.451 0.3 . 1 . . . . . 55 GLY CA . 52589 1 205 . 1 . 1 57 57 GLY N N 15 110.396 0.3 . 1 . . . . . 55 GLY N . 52589 1 206 . 1 . 1 58 58 ARG H H 1 8.152 0.020 . 1 . . . . . 56 ARG H . 52589 1 207 . 1 . 1 58 58 ARG CA C 13 56.206 0.3 . 1 . . . . . 56 ARG CA . 52589 1 208 . 1 . 1 58 58 ARG CB C 13 30.627 0.3 . 1 . . . . . 56 ARG CB . 52589 1 209 . 1 . 1 58 58 ARG N N 15 120.127 0.3 . 1 . . . . . 56 ARG N . 52589 1 210 . 1 . 1 59 59 ASP H H 1 8.451 0.020 . 1 . . . . . 57 ASP H . 52589 1 211 . 1 . 1 59 59 ASP CA C 13 54.160 0.3 . 1 . . . . . 57 ASP CA . 52589 1 212 . 1 . 1 59 59 ASP CB C 13 40.979 0.3 . 1 . . . . . 57 ASP CB . 52589 1 213 . 1 . 1 59 59 ASP N N 15 120.175 0.3 . 1 . . . . . 57 ASP N . 52589 1 214 . 1 . 1 60 60 SER H H 1 8.044 0.020 . 1 . . . . . 58 SER H . 52589 1 215 . 1 . 1 60 60 SER CA C 13 57.548 0.3 . 1 . . . . . 58 SER CA . 52589 1 216 . 1 . 1 60 60 SER CB C 13 66.222 0.3 . 1 . . . . . 58 SER CB . 52589 1 217 . 1 . 1 60 60 SER N N 15 115.431 0.3 . 1 . . . . . 58 SER N . 52589 1 218 . 1 . 1 61 61 VAL H H 1 9.020 0.020 . 1 . . . . . 59 VAL H . 52589 1 219 . 1 . 1 61 61 VAL CA C 13 59.292 0.3 . 1 . . . . . 59 VAL CA . 52589 1 220 . 1 . 1 61 61 VAL CB C 13 35.566 0.3 . 1 . . . . . 59 VAL CB . 52589 1 221 . 1 . 1 61 61 VAL N N 15 115.582 0.3 . 1 . . . . . 59 VAL N . 52589 1 222 . 1 . 1 62 62 THR H H 1 8.244 0.020 . 1 . . . . . 60 THR H . 52589 1 223 . 1 . 1 62 62 THR CA C 13 64.339 0.3 . 1 . . . . . 60 THR CA . 52589 1 224 . 1 . 1 62 62 THR CB C 13 69.046 0.3 . 1 . . . . . 60 THR CB . 52589 1 225 . 1 . 1 62 62 THR N N 15 118.802 0.3 . 1 . . . . . 60 THR N . 52589 1 226 . 1 . 1 63 63 CYS H H 1 8.102 0.020 . 1 . . . . . 61 CYS H . 52589 1 227 . 1 . 1 63 63 CYS CA C 13 56.984 0.3 . 1 . . . . . 61 CYS CA . 52589 1 228 . 1 . 1 63 63 CYS CB C 13 31.565 0.3 . 1 . . . . . 61 CYS CB . 52589 1 229 . 1 . 1 63 63 CYS N N 15 129.914 0.3 . 1 . . . . . 61 CYS N . 52589 1 230 . 1 . 1 65 65 THR H H 1 8.833 0.020 . 1 . . . . . 63 THR H . 52589 1 231 . 1 . 1 65 65 THR CA C 13 65.698 0.3 . 1 . . . . . 63 THR CA . 52589 1 232 . 1 . 1 65 65 THR CB C 13 68.785 0.3 . 1 . . . . . 63 THR CB . 52589 1 233 . 1 . 1 65 65 THR N N 15 121.435 0.3 . 1 . . . . . 63 THR N . 52589 1 234 . 1 . 1 66 66 CYS H H 1 7.704 0.020 . 1 . . . . . 64 CYS H . 52589 1 235 . 1 . 1 66 66 CYS CA C 13 57.525 0.3 . 1 . . . . . 64 CYS CA . 52589 1 236 . 1 . 1 66 66 CYS CB C 13 32.271 0.3 . 1 . . . . . 64 CYS CB . 52589 1 237 . 1 . 1 66 66 CYS N N 15 116.641 0.3 . 1 . . . . . 64 CYS N . 52589 1 238 . 