################################### # 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 52001 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name KRAS4a_GDP.str _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 0.015 _Assigned_chem_shift_list.Chem_shift_13C_err 0.15 _Assigned_chem_shift_list.Chem_shift_15N_err 0.15 _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 ; The generic precision in measuring standard protein 3D experiments: 0.01-0.02 ppm for 1H and 0.1-0.2 ppm for 13C and 15N. ; _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' . . . 52001 1 2 '3D CBCA(CO)NH' . . . 52001 1 3 '3D HNCACB' . . . 52001 1 4 '3D C(CO)NH' . . . 52001 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 . . 52001 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 1 1 MET H H 1 8.719 0.01 . 1 . . . . . 1 MET H . 52001 1 2 . 1 . 1 1 1 MET C C 13 175.492 0.00 . 1 . . . . . 1 MET C . 52001 1 3 . 1 . 1 1 1 MET CA C 13 55.556 0.01 . 1 . . . . . 1 MET CA . 52001 1 4 . 1 . 1 1 1 MET CB C 13 34.119 0.00 . 1 . . . . . 1 MET CB . 52001 1 5 . 1 . 1 1 1 MET N N 15 122.797 0.02 . 1 . . . . . 1 MET N . 52001 1 6 . 1 . 1 2 2 THR H H 1 8.621 0.00 . 1 . . . . . 2 THR H . 52001 1 7 . 1 . 1 2 2 THR C C 13 172.226 0.00 . 1 . . . . . 2 THR C . 52001 1 8 . 1 . 1 2 2 THR CA C 13 63.166 0.00 . 1 . . . . . 2 THR CA . 52001 1 9 . 1 . 1 2 2 THR N N 15 122.203 0.02 . 1 . . . . . 2 THR N . 52001 1 10 . 1 . 1 3 3 GLU H H 1 8.338 0.01 . 1 . . . . . 3 GLU H . 52001 1 11 . 1 . 1 3 3 GLU C C 13 175.428 0.00 . 1 . . . . . 3 GLU C . 52001 1 12 . 1 . 1 3 3 GLU CA C 13 54.474 0.00 . 1 . . . . . 3 GLU CA . 52001 1 13 . 1 . 1 3 3 GLU N N 15 126.113 0.03 . 1 . . . . . 3 GLU N . 52001 1 14 . 1 . 1 4 4 TYR H H 1 8.667 0.00 . 1 . . . . . 4 TYR H . 52001 1 15 . 1 . 1 4 4 TYR C C 13 174.157 0.00 . 1 . . . . . 4 TYR C . 52001 1 16 . 1 . 1 4 4 TYR CA C 13 57.269 0.00 . 1 . . . . . 4 TYR CA . 52001 1 17 . 1 . 1 4 4 TYR N N 15 121.343 0.07 . 1 . . . . . 4 TYR N . 52001 1 18 . 1 . 1 5 5 LYS H H 1 9.139 0.00 . 1 . . . . . 5 LYS H . 52001 1 19 . 1 . 1 5 5 LYS C C 13 175.309 0.00 . 1 . . . . . 5 LYS C . 52001 1 20 . 1 . 1 5 5 LYS CA C 13 55.555 0.00 . 1 . . . . . 5 LYS CA . 52001 1 21 . 1 . 1 5 5 LYS N N 15 124.413 0.08 . 1 . . . . . 5 LYS N . 52001 1 22 . 1 . 1 6 6 LEU H H 1 9.423 0.00 . 1 . . . . . 6 LEU H . 52001 1 23 . 1 . 1 6 6 LEU C C 13 175.595 0.04 . 1 . . . . . 6 LEU C . 52001 1 24 . 1 . 1 6 6 LEU CA C 13 52.762 0.00 . 1 . . . . . 6 LEU CA . 52001 1 25 . 1 . 1 6 6 LEU N N 15 126.235 0.09 . 1 . . . . . 6 LEU N . 52001 1 26 . 1 . 1 7 7 VAL H H 1 7.958 0.02 . 1 . . . . . 7 VAL H . 52001 1 27 . 1 . 1 7 7 VAL C C 13 174.159 0.02 . 1 . . . . . 7 VAL C . 52001 1 28 . 1 . 1 7 7 VAL CA C 13 61.179 0.00 . 1 . . . . . 7 VAL CA . 52001 1 29 . 1 . 1 7 7 VAL N N 15 120.766 0.18 . 1 . . . . . 7 VAL N . 52001 1 30 . 1 . 1 8 8 VAL H H 1 8.904 0.00 . 1 . . . . . 8 VAL H . 52001 1 31 . 1 . 1 8 8 VAL C C 13 175.477 0.00 . 1 . . . . . 8 VAL C . 52001 1 32 . 1 . 1 8 8 VAL CA C 13 62.168 0.00 . 1 . . . . . 8 VAL CA . 52001 1 33 . 1 . 1 8 8 VAL N N 15 128.970 0.00 . 1 . . . . . 8 VAL N . 52001 1 34 . 1 . 1 9 9 VAL H H 1 9.167 0.00 . 1 . . . . . 9 VAL H . 52001 1 35 . 1 . 1 9 9 VAL C C 13 172.802 0.01 . 1 . . . . . 9 VAL C . 52001 1 36 . 1 . 1 9 9 VAL CA C 13 59.269 0.00 . 1 . . . . . 9 VAL CA . 52001 1 37 . 1 . 1 9 9 VAL N N 15 120.626 0.04 . 1 . . . . . 9 VAL N . 52001 1 38 . 1 . 1 10 10 GLY H H 1 7.160 0.03 . 1 . . . . . 10 GLY H . 52001 1 39 . 1 . 1 10 10 GLY C C 13 172.634 0.00 . 1 . . . . . 10 GLY C . 52001 1 40 . 1 . 1 10 10 GLY CA C 13 43.769 0.00 . 1 . . . . . 10 GLY CA . 52001 1 41 . 1 . 1 10 10 GLY N N 15 107.617 0.10 . 1 . . . . . 10 GLY N . 52001 1 42 . 1 . 1 11 11 ALA H H 1 9.222 0.00 . 1 . . . . . 11 ALA H . 52001 1 43 . 1 . 1 11 11 ALA C C 13 177.456 0.09 . 1 . . . . . 11 ALA C . 52001 1 44 . 1 . 1 11 11 ALA CA C 13 52.564 0.00 . 1 . . . . . 11 ALA CA . 52001 1 45 . 1 . 1 11 11 ALA N N 15 123.615 0.04 . 1 . . . . . 11 ALA N . 52001 1 46 . 1 . 1 12 12 GLY H H 1 8.625 0.01 . 1 . . . . . 12 GLY H . 52001 1 47 . 1 . 1 12 12 GLY C C 13 175.858 0.08 . 1 . . . . . 12 GLY C . 52001 1 48 . 1 . 1 12 12 GLY CA C 13 47.060 0.00 . 1 . . . . . 12 GLY CA . 52001 1 49 . 1 . 1 12 12 GLY N N 15 106.351 0.07 . 1 . . . . . 12 GLY N . 52001 1 50 . 1 . 1 13 13 GLY H H 1 10.459 0.00 . 1 . . . . . 13 GLY H . 52001 1 51 . 1 . 1 13 13 GLY C C 13 175.260 0.00 . 1 . . . . . 13 GLY C . 52001 1 52 . 1 . 1 13 13 GLY CA C 13 46.335 0.00 . 1 . . . . . 13 GLY CA . 52001 1 53 . 1 . 1 13 13 GLY N N 15 114.704 0.02 . 1 . . . . . 13 GLY N . 52001 1 54 . 1 . 1 14 14 VAL H H 1 7.676 0.00 . 1 . . . . . 14 VAL H . 52001 1 55 . 1 . 1 14 14 VAL C C 13 174.462 0.00 . 1 . . . . . 14 VAL C . 52001 1 56 . 1 . 1 14 14 VAL CA C 13 62.702 0.00 . 1 . . . . . 14 VAL CA . 52001 1 57 . 1 . 1 14 14 VAL N N 15 113.332 0.01 . 1 . . . . . 14 VAL N . 52001 1 58 . 1 . 1 15 15 GLY H H 1 8.604 0.00 . 1 . . . . . 15 GLY H . 52001 1 59 . 1 . 1 15 15 GLY C C 13 173.894 0.00 . 1 . . . . . 15 GLY C . 52001 1 60 . 1 . 1 15 15 GLY CA C 13 46.172 0.00 . 1 . . . . . 15 GLY CA . 52001 1 61 . 1 . 1 15 15 GLY N N 15 109.696 0.00 . 1 . . . . . 15 GLY N . 52001 1 62 . 1 . 1 16 16 LYS H H 1 10.602 0.00 . 1 . . . . . 16 LYS H . 52001 1 63 . 1 . 1 16 16 LYS C C 13 179.727 0.00 . 1 . . . . . 16 LYS C . 52001 1 64 . 1 . 1 16 16 LYS CA C 13 61.259 0.00 . 1 . . . . . 16 LYS CA . 52001 1 65 . 1 . 1 16 16 LYS N N 15 125.561 0.01 . 1 . . . . . 16 LYS N . 52001 1 66 . 1 . 1 17 17 SER H H 1 9.300 0.00 . 1 . . . . . 17 SER H . 52001 1 67 . 1 . 1 17 17 SER C C 13 175.739 0.00 . 1 . . . . . 17 SER C . 52001 1 68 . 1 . 1 17 17 SER CA C 13 61.425 0.00 . 1 . . . . . 17 SER CA . 52001 1 69 . 1 . 1 17 17 SER N N 15 120.077 0.00 . 1 . . . . . 17 SER N . 52001 1 70 . 1 . 1 18 18 ALA H H 1 9.066 0.00 . 1 . . . . . 18 ALA H . 52001 1 71 . 1 . 1 18 18 ALA C C 13 181.826 0.35 . 1 . . . . . 18 ALA C . 52001 1 72 . 1 . 1 18 18 ALA CA C 13 54.426 0.00 . 1 . . . . . 18 ALA CA . 52001 1 73 . 1 . 1 18 18 ALA N N 15 125.342 0.03 . 1 . . . . . 18 ALA N . 52001 1 74 . 1 . 1 19 19 LEU H H 1 8.878 0.00 . 1 . . . . . 19 LEU H . 52001 1 75 . 1 . 1 19 19 LEU C C 13 177.596 0.01 . 1 . . . . . 19 LEU C . 52001 1 76 . 1 . 1 19 19 LEU CA C 13 58.825 0.00 . 1 . . . . . 19 LEU CA . 52001 1 77 . 1 . 1 19 19 LEU N N 15 119.504 0.00 . 1 . . . . . 19 LEU N . 52001 1 78 . 1 . 1 20 20 THR H H 1 7.676 0.00 . 1 . . . . . 20 THR H . 52001 1 79 . 1 . 1 20 20 THR C C 13 175.878 0.00 . 1 . . . . . 20 THR C . 52001 1 80 . 1 . 1 20 20 THR CA C 13 68.144 0.00 . 1 . . . . . 20 THR CA . 52001 1 81 . 1 . 1 20 20 THR N N 15 116.416 0.03 . 1 . . . . . 20 THR N . 52001 1 82 . 1 . 1 21 21 ILE H H 1 8.849 0.01 . 1 . . . . . 21 ILE H . 52001 1 83 . 1 . 1 21 21 ILE C C 13 178.178 0.93 . 1 . . . . . 21 ILE C . 52001 1 84 . 1 . 1 21 21 ILE CA C 13 64.885 0.00 . 1 . . . . . 21 ILE CA . 52001 1 85 . 1 . 1 21 21 ILE N N 15 120.558 0.01 . 1 . . . . . 21 ILE N . 52001 1 86 . 1 . 1 22 22 GLN H H 1 7.807 0.00 . 1 . . . . . 22 GLN H . 52001 1 87 . 1 . 1 22 22 GLN C C 13 179.361 0.17 . 1 . . . . . 22 GLN C . 52001 1 88 . 1 . 1 22 22 GLN CA C 13 59.047 0.00 . 1 . . . . . 22 GLN CA . 52001 1 89 . 1 . 1 22 22 GLN CB C 13 29.547 0.00 . 1 . . . . . 22 GLN CB . 52001 1 90 . 1 . 1 22 22 GLN N N 15 120.684 0.04 . 1 . . . . . 22 GLN N . 52001 1 91 . 1 . 1 23 23 LEU H H 1 7.479 0.00 . 1 . . . . . 23 LEU H . 52001 1 92 . 1 . 1 23 23 LEU C C 13 178.257 0.00 . 1 . . . . . 23 LEU C . 52001 1 93 . 1 . 1 23 23 LEU CA C 13 58.020 0.08 . 1 . . . . . 23 LEU CA . 52001 1 94 . 1 . 1 23 23 LEU CB C 13 40.854 0.02 . 1 . . . . . 23 LEU CB . 52001 1 95 . 1 . 1 23 23 LEU N N 15 120.609 0.05 . 1 . . . . . 23 LEU N . 52001 1 96 . 1 . 1 24 24 ILE H H 1 7.963 0.00 . 1 . . . . . 24 ILE H . 52001 1 97 . 1 . 1 24 24 ILE C C 13 177.552 0.00 . 1 . . . . . 24 ILE C . 52001 1 98 . 1 . 1 24 24 ILE CA C 13 62.034 0.09 . 1 . . . . . 24 ILE CA . 52001 1 99 . 1 . 1 24 24 ILE CB C 13 37.157 0.04 . 1 . . . . . 24 ILE CB . 52001 1 100 . 1 . 1 24 24 ILE N N 15 114.311 0.13 . 1 . . . . . 24 ILE N . 52001 1 101 . 1 . 1 25 25 GLN H H 1 8.976 0.00 . 1 . . . . . 25 GLN H . 52001 1 102 . 1 . 1 25 25 GLN C C 13 176.305 0.00 . 1 . . . . . 25 GLN C . 52001 1 103 . 1 . 1 25 25 GLN CA C 13 55.295 0.00 . 1 . . . . . 25 GLN CA . 52001 1 104 . 1 . 1 25 25 GLN N N 15 115.981 0.04 . 1 . . . . . 25 GLN N . 52001 1 105 . 1 . 1 26 26 ASN H H 1 7.916 0.00 . 1 . . . . . 26 ASN H . 52001 1 106 . 1 . 1 26 26 ASN C C 13 174.056 0.00 . 1 . . . . . 26 ASN C . 52001 1 107 . 1 . 1 26 26 ASN CA C 13 54.492 0.00 . 1 . . . . . 26 ASN CA . 52001 1 108 . 1 . 1 26 26 ASN CB C 13 37.260 0.05 . 1 . . . . . 26 ASN CB . 52001 1 109 . 1 . 1 26 26 ASN N N 15 116.294 0.05 . 1 . . . . . 26 ASN N . 52001 1 110 . 1 . 1 27 27 HIS H H 1 6.768 0.00 . 1 . . . . . 27 HIS H . 52001 1 111 . 1 . 1 27 27 HIS CA C 13 54.640 0.02 . 1 . . . . . 27 HIS CA . 52001 1 112 . 1 . 1 27 27 HIS CB C 13 32.776 0.18 . 1 . . . . . 27 HIS CB . 52001 1 113 . 1 . 1 27 27 HIS N N 15 111.559 0.23 . 1 . . . . . 27 HIS N . 52001 1 114 . 1 . 1 28 28 PHE H H 1 8.551 0.10 . 1 . . . . . 