1 . 1 67 67 GLN H H 1 7.877 0.020 . 1 . . . . . 65 GLN H . 52589 1 239 . 1 . 1 67 67 GLN CA C 13 57.305 0.3 . 1 . . . . . 65 GLN CA . 52589 1 240 . 1 . 1 67 67 GLN CB C 13 25.858 0.3 . 1 . . . . . 65 GLN CB . 52589 1 241 . 1 . 1 67 67 GLN N N 15 119.330 0.3 . 1 . . . . . 65 GLN N . 52589 1 242 . 1 . 1 68 68 GLY H H 1 8.329 0.020 . 1 . . . . . 66 GLY H . 52589 1 243 . 1 . 1 68 68 GLY CA C 13 45.470 0.3 . 1 . . . . . 66 GLY CA . 52589 1 244 . 1 . 1 68 68 GLY N N 15 106.133 0.3 . 1 . . . . . 66 GLY N . 52589 1 245 . 1 . 1 69 69 THR H H 1 7.718 0.020 . 1 . . . . . 67 THR H . 52589 1 246 . 1 . 1 69 69 THR CA C 13 63.162 0.3 . 1 . . . . . 67 THR CA . 52589 1 247 . 1 . 1 69 69 THR CB C 13 70.399 0.3 . 1 . . . . . 67 THR CB . 52589 1 248 . 1 . 1 69 69 THR N N 15 111.443 0.3 . 1 . . . . . 67 THR N . 52589 1 249 . 1 . 1 70 70 GLY H H 1 9.846 0.020 . 1 . . . . . 68 GLY H . 52589 1 250 . 1 . 1 70 70 GLY CA C 13 45.385 0.3 . 1 . . . . . 68 GLY CA . 52589 1 251 . 1 . 1 70 70 GLY N N 15 114.052 0.3 . 1 . . . . . 68 GLY N . 52589 1 252 . 1 . 1 71 71 ARG H H 1 7.988 0.020 . 1 . . . . . 69 ARG H . 52589 1 253 . 1 . 1 71 71 ARG CA C 13 54.080 0.3 . 1 . . . . . 69 ARG CA . 52589 1 254 . 1 . 1 71 71 ARG CB C 13 34.208 0.3 . 1 . . . . . 69 ARG CB . 52589 1 255 . 1 . 1 71 71 ARG N N 15 120.435 0.3 . 1 . . . . . 69 ARG N . 52589 1 256 . 1 . 1 72 72 ILE H H 1 8.723 0.020 . 1 . . . . . 70 ILE H . 52589 1 257 . 1 . 1 72 72 ILE CA C 13 58.043 0.3 . 1 . . . . . 70 ILE CA . 52589 1 258 . 1 . 1 72 72 ILE CB C 13 39.508 0.3 . 1 . . . . . 70 ILE CB . 52589 1 259 . 1 . 1 72 72 ILE N N 15 113.735 0.3 . 1 . . . . . 70 ILE N . 52589 1 260 . 1 . 1 75 75 GLY H H 1 8.879 0.020 . 1 . . . . . 73 GLY H . 52589 1 261 . 1 . 1 75 75 GLY CA C 13 45.426 0.3 . 1 . . . . . 73 GLY CA . 52589 1 262 . 1 . 1 75 75 GLY N N 15 111.553 0.3 . 1 . . . . . 73 GLY N . 52589 1 263 . 1 . 1 76 76 GLN H H 1 8.239 0.020 . 1 . . . . . 74 GLN H . 52589 1 264 . 1 . 1 76 76 GLN CA C 13 55.866 0.3 . 1 . . . . . 74 GLN CA . 52589 1 265 . 1 . 1 76 76 GLN CB C 13 29.329 0.3 . 1 . . . . . 74 GLN CB . 52589 1 266 . 1 . 1 76 76 GLN N N 15 119.780 0.3 . 1 . . . . . 74 GLN N . 52589 1 267 . 1 . 1 77 77 GLU H H 1 8.925 0.020 . 1 . . . . . 75 GLU H . 52589 1 268 . 1 . 1 77 77 GLU CA C 13 58.043 0.3 . 1 . . . . . 75 GLU CA . 52589 1 269 . 1 . 1 77 77 GLU CB C 13 29.329 0.3 . 1 . . . . . 75 GLU CB . 52589 1 270 . 1 . 1 77 77 GLU N N 15 121.708 0.3 . 1 . . . . . 75 GLU N . 52589 1 271 . 1 . 1 78 78 ASN H H 1 8.364 0.020 . 1 . . . . . 