28 PHE H . 52001 1 115 . 1 . 1 28 28 PHE C C 13 174.658 0.00 . 1 . . . . . 28 PHE C . 52001 1 116 . 1 . 1 28 28 PHE CA C 13 55.329 0.00 . 1 . . . . . 28 PHE CA . 52001 1 117 . 1 . 1 28 28 PHE CB C 13 40.046 0.00 . 1 . . . . . 28 PHE CB . 52001 1 118 . 1 . 1 28 28 PHE N N 15 122.113 0.18 . 1 . . . . . 28 PHE N . 52001 1 119 . 1 . 1 29 29 VAL H H 1 7.647 0.02 . 1 . . . . . 29 VAL H . 52001 1 120 . 1 . 1 29 29 VAL C C 13 173.473 0.00 . 1 . . . . . 29 VAL C . 52001 1 121 . 1 . 1 29 29 VAL CA C 13 60.065 0.00 . 1 . . . . . 29 VAL CA . 52001 1 122 . 1 . 1 29 29 VAL N N 15 125.638 0.05 . 1 . . . . . 29 VAL N . 52001 1 123 . 1 . 1 30 30 ASP H H 1 7.795 0.01 . 1 . . . . . 30 ASP H . 52001 1 124 . 1 . 1 30 30 ASP C C 13 176.219 0.00 . 1 . . . . . 30 ASP C . 52001 1 125 . 1 . 1 30 30 ASP CA C 13 54.657 0.00 . 1 . . . . . 30 ASP CA . 52001 1 126 . 1 . 1 30 30 ASP N N 15 122.418 0.05 . 1 . . . . . 30 ASP N . 52001 1 127 . 1 . 1 31 31 GLU H H 1 7.743 0.00 . 1 . . . . . 31 GLU H . 52001 1 128 . 1 . 1 31 31 GLU C C 13 174.420 0.00 . 1 . . . . . 31 GLU C . 52001 1 129 . 1 . 1 31 31 GLU CA C 13 55.593 0.00 . 1 . . . . . 31 GLU CA . 52001 1 130 . 1 . 1 31 31 GLU N N 15 119.304 0.03 . 1 . . . . . 31 GLU N . 52001 1 131 . 1 . 1 32 32 TYR H H 1 8.816 0.00 . 1 . . . . . 32 TYR H . 52001 1 132 . 1 . 1 32 32 TYR C C 13 175.340 0.00 . 1 . . . . . 32 TYR C . 52001 1 133 . 1 . 1 32 32 TYR CA C 13 58.814 0.00 . 1 . . . . . 32 TYR CA . 52001 1 134 . 1 . 1 32 32 TYR N N 15 125.680 0.04 . 1 . . . . . 32 TYR N . 52001 1 135 . 1 . 1 33 33 ASP H H 1 7.871 0.00 . 1 . . . . . 33 ASP H . 52001 1 136 . 1 . 1 33 33 ASP N N 15 128.876 0.01 . 1 . . . . . 33 ASP N . 52001 1 137 . 1 . 1 34 34 PRO C C 13 178.531 0.00 . 1 . . . . . 34 PRO C . 52001 1 138 . 1 . 1 34 34 PRO CA C 13 63.896 0.00 . 1 . . . . . 34 PRO CA . 52001 1 139 . 1 . 1 35 35 THR H H 1 8.989 0.01 . 1 . . . . . 35 THR H . 52001 1 140 . 1 . 1 35 35 THR C C 13 174.634 0.00 . 1 . . . . . 35 THR C . 52001 1 141 . 1 . 1 35 35 THR CA C 13 62.149 0.00 . 1 . . . . . 35 THR CA . 52001 1 142 . 1 . 1 35 35 THR N N 15 109.980 0.06 . 1 . . . . . 35 THR N . 52001 1 143 . 1 . 1 36 36 ILE H H 1 6.852 0.00 . 1 . . . . . 36 ILE H . 52001 1 144 . 1 . 1 36 36 ILE C C 13 174.838 0.00 . 1 . . . . . 36 ILE C . 52001 1 145 . 1 . 1 36 36 ILE CA C 13 62.081 0.00 . 1 . . . . . 36 ILE CA . 52001 1 146 . 1 . 1 36 36 ILE N N 15 120.976 0.01 . 1 . . . . . 36 ILE N . 52001 1 147 . 1 . 1 37 37 GLU H H 1 8.401 0.01 . 1 . . . . . 37 GLU H . 52001 1 148 . 1 . 1 37 37 GLU C C 13 174.291 0.00 . 1 . . . . . 37 GLU C . 52001 1 149 . 1 . 1 37 37 GLU CA C 13 54.575 0.00 . 1 . . . . . 37 GLU CA . 52001 1 150 . 1 . 1 37 37 GLU N N 15 131.627 0.04 . 1 . . . . . 37 GLU N . 52001 1 151 . 1 . 1 38 38 ASP H H 1 8.171 0.00 . 1 . . . . . 38 ASP H . 52001 1 152 . 1 . 1 38 38 ASP C C 13 173.395 0.00 . 1 . . . . . 38 ASP C . 52001 1 153 . 1 . 1 38 38 ASP CA C 13 52.605 0.00 . 1 . . . . . 38 ASP CA . 52001 1 154 . 1 . 1 38 38 ASP N N 15 124.275 0.02 . 1 . . . . . 38 ASP N . 52001 1 155 . 1 . 1 39 39 SER H H 1 8.374 0.00 . 1 . . . . . 39 SER H . 52001 1 156 . 1 . 1 39 39 SER C C 13 173.412 0.00 . 1 . . . . . 39 SER C . 52001 1 157 . 1 . 1 39 39 SER CA C 13 55.933 0.00 . 1 . . . . . 39 SER CA . 52001 1 158 . 1 . 1 39 39 SER CB C 13 65.930 0.00 . 1 . . . . . 39 SER CB . 52001 1 159 . 1 . 1 39 39 SER N N 15 113.934 0.00 . 1 . . . . . 39 SER N . 52001 1 160 . 1 . 1 40 40 TYR H H 1 9.113 0.00 . 1 . . . . . 40 TYR H . 52001 1 161 . 1 . 1 40 40 TYR C C 13 174.305 0.00 . 1 . . . . . 40 TYR C . 52001 1 162 . 1 . 1 40 40 TYR CA C 13 56.968 0.00 . 1 . . . . . 40 TYR CA . 52001 1 163 . 1 . 1 40 40 TYR CB C 13 43.242 0.02 . 1 . . . . . 40 TYR CB . 52001 1 164 . 1 . 1 40 40 TYR N N 15 121.551 0.04 . 1 . . . . . 40 TYR N . 52001 1 165 . 1 . 1 41 41 ARG H H 1 8.424 0.00 . 1 . . . . . 41 ARG H . 52001 1 166 . 1 . 1 41 41 ARG C C 13 176.291 0.00 . 1 . . . . . 41 ARG C . 52001 1 167 . 1 . 1 41 41 ARG CA C 13 54.233 0.01 . 1 . . . . . 41 ARG CA . 52001 1 168 . 1 . 1 41 41 ARG CB C 13 33.954 0.00 . 1 . . . . . 41 ARG CB . 52001 1 169 . 1 . 1 41 41 ARG N N 15 120.346 0.10 . 1 . . . . . 41 ARG N . 52001 1 170 . 1 . 1 42 42 LYS H H 1 8.659 0.02 . 1 . . . . . 42 LYS H . 52001 1 171 . 1 . 1 42 42 LYS C C 13 173.648 0.00 . 1 . . . . . 42 LYS C . 52001 1 172 . 1 . 1 42 42 LYS CA C 13 55.693 0.05 . 1 . . . . . 42 LYS CA . 52001 1 173 . 1 . 1 42 42 LYS CB C 13 38.130 0.02 . 1 . . . . . 42 LYS CB . 52001 1 174 . 1 . 1 42 42 LYS N N 15 122.351 0.08 . 1 . . . . . 42 LYS N . 52001 1 175 . 1 . 1 43 43 GLN H H 1 8.827 0.01 . 1 . . . . . 43 GLN H . 52001 1 176 . 1 . 1 43 43 GLN C C 13 175.254 0.00 . 1 . . . . . 43 GLN C . 52001 1 177 . 1 . 1 43 43 GLN CA C 13 55.343 0.00 . 1 . . . . . 43 GLN CA . 52001 1 178 . 1 . 1 43 43 GLN CB C 13 29.814 0.00 . 1 . . . . . 43 GLN CB . 52001 1 179 . 1 . 1 43 43 GLN N N 15 128.860 0.03 . 1 . . . . . 43 GLN N . 52001 1 180 . 1 . 1 44 44 VAL H H 1 9.109 0.00 . 1 . . . . . 44 VAL H . 52001 1 181 . 1 . 1 44 44 VAL C C 13 173.157 0.00 . 1 . . . . . 44 VAL C . 52001 1 182 . 1 . 1 44 44 VAL CA C 13 59.560 0.00 . 1 . . . . . 44 VAL CA . 52001 1 183 . 1 . 1 44 44 VAL CB C 13 36.119 0.00 . 1 . . . . . 44 VAL CB . 52001 1 184 . 1 . 1 44 44 VAL N N 15 121.619 0.05 . 1 . . . . . 44 VAL N . 52001 1 185 . 1 . 1 45 45 VAL H H 1 8.067 0.00 . 1 . . . . . 45 VAL H . 52001 1 186 . 1 . 1 45 45 VAL C C 13 175.723 0.00 . 1 . . . . . 45 VAL C . 52001 1 187 . 1 . 1 45 45 VAL CA C 13 61.636 0.00 . 1 . . . . . 45 VAL CA . 52001 1 188 . 1 . 1 45 45 VAL N N 15 121.883 0.01 . 1 . . . . . 45 VAL N . 52001 1 189 . 1 . 1 46 46 ILE H H 1 8.341 0.01 . 1 . . . . . 46 ILE H . 52001 1 190 . 1 . 1 46 46 ILE C C 13 176.600 0.00 . 1 . . . . . 46 ILE C . 52001 1 191 . 1 . 1 46 46 ILE CA C 13 60.377 0.00 . 1 . . . . . 46 ILE CA . 52001 1 192 . 1 . 1 46 46 ILE N N 15 126.082 0.03 . 1 . . . . . 46 ILE N . 52001 1 193 . 1 . 1 47 47 ASP H H 1 9.534 0.01 . 1 . . . . . 47 ASP H . 52001 1 194 . 1 . 1 47 47 ASP C C 13 176.194 0.00 . 1 . . . . . 47 ASP C . 52001 1 195 . 1 . 1 47 47 ASP CA C 13 55.294 0.00 . 1 . . . . . 47 ASP CA . 52001 1 196 . 1 . 1 47 47 ASP N N 15 130.189 0.03 . 1 . . . . . 47 ASP N . 52001 1 197 . 1 . 1 48 48 GLY H H 1 8.266 0.01 . 1 . . . . . 48 GLY H . 52001 1 198 . 1 . 1 48 48 GLY C C 13 173.090 0.00 . 1 . . . . . 48 GLY C . 52001 1 199 . 1 . 1 48 48 GLY CA C 13 45.366 0.00 . 1 . . . . . 48 GLY CA . 52001 1 200 . 1 . 1 48 48 GLY N N 15 103.435 0.05 . 1 . . . . . 48 GLY N . 52001 1 201 . 1 . 1 49 49 GLU H H 1 7.710 0.00 . 1 . . . . . 49 GLU H . 52001 1 202 . 1 . 1 49 49 GLU C C 13 175.527 0.00 . 1 . . . . . 49 GLU C . 52001 1 203 . 1 . 1 49 49 GLU CA C 13 54.749 0.00 . 1 . . . . . 49 GLU CA . 52001 1 204 . 1 . 1 49 49 GLU N N 15 122.860 0.02 . 1 . . . . . 49 GLU N . 52001 1 205 . 1 . 1 50 50 THR H H 1 8.962 0.01 . 1 . . . . . 50 THR H . 52001 1 206 . 1 . 1 50 50 THR C C 13 173.557 0.00 . 1 . . . . . 50 THR C . 52001 1 207 . 1 . 1 50 50 THR CA C 13 63.836 0.00 . 1 . . . . . 50 THR CA . 52001 1 208 . 1 . 1 50 50 THR N N 15 125.713 0.02 . 1 . . . . . 50 THR N . 52001 1 209 . 1 . 1 51 51 CYS H H 1 9.382 0.00 . 1 . . . . . 51 CYS H . 52001 1 210 . 1 . 1 51 51 CYS C C 13 171.461 0.00 . 1 . . . . . 51 CYS C . 52001 1 211 . 1 . 1 51 51 CYS CA C 13 56.538 0.00 . 1 . . . . . 51 CYS CA . 52001 1 212 . 1 . 1 51 51 CYS N N 15 124.879 0.03 . 1 . . . . . 51 CYS N . 52001 1 213 . 1 . 1 52 52 LEU H H 1 8.835 0.00 . 1 . . . . . 52 LEU H . 52001 1 214 . 1 . 1 52 52 LEU C C 13 175.194 0.00 . 1 . . . . . 52 LEU C . 52001 1 215 . 1 . 1 52 52 LEU CA C 13 53.460 0.00 . 1 . . . . . 52 LEU CA . 52001 1 216 . 1 . 1 52 52 LEU N N 15 122.727 0.02 . 1 . . . . . 52 LEU N . 52001 1 217 . 1 . 1 53 53 LEU H H 1 9.027 0.00 . 1 . . . . . 53 LEU H . 52001 1 218 . 1 . 1 53 53 LEU C C 13 174.457 0.00 . 1 . . . . . 53 LEU C . 52001 1 219 . 1 . 1 53 53 LEU CA C 13 53.598 0.00 . 1 . . . . . 53 LEU CA . 52001 1 220 . 1 . 1 53 53 LEU N N 15 124.011 0.04 . 1 . . . . . 53 LEU N . 52001 1 221 . 1 . 1 54 54 ASP H H 1 8.607 0.00 . 1 . . . . . 54 ASP H . 52001 1 222 . 1 . 1 54 54 ASP C C 13 174.999 0.00 . 1 . . . . . 54 ASP C . 52001 1 223 . 1 . 1 54 54 ASP CA C 13 53.073 0.00 . 1 . . . . . 54 ASP CA . 52001 1 224 . 1 . 1 54 54 ASP N N 15 125.322 0.03 . 1 . . . . . 54 ASP N . 52001 1 225 . 1 . 1 55 55 ILE H H 1 9.233 0.00 . 1 . . . . . 55 ILE H . 52001 1 226 . 1 . 1 55 55 ILE C C 13 174.819 0.00 . 1 . . . . . 55 ILE C . 52001 1 227 . 1 . 1 55 55 ILE CA C 13 60.248 0.00 . 1 . . . . . 55 ILE CA . 52001 1 228 . 1 . 1 55 55 ILE N N 15 123.799 0.06 . 1 . . . . . 55 ILE N . 52001 1 229 . 1 . 1 56 56 LEU H H 1 8.692 0.00 . 1 . . . . . 56 LEU H . 52001 1 230 . 1 . 1 56 56 LEU C C 13 173.701 0.00 . 1 . . . . . 56 LEU C . 52001 1 231 . 1 . 1 56 56 LEU CA C 13 54.089 0.00 . 1 . . . . . 56 LEU CA . 52001 1 232 . 1 . 1 56 56 LEU N N 15 127.820 0.04 . 1 . . . . . 56 LEU N . 52001 1 233 . 1 . 1 57 57 ASP H H 1 8.524 0.00 . 1 . . . . . 57 ASP H . 52001 1 234 . 1 . 1 57 57 ASP C C 13 175.498 0.00 . 1 . . . . . 57 ASP C . 52001 1 235 . 1 . 1 57 57 ASP CA C 13 53.229 0.00 . 1 . . . . . 57 ASP CA . 