76 ASN H . 52589 1 272 . 1 . 1 78 78 ASN CA C 13 53.600 0.3 . 1 . . . . . 76 ASN CA . 52589 1 273 . 1 . 1 78 78 ASN CB C 13 38.530 0.3 . 1 . . . . . 76 ASN CB . 52589 1 274 . 1 . 1 78 78 ASN N N 15 118.204 0.3 . 1 . . . . . 76 ASN N . 52589 1 275 . 1 . 1 79 79 GLN H H 1 8.148 0.020 . 1 . . . . . 77 GLN H . 52589 1 276 . 1 . 1 79 79 GLN CA C 13 56.121 0.3 . 1 . . . . . 77 GLN CA . 52589 1 277 . 1 . 1 79 79 GLN CB C 13 29.225 0.3 . 1 . . . . . 77 GLN CB . 52589 1 278 . 1 . 1 79 79 GLN N N 15 119.637 0.3 . 1 . . . . . 77 GLN N . 52589 1 279 . 1 . 1 80 80 LEU H H 1 8.096 0.020 . 1 . . . . . 78 LEU H . 52589 1 280 . 1 . 1 80 80 LEU CA C 13 55.291 0.3 . 1 . . . . . 78 LEU CA . 52589 1 281 . 1 . 1 80 80 LEU CB C 13 42.193 0.3 . 1 . . . . . 78 LEU CB . 52589 1 282 . 1 . 1 80 80 LEU N N 15 121.925 0.3 . 1 . . . . . 78 LEU N . 52589 1 283 . 1 . 1 81 81 VAL H H 1 7.947 0.020 . 1 . . . . . 79 VAL H . 52589 1 284 . 1 . 1 81 81 VAL CA C 13 62.279 0.3 . 1 . . . . . 79 VAL CA . 52589 1 285 . 1 . 1 81 81 VAL CB C 13 32.742 0.3 . 1 . . . . . 79 VAL CB . 52589 1 286 . 1 . 1 81 81 VAL N N 15 119.749 0.3 . 1 . . . . . 79 VAL N . 52589 1 287 . 1 . 1 82 82 ALA H H 1 8.168 0.020 . 1 . . . . . 80 ALA H . 52589 1 288 . 1 . 1 82 82 ALA CA C 13 52.065 0.3 . 1 . . . . . 80 ALA CA . 52589 1 289 . 1 . 1 82 82 ALA CB C 13 19.292 0.3 . 1 . . . . . 80 ALA CB . 52589 1 290 . 1 . 1 82 82 ALA N N 15 126.208 0.3 . 1 . . . . . 80 ALA N . 52589 1 291 . 1 . 1 83 83 LEU H H 1 8.060 0.020 . 1 . . . . . 81 LEU H . 52589 1 292 . 1 . 1 83 83 LEU CA C 13 54.960 0.3 . 1 . . . . . 81 LEU CA . 52589 1 293 . 1 . 1 83 83 LEU CB C 13 42.253 0.3 . 1 . . . . . 81 LEU CB . 52589 1 294 . 1 . 1 83 83 LEU N N 15 120.867 0.3 . 1 . . . . . 81 LEU N . 52589 1 295 . 1 . 1 84 84 ILE H H 1 8.031 0.020 . 1 . . . . . 82 ILE H . 52589 1 296 . 1 . 1 84 84 ILE CA C 13 58.403 0.3 . 1 . . . . . 82 ILE CA . 52589 1 297 . 1 . 1 84 84 ILE CB C 13 38.470 0.3 . 1 . . . . . 82 ILE CB . 52589 1 298 . 1 . 1 84 84 ILE N N 15 123.035 0.3 . 1 . . . . . 82 ILE N . 52589 1 299 . 1 . 1 87 87 SER H H 1 8.069 0.020 . 1 . . . . . 85 SER H . 52589 1 300 . 1 . 1 87 87 SER CA C 13 58.337 0.3 . 1 . . . . . 85 SER CA . 52589 1 301 . 1 . 1 87 87 SER CB C 13 63.750 0.3 . 1 . . . . . 85 SER CB . 52589 1 302 . 1 . 1 87 87 SER N N 15 116.451 0.3 . 1 . . . . . 85 SER N . 52589 1 303 . 1 . 1 88 88 ASP H H 1 8.229 0.020 . 1 . . . . . 86 ASP H . 52589 1 304 . 1 . 1 88 88 ASP CA C 13 54.412 0.3 . 1 . . . . . 86 ASP CA . 52589 1 305 . 1 . 1 88 88 ASP CB C 13 41.055 0.3 . 