52001 1 236 . 1 . 1 57 57 ASP N N 15 129.120 0.04 . 1 . . . . . 57 ASP N . 52001 1 237 . 1 . 1 58 58 THR H H 1 6.802 0.00 . 1 . . . . . 58 THR H . 52001 1 238 . 1 . 1 58 58 THR C C 13 173.793 0.00 . 1 . . . . . 58 THR C . 52001 1 239 . 1 . 1 58 58 THR CA C 13 61.641 0.03 . 1 . . . . . 58 THR CA . 52001 1 240 . 1 . 1 58 58 THR N N 15 110.194 0.03 . 1 . . . . . 58 THR N . 52001 1 241 . 1 . 1 59 59 ALA H H 1 10.451 3.67 . 1 . . . . . 59 ALA H . 52001 1 242 . 1 . 1 59 59 ALA C C 13 178.264 0.12 . 1 . . . . . 59 ALA C . 52001 1 243 . 1 . 1 59 59 ALA CA C 13 51.723 0.01 . 1 . . . . . 59 ALA CA . 52001 1 244 . 1 . 1 59 59 ALA N N 15 121.503 0.03 . 1 . . . . . 59 ALA N . 52001 1 245 . 1 . 1 60 60 GLY H H 1 8.300 0.03 . 1 . . . . . 60 GLY H . 52001 1 246 . 1 . 1 60 60 GLY C C 13 174.978 0.00 . 1 . . . . . 60 GLY C . 52001 1 247 . 1 . 1 60 60 GLY CA C 13 46.204 0.00 . 1 . . . . . 60 GLY CA . 52001 1 248 . 1 . 1 60 60 GLY N N 15 108.028 0.07 . 1 . . . . . 60 GLY N . 52001 1 249 . 1 . 1 61 61 GLN H H 1 8.578 0.01 . 1 . . . . . 61 GLN H . 52001 1 250 . 1 . 1 61 61 GLN C C 13 176.375 0.01 . 1 . . . . . 61 GLN C . 52001 1 251 . 1 . 1 61 61 GLN CA C 13 56.188 0.00 . 1 . . . . . 61 GLN CA . 52001 1 252 . 1 . 1 61 61 GLN N N 15 119.154 0.02 . 1 . . . . . 61 GLN N . 52001 1 253 . 1 . 1 62 62 GLU H H 1 8.755 0.01 . 1 . . . . . 62 GLU H . 52001 1 254 . 1 . 1 62 62 GLU C C 13 176.806 0.00 . 1 . . . . . 62 GLU C . 52001 1 255 . 1 . 1 62 62 GLU CA C 13 57.721 0.02 . 1 . . . . . 62 GLU CA . 52001 1 256 . 1 . 1 62 62 GLU N N 15 120.708 0.06 . 1 . . . . . 62 GLU N . 52001 1 257 . 1 . 1 63 63 GLU H H 1 8.312 0.00 . 1 . . . . . 63 GLU H . 52001 1 258 . 1 . 1 63 63 GLU C C 13 175.941 0.00 . 1 . . . . . 63 GLU C . 52001 1 259 . 1 . 1 63 63 GLU CA C 13 56.736 0.00 . 1 . . . . . 63 GLU CA . 52001 1 260 . 1 . 1 63 63 GLU N N 15 120.124 0.02 . 1 . . . . . 63 GLU N . 52001 1 261 . 1 . 1 64 64 TYR H H 1 8.264 0.00 . 1 . . . . . 64 TYR H . 52001 1 262 . 1 . 1 64 64 TYR C C 13 175.668 0.00 . 1 . . . . . 64 TYR C . 52001 1 263 . 1 . 1 64 64 TYR CA C 13 58.183 0.00 . 1 . . . . . 64 TYR CA . 52001 1 264 . 1 . 1 64 64 TYR N N 15 121.035 0.03 . 1 . . . . . 64 TYR N . 52001 1 265 . 1 . 1 65 65 SER H H 1 7.896 0.01 . 1 . . . . . 65 SER H . 52001 1 266 . 1 . 1 65 65 SER C C 13 174.409 0.00 . 1 . . . . . 65 SER C . 52001 1 267 . 1 . 1 65 65 SER CA C 13 60.392 0.02 . 1 . . . . . 65 SER CA . 52001 1 268 . 1 . 1 65 65 SER CB C 13 64.127 0.00 . 1 . . . . . 65 SER CB . 52001 1 269 . 1 . 1 65 65 SER N N 15 119.648 0.02 . 1 . . . . . 65 SER N . 52001 1 270 . 1 . 1 66 66 ALA H H 1 8.765 0.01 . 1 . . . . . 66 ALA H . 52001 1 271 . 1 . 1 66 66 ALA C C 13 180.016 0.00 . 1 . . . . . 66 ALA C . 52001 1 272 . 1 . 1 66 66 ALA CA C 13 54.754 0.06 . 1 . . . . . 66 ALA CA . 52001 1 273 . 1 . 1 66 66 ALA CB C 13 18.279 0.02 . 1 . . . . . 66 ALA CB . 52001 1 274 . 1 . 1 66 66 ALA N N 15 128.716 0.04 . 1 . . . . . 66 ALA N . 52001 1 275 . 1 . 1 67 67 MET H H 1 8.221 0.00 . 1 . . . . . 67 MET H . 52001 1 276 . 1 . 1 67 67 MET C C 13 177.476 0.00 . 1 . . . . . 67 MET C . 52001 1 277 . 1 . 1 67 67 MET CA C 13 57.656 0.00 . 1 . . . . . 67 MET CA . 52001 1 278 . 1 . 1 67 67 MET CB C 13 32.582 0.06 . 1 . . . . . 67 MET CB . 52001 1 279 . 1 . 1 67 67 MET N N 15 117.566 0.09 . 1 . . . . . 67 MET N . 52001 1 280 . 1 . 1 68 68 ARG H H 1 7.853 0.00 . 1 . . . . . 68 ARG H . 52001 1 281 . 1 . 1 68 68 ARG C C 13 177.897 0.00 . 1 . . . . . 68 ARG C . 52001 1 282 . 1 . 1 68 68 ARG CA C 13 59.008 0.00 . 1 . . . . . 68 ARG CA . 52001 1 283 . 1 . 1 68 68 ARG CB C 13 29.795 0.01 . 1 . . . . . 68 ARG CB . 52001 1 284 . 1 . 1 68 68 ARG N N 15 120.886 0.02 . 1 . . . . . 68 ARG N . 52001 1 285 . 1 . 1 69 69 ASP H H 1 8.118 0.00 . 1 . . . . . 69 ASP H . 52001 1 286 . 1 . 1 69 69 ASP C C 13 177.997 0.00 . 1 . . . . . 69 ASP C . 52001 1 287 . 1 . 1 69 69 ASP CA C 13 57.580 0.00 . 1 . . . . . 69 ASP CA . 52001 1 288 . 1 . 1 69 69 ASP CB C 13 40.896 0.00 . 1 . . . . . 69 ASP CB . 52001 1 289 . 1 . 1 69 69 ASP N N 15 118.635 0.04 . 1 . . . . . 69 ASP N . 52001 1 290 . 1 . 1 70 70 GLN H H 1 7.839 0.00 . 1 . . . . . 70 GLN H . 52001 1 291 . 1 . 1 70 70 GLN C C 13 179.292 0.00 . 1 . . . . . 70 GLN C . 52001 1 292 . 1 . 1 70 70 GLN CA C 13 59.780 0.81 . 1 . . . . . 70 GLN CA . 52001 1 293 . 1 . 1 70 70 GLN CB C 13 28.238 0.03 . 1 . . . . . 70 GLN CB . 52001 1 294 . 1 . 1 70 70 GLN CG C 13 33.502 0.00 . 1 . . . . . 70 GLN CG . 52001 1 295 . 1 . 1 70 70 GLN N N 15 117.562 0.04 . 1 . . . . . 70 GLN N . 52001 1 296 . 1 . 1 71 71 TYR H H 1 8.206 0.01 . 1 . . . . . 71 TYR H . 52001 1 297 . 1 . 1 71 71 TYR C C 13 178.605 0.00 . 1 . . . . . 71 TYR C . 52001 1 298 . 1 . 1 71 71 TYR CA C 13 60.737 0.03 . 1 . . . . . 71 TYR CA . 52001 1 299 . 1 . 1 71 71 TYR CB C 13 37.971 0.01 . 1 . . . . . 71 TYR CB . 52001 1 300 . 1 . 1 71 71 TYR N N 15 119.599 0.04 . 1 . . . . . 71 TYR N . 52001 1 301 . 1 . 1 72 72 MET H H 1 8.294 0.02 . 1 . . . . . 72 MET H . 52001 1 302 . 1 . 1 72 72 MET C C 13 176.970 0.00 . 1 . . . . . 72 MET C . 52001 1 303 . 1 . 1 72 72 MET CA C 13 58.464 0.00 . 1 . . . . . 72 MET CA . 52001 1 304 . 1 . 1 72 72 MET N N 15 118.896 0.02 . 1 . . . . . 72 MET N . 52001 1 305 . 1 . 1 73 73 ARG H H 1 7.965 0.00 . 1 . . . . . 73 ARG H . 52001 1 306 . 1 . 1 73 73 ARG C C 13 178.637 0.20 . 1 . . . . . 73 ARG C . 52001 1 307 . 1 . 1 73 73 ARG CA C 13 59.612 0.00 . 1 . . . . . 73 ARG CA . 52001 1 308 . 1 . 1 73 73 ARG N N 15 115.766 0.05 . 1 . . . . . 73 ARG N . 52001 1 309 . 1 . 1 74 74 THR H H 1 7.811 0.01 . 1 . . . . . 74 THR H . 52001 1 310 . 1 . 1 74 74 THR C C 13 175.560 0.00 . 1 . . . . . 74 THR C . 52001 1 311 . 1 . 1 74 74 THR CA C 13 62.592 0.00 . 1 . . . . . 74 THR CA . 52001 1 312 . 1 . 1 74 74 THR N N 15 108.146 0.16 . 1 . . . . . 74 THR N . 52001 1 313 . 1 . 1 75 75 GLY H H 1 7.871 0.00 . 1 . . . . . 75 GLY H . 52001 1 314 . 1 . 1 75 75 GLY C C 13 172.486 0.00 . 1 . . . . . 75 GLY C . 52001 1 315 . 1 . 1 75 75 GLY CA C 13 46.259 0.00 . 1 . . . . . 75 GLY CA . 52001 1 316 . 1 . 1 75 75 GLY N N 15 109.428 0.13 . 1 . . . . . 75 GLY N . 52001 1 317 . 1 . 1 76 76 GLU H H 1 8.701 0.00 . 1 . . . . . 76 GLU H . 52001 1 318 . 1 . 1 76 76 GLU C C 13 176.247 0.00 . 1 . . . . . 76 GLU C . 52001 1 319 . 1 . 1 76 76 GLU CA C 13 56.588 0.00 . 1 . . . . . 76 GLU CA . 52001 1 320 . 1 . 1 76 76 GLU N N 15 121.888 0.02 . 1 . . . . . 76 GLU N . 52001 1 321 . 1 . 1 77 77 GLY H H 1 7.176 0.00 . 1 . . . . . 77 GLY H . 52001 1 322 . 1 . 1 77 77 GLY C C 13 170.805 0.00 . 1 . . . . . 77 GLY C . 52001 1 323 . 1 . 1 77 77 GLY CA C 13 45.544 0.00 . 1 . . . . . 77 GLY CA . 52001 1 324 . 1 . 1 77 77 GLY N N 15 100.899 0.07 . 1 . . . . . 77 GLY N . 52001 1 325 . 1 . 1 78 78 PHE H H 1 8.184 0.01 . 1 . . . . . 78 PHE H . 52001 1 326 . 1 . 1 78 78 PHE C C 13 173.516 0.00 . 1 . . . . . 78 PHE C . 52001 1 327 . 1 . 1 78 78 PHE CA C 13 56.897 0.00 . 1 . . . . . 78 PHE CA . 52001 1 328 . 1 . 1 78 78 PHE N N 15 121.261 0.03 . 1 . . . . . 78 PHE N . 52001 1 329 . 1 . 1 79 79 LEU H H 1 9.254 0.00 . 1 . . . . . 79 LEU H . 52001 1 330 . 1 . 1 79 79 LEU C C 13 174.688 0.00 . 1 . . . . . 79 LEU C . 52001 1 331 . 1 . 1 79 79 LEU CA C 13 53.826 0.01 . 1 . . . . . 79 LEU CA . 52001 1 332 . 1 . 1 79 79 LEU N N 15 127.405 0.04 . 1 . . . . . 79 LEU N . 52001 1 333 . 1 . 1 80 80 CYS H H 1 8.766 0.01 . 1 . . . . . 80 CYS H . 52001 1 334 . 1 . 1 80 80 CYS C C 13 172.793 0.00 . 1 . . . . . 80 CYS C . 52001 1 335 . 1 . 1 80 80 CYS CA C 13 57.802 0.00 . 1 . . . . . 80 CYS CA . 52001 1 336 . 1 . 1 80 80 CYS N N 15 125.000 0.01 . 1 . . . . . 80 CYS N . 52001 1 337 . 1 . 1 81 81 VAL H H 1 9.000 0.00 . 1 . . . . . 81 VAL H . 52001 1 338 . 1 . 1 81 81 VAL C C 13 174.992 0.00 . 1 . . . . . 81 VAL C . 52001 1 339 . 1 . 1 81 81 VAL CA C 13 61.324 0.00 . 1 . . . . . 81 VAL CA . 52001 1 340 . 1 . 1 81 81 VAL N N 15 126.229 0.02 . 1 . . . . . 81 VAL N . 52001 1 341 . 1 . 1 82 82 PHE H H 1 9.352 0.00 . 1 . . . . . 82 PHE H . 52001 1 342 . 1 . 1 82 82 PHE C C 13 171.304 0.00 . 1 . . . . . 82 PHE C . 52001 1 343 . 1 . 1 82 82 PHE CA C 13 55.278 0.00 . 1 . . . . . 82 PHE CA . 52001 1 344 . 1 . 1 82 82 PHE N N 15 123.721 0.02 . 1 . . . . . 82 PHE N . 52001 1 345 . 1 . 1 83 83 ALA H H 1 8.806 0.00 . 1 . . . . . 83 ALA H . 52001 1 346 . 1 . 1 83 83 ALA C C 13 179.298 0.00 . 1 . . . . . 83 ALA C . 52001 1 347 . 1 . 1 83 83 ALA CA C 13 49.834 0.00 . 1 . . . . . 83 ALA CA . 52001 1 348 . 1 . 1 83 83 ALA N N 15 121.513 0.01 . 1 . . . . . 83 ALA N . 52001 1 349 . 1 . 1 84 84 ILE H H 1 8.406 0.00 . 1 . . . . . 84 ILE H . 52001 1 350 . 1 . 1 84 84 ILE C C 13 174.057 0.00 . 1 . . . . . 84 ILE C . 52001 1 351 . 1 . 1 84 84 ILE CA C 13 63.615 0.00 . 1 . . . . . 84 ILE CA . 52001 1 352 . 1 . 1 84 84 ILE N N 15 113.419 0.07 . 1 . . . . . 84 ILE N . 52001 1 353 . 1 . 1 85 85 ASN H H 1 7.924 0.00 . 1 . . . . . 85 ASN H . 52001 1 354 . 1 . 1 85 85 ASN C C 13 174.549 0.00 . 1 . . . . . 85 ASN C . 52001 1 355 . 1 . 1 85 85 ASN CA C 13 52.245 0.01 . 1 . . . . . 85 ASN CA . 52001 1 356 . 1 . 1 85 85 ASN N N 15 117.181 0.01 . 1 . . . . . 85 ASN N . 