1 . . . . . 86 ASP CB . 52589 1 306 . 1 . 1 88 88 ASP N N 15 122.508 0.3 . 1 . . . . . 86 ASP N . 52589 1 307 . 1 . 1 89 89 GLN H H 1 8.338 0.020 . 1 . . . . . 87 GLN H . 52589 1 308 . 1 . 1 89 89 GLN CA C 13 56.709 0.3 . 1 . . . . . 87 GLN CA . 52589 1 309 . 1 . 1 89 89 GLN CB C 13 28.800 0.3 . 1 . . . . . 87 GLN CB . 52589 1 310 . 1 . 1 89 89 GLN N N 15 121.030 0.3 . 1 . . . . . 87 GLN N . 52589 1 311 . 1 . 1 90 90 ARG H H 1 8.270 0.020 . 1 . . . . . 88 ARG H . 52589 1 312 . 1 . 1 90 90 ARG CA C 13 56.753 0.3 . 1 . . . . . 88 ARG CA . 52589 1 313 . 1 . 1 90 90 ARG CB C 13 30.330 0.3 . 1 . . . . . 88 ARG CB . 52589 1 314 . 1 . 1 90 90 ARG N N 15 120.045 0.3 . 1 . . . . . 88 ARG N . 52589 1 315 . 1 . 1 91 91 LEU H H 1 7.891 0.020 . 1 . . . . . 89 LEU H . 52589 1 316 . 1 . 1 91 91 LEU CA C 13 55.207 0.3 . 1 . . . . . 89 LEU CA . 52589 1 317 . 1 . 1 91 91 LEU CB C 13 42.274 0.3 . 1 . . . . . 89 LEU CB . 52589 1 318 . 1 . 1 91 91 LEU N N 15 121.155 0.3 . 1 . . . . . 89 LEU N . 52589 1 319 . 1 . 1 92 92 ARG H H 1 7.947 0.020 . 1 . . . . . 90 ARG H . 52589 1 320 . 1 . 1 92 92 ARG CA C 13 53.248 0.3 . 1 . . . . . 90 ARG CA . 52589 1 321 . 1 . 1 92 92 ARG CB C 13 31.588 0.3 . 1 . . . . . 90 ARG CB . 52589 1 322 . 1 . 1 92 92 ARG N N 15 120.433 0.3 . 1 . . . . . 90 ARG N . 52589 1 323 . 1 . 1 94 94 ARG H H 1 8.470 0.020 . 1 . . . . . 92 ARG H . 52589 1 324 . 1 . 1 94 94 ARG CA C 13 55.925 0.3 . 1 . . . . . 92 ARG CA . 52589 1 325 . 1 . 1 94 94 ARG CB C 13 30.859 0.3 . 1 . . . . . 92 ARG CB . 52589 1 326 . 1 . 1 94 94 ARG N N 15 121.670 0.3 . 1 . . . . . 92 ARG N . 52589 1 327 . 1 . 1 95 95 ARG H H 1 8.491 0.020 . 1 . . . . . 93 ARG H . 52589 1 328 . 1 . 1 95 95 ARG CA C 13 55.923 0.3 . 1 . . . . . 93 ARG CA . 52589 1 329 . 1 . 1 95 95 ARG CB C 13 30.919 0.3 . 1 . . . . . 93 ARG CB . 52589 1 330 . 1 . 1 95 95 ARG N N 15 122.739 0.3 . 1 . . . . . 93 ARG N . 52589 1 331 . 1 . 1 96 96 THR H H 1 8.279 0.020 . 1 . . . . . 94 THR H . 52589 1 332 . 1 . 1 96 96 THR CA C 13 61.685 0.3 . 1 . . . . . 94 THR CA . 52589 1 333 . 1 . 1 96 96 THR CB C 13 69.866 0.3 . 1 . . . . . 94 THR CB . 52589 1 334 . 1 . 1 96 96 THR N N 15 115.727 0.3 . 1 . . . . . 94 THR N . 52589 1 335 . 1 . 1 97 97 LYS H H 1 7.964 0.020 . 1 . . . . . 95 LYS H . 52589 1 336 . 1 . 1 97 97 LYS CA C 13 57.925 0.3 . 1 . . . . . 95 LYS CA . 52589 1 337 . 1 . 1 97 97 LYS CB C 13 33.566 0.3 . 1 . . . . . 95 LYS CB . 52589 1 338 . 1 . 1 97 97 LYS N N 15 127.934 0.3 . 1 . . . . . 95 LYS N . 52589 1 stop_ save_