52001 1 357 . 1 . 1 86 86 ASN H H 1 7.882 0.01 . 1 . . . . . 86 ASN H . 52001 1 358 . 1 . 1 86 86 ASN N N 15 119.173 0.02 . 1 . . . . . 86 ASN N . 52001 1 359 . 1 . 1 87 87 THR C C 13 176.083 0.00 . 1 . . . . . 87 THR C . 52001 1 360 . 1 . 1 87 87 THR CA C 13 66.818 0.00 . 1 . . . . . 87 THR CA . 52001 1 361 . 1 . 1 88 88 LYS H H 1 8.456 0.01 . 1 . . . . . 88 LYS H . 52001 1 362 . 1 . 1 88 88 LYS C C 13 178.102 0.00 . 1 . . . . . 88 LYS C . 52001 1 363 . 1 . 1 88 88 LYS CA C 13 59.546 0.03 . 1 . . . . . 88 LYS CA . 52001 1 364 . 1 . 1 88 88 LYS CB C 13 31.393 0.00 . 1 . . . . . 88 LYS CB . 52001 1 365 . 1 . 1 88 88 LYS N N 15 124.157 0.05 . 1 . . . . . 88 LYS N . 52001 1 366 . 1 . 1 89 89 SER H H 1 8.108 0.00 . 1 . . . . . 89 SER H . 52001 1 367 . 1 . 1 89 89 SER C C 13 175.781 0.00 . 1 . . . . . 89 SER C . 52001 1 368 . 1 . 1 89 89 SER CA C 13 61.835 0.00 . 1 . . . . . 89 SER CA . 52001 1 369 . 1 . 1 89 89 SER CB C 13 63.772 0.04 . 1 . . . . . 89 SER CB . 52001 1 370 . 1 . 1 89 89 SER N N 15 114.282 0.03 . 1 . . . . . 89 SER N . 52001 1 371 . 1 . 1 90 90 PHE H H 1 7.429 0.00 . 1 . . . . . 90 PHE H . 52001 1 372 . 1 . 1 90 90 PHE C C 13 177.295 0.00 . 1 . . . . . 90 PHE C . 52001 1 373 . 1 . 1 90 90 PHE CA C 13 59.859 0.00 . 1 . . . . . 90 PHE CA . 52001 1 374 . 1 . 1 90 90 PHE CB C 13 40.242 0.00 . 1 . . . . . 90 PHE CB . 52001 1 375 . 1 . 1 90 90 PHE N N 15 124.589 0.02 . 1 . . . . . 90 PHE N . 52001 1 376 . 1 . 1 91 91 GLU H H 1 8.470 0.01 . 1 . . . . . 91 GLU H . 52001 1 377 . 1 . 1 91 91 GLU C C 13 179.499 0.00 . 1 . . . . . 91 GLU C . 52001 1 378 . 1 . 1 91 91 GLU CA C 13 59.132 0.00 . 1 . . . . . 91 GLU CA . 52001 1 379 . 1 . 1 91 91 GLU N N 15 121.918 0.01 . 1 . . . . . 91 GLU N . 52001 1 380 . 1 . 1 92 92 ASP H H 1 8.482 0.01 . 1 . . . . . 92 ASP H . 52001 1 381 . 1 . 1 92 92 ASP C C 13 177.695 0.00 . 1 . . . . . 92 ASP C . 52001 1 382 . 1 . 1 92 92 ASP CA C 13 56.118 0.00 . 1 . . . . . 92 ASP CA . 52001 1 383 . 1 . 1 92 92 ASP CB C 13 41.271 0.00 . 1 . . . . . 92 ASP CB . 52001 1 384 . 1 . 1 92 92 ASP N N 15 116.874 0.08 . 1 . . . . . 92 ASP N . 52001 1 385 . 1 . 1 93 93 ILE H H 1 7.616 0.00 . 1 . . . . . 93 ILE H . 52001 1 386 . 1 . 1 93 93 ILE C C 13 177.410 0.00 . 1 . . . . . 93 ILE C . 52001 1 387 . 1 . 1 93 93 ILE CA C 13 62.643 0.02 . 1 . . . . . 93 ILE CA . 52001 1 388 . 1 . 1 93 93 ILE N N 15 120.661 0.04 . 1 . . . . . 93 ILE N . 52001 1 389 . 1 . 1 94 94 HIS H H 1 7.690 0.03 . 1 . . . . . 94 HIS H . 52001 1 390 . 1 . 1 94 94 HIS C C 13 177.071 0.00 . 1 . . . . . 94 HIS C . 52001 1 391 . 1 . 1 94 94 HIS CA C 13 60.062 0.00 . 1 . . . . . 94 HIS CA . 52001 1 392 . 1 . 1 94 94 HIS N N 15 116.951 0.06 . 1 . . . . . 94 HIS N . 52001 1 393 . 1 . 1 95 95 HIS H H 1 7.208 0.00 . 1 . . . . . 95 HIS H . 52001 1 394 . 1 . 1 95 95 HIS C C 13 178.350 0.00 . 1 . . . . . 95 HIS C . 52001 1 395 . 1 . 1 95 95 HIS CA C 13 58.781 0.00 . 1 . . . . . 95 HIS CA . 52001 1 396 . 1 . 1 95 95 HIS CB C 13 29.477 0.11 . 1 . . . . . 95 HIS CB . 52001 1 397 . 1 . 1 95 95 HIS N N 15 117.147 0.07 . 1 . . . . . 95 HIS N . 52001 1 398 . 1 . 1 96 96 TYR H H 1 7.684 0.01 . 1 . . . . . 96 TYR H . 52001 1 399 . 1 . 1 96 96 TYR C C 13 177.705 0.00 . 1 . . . . . 96 TYR C . 52001 1 400 . 1 . 1 96 96 TYR CA C 13 63.119 0.01 . 1 . . . . . 96 TYR CA . 52001 1 401 . 1 . 1 96 96 TYR CB C 13 37.811 0.00 . 1 . . . . . 96 TYR CB . 52001 1 402 . 1 . 1 96 96 TYR N N 15 118.699 0.03 . 1 . . . . . 96 TYR N . 52001 1 403 . 1 . 1 97 97 ARG H H 1 8.506 0.01 . 1 . . . . . 97 ARG H . 52001 1 404 . 1 . 1 97 97 ARG C C 13 177.513 0.00 . 1 . . . . . 97 ARG C . 52001 1 405 . 1 . 1 97 97 ARG CA C 13 60.022 0.00 . 1 . . . . . 97 ARG CA . 52001 1 406 . 1 . 1 97 97 ARG CB C 13 28.840 0.04 . 1 . . . . . 97 ARG CB . 52001 1 407 . 1 . 1 97 97 ARG N N 15 118.789 0.05 . 1 . . . . . 97 ARG N . 52001 1 408 . 1 . 1 98 98 GLU H H 1 7.939 0.01 . 1 . . . . . 98 GLU H . 52001 1 409 . 1 . 1 98 98 GLU C C 13 178.911 0.00 . 1 . . . . . 98 GLU C . 52001 1 410 . 1 . 1 98 98 GLU CA C 13 59.114 0.07 . 1 . . . . . 98 GLU CA . 52001 1 411 . 1 . 1 98 98 GLU CB C 13 29.180 0.00 . 1 . . . . . 98 GLU CB . 52001 1 412 . 1 . 1 98 98 GLU N N 15 117.532 0.05 . 1 . . . . . 98 GLU N . 52001 1 413 . 1 . 1 99 99 GLN H H 1 7.829 0.00 . 1 . . . . . 99 GLN H . 52001 1 414 . 1 . 1 99 99 GLN C C 13 177.844 0.00 . 1 . . . . . 99 GLN C . 52001 1 415 . 1 . 1 99 99 GLN CA C 13 58.985 0.00 . 1 . . . . . 99 GLN CA . 52001 1 416 . 1 . 1 99 99 GLN CB C 13 28.376 0.01 . 1 . . . . . 99 GLN CB . 52001 1 417 . 1 . 1 99 99 GLN N N 15 119.483 0.04 . 1 . . . . . 99 GLN N . 52001 1 418 . 1 . 1 100 100 ILE H H 1 7.800 0.00 . 1 . . . . . 100 ILE H . 52001 1 419 . 1 . 1 100 100 ILE C C 13 177.168 0.00 . 1 . . . . . 100 ILE C . 52001 1 420 . 1 . 1 100 100 ILE CA C 13 65.383 0.00 . 1 . . . . . 100 ILE CA . 52001 1 421 . 1 . 1 100 100 ILE CB C 13 37.941 0.02 . 1 . . . . . 100 ILE CB . 52001 1 422 . 1 . 1 100 100 ILE N N 15 119.961 0.03 . 1 . . . . . 100 ILE N . 52001 1 423 . 1 . 1 101 101 LYS H H 1 7.824 0.01 . 1 . . . . . 101 LYS H . 52001 1 424 . 1 . 1 101 101 LYS C C 13 179.331 0.00 . 1 . . . . . 101 LYS C . 52001 1 425 . 1 . 1 101 101 LYS CA C 13 59.861 0.10 . 1 . . . . . 101 LYS CA . 52001 1 426 . 1 . 1 101 101 LYS CB C 13 32.275 0.01 . 1 . . . . . 101 LYS CB . 52001 1 427 . 1 . 1 101 101 LYS N N 15 117.388 0.03 . 1 . . . . . 101 LYS N . 52001 1 428 . 1 . 1 102 102 ARG H H 1 7.740 0.00 . 1 . . . . . 102 ARG H . 52001 1 429 . 1 . 1 102 102 ARG C C 13 179.441 0.00 . 1 . . . . . 102 ARG C . 52001 1 430 . 1 . 1 102 102 ARG CA C 13 59.048 0.02 . 1 . . . . . 102 ARG CA . 52001 1 431 . 1 . 1 102 102 ARG CB C 13 30.073 0.00 . 1 . . . . . 102 ARG CB . 52001 1 432 . 1 . 1 102 102 ARG N N 15 117.682 0.04 . 1 . . . . . 102 ARG N . 52001 1 433 . 1 . 1 103 103 VAL H H 1 8.054 0.02 . 1 . . . . . 103 VAL H . 52001 1 434 . 1 . 1 103 103 VAL C C 13 177.702 0.00 . 1 . . . . . 103 VAL C . 52001 1 435 . 1 . 1 103 103 VAL CA C 13 65.211 0.02 . 1 . . . . . 103 VAL CA . 52001 1 436 . 1 . 1 103 103 VAL CB C 13 31.821 0.00 . 1 . . . . . 103 VAL CB . 52001 1 437 . 1 . 1 103 103 VAL N N 15 118.238 0.04 . 1 . . . . . 103 VAL N . 52001 1 438 . 1 . 1 104 104 LYS H H 1 8.038 0.01 . 1 . . . . . 104 LYS H . 52001 1 439 . 1 . 1 104 104 LYS C C 13 176.109 0.00 . 1 . . . . . 104 LYS C . 52001 1 440 . 1 . 1 104 104 LYS CA C 13 54.946 0.02 . 1 . . . . . 104 LYS CA . 52001 1 441 . 1 . 1 104 104 LYS CB C 13 30.980 0.07 . 1 . . . . . 104 LYS CB . 52001 1 442 . 1 . 1 104 104 LYS N N 15 116.661 0.05 . 1 . . . . . 104 LYS N . 52001 1 443 . 1 . 1 105 105 ASP H H 1 7.979 0.00 . 1 . . . . . 105 ASP H . 52001 1 444 . 1 . 1 105 105 ASP C C 13 174.707 0.00 . 1 . . . . . 105 ASP C . 52001 1 445 . 1 . 1 105 105 ASP CA C 13 54.809 0.03 . 1 . . . . . 105 ASP CA . 52001 1 446 . 1 . 1 105 105 ASP CB C 13 39.918 0.00 . 1 . . . . . 105 ASP CB . 52001 1 447 . 1 . 1 105 105 ASP N N 15 120.717 0.02 . 1 . . . . . 105 ASP N . 52001 1 448 . 1 . 1 106 106 SER H H 1 7.637 0.01 . 1 . . . . . 106 SER H . 52001 1 449 . 1 . 1 106 106 SER C C 13 173.399 0.00 . 1 . . . . . 106 SER C . 52001 1 450 . 1 . 1 106 106 SER CA C 13 57.337 0.00 . 1 . . . . . 106 SER CA . 52001 1 451 . 1 . 1 106 106 SER N N 15 109.222 0.03 . 1 . . . . . 106 SER N . 52001 1 452 . 1 . 1 107 107 GLU H H 1 8.413 0.00 . 1 . . . . . 107 GLU H . 52001 1 453 . 1 . 1 107 107 GLU C C 13 176.112 0.00 . 1 . . . . . 107 GLU C . 52001 1 454 . 1 . 1 107 107 GLU CA C 13 56.617 0.00 . 1 . . . . . 107 GLU CA . 52001 1 455 . 1 . 1 107 107 GLU N N 15 121.384 0.06 . 1 . . . . . 107 GLU N . 52001 1 456 . 1 . 1 108 108 ASP H H 1 8.317 0.01 . 1 . . . . . 108 ASP H . 52001 1 457 . 1 . 1 108 108 ASP C C 13 174.270 0.00 . 1 . . . . . 108 ASP C . 52001 1 458 . 1 . 1 108 108 ASP CA C 13 53.310 0.00 . 1 . . . . . 108 ASP CA . 52001 1 459 . 1 . 1 108 108 ASP N N 15 120.150 0.01 . 1 . . . . . 108 ASP N . 52001 1 460 . 1 . 1 109 109 VAL H H 1 7.476 0.00 . 1 . . . . . 109 VAL H . 52001 1 461 . 1 . 1 109 109 VAL N N 15 120.621 0.02 . 1 . . . . . 109 VAL N . 52001 1 462 . 1 . 1 110 110 PRO C C 13 175.975 0.00 . 1 . . . . . 110 PRO C . 52001 1 463 . 1 . 1 110 110 PRO CA C 13 64.059 0.00 . 1 . . . . . 110 PRO CA . 52001 1 464 . 1 . 1 111 111 MET H H 1 8.104 0.01 . 1 . . . . . 111 MET H . 52001 1 465 . 1 . 1 111 111 MET C C 13 173.919 0.00 . 1 . . . . . 111 MET C . 52001 1 466 . 1 . 1 111 111 MET CA C 13 55.011 0.00 . 1 . . . . . 111 MET CA . 52001 1 467 . 1 . 1 111 111 MET N N 15 122.260 0.01 . 1 . . . . . 111 MET N . 52001 1 468 . 1 . 1 112 112 VAL H H 1 8.097 0.01 . 1 . . . . . 112 VAL H . 52001 1 469 . 1 . 1 112 112 VAL C C 13 173.156 0.00 . 1 . . . . . 112 VAL C . 52001 1 470 . 1 . 1 112 112 VAL CA C 13 61.189 0.00 . 1 . . . . . 112 VAL CA . 52001 1 471 . 1 . 1 112 112 VAL N N 15 118.668 0.03 . 1 . . . . . 112 VAL N . 52001 1 472 . 1 . 1 113 113 LEU H H 1 8.966 0.00 . 1 . . . . . 113 LEU H . 52001 1 473 . 1 . 1 113 113 LEU C C 13 173.702 0.00 . 1 . . . . . 113 LEU C . 52001 1 474 . 1 . 1 113 113 LEU CA C 13 53.874 0.00 . 1 . . . . . 113 LEU CA . 52001 1 475 . 1 . 1 113 113 LEU N N 15 129.052 0.01 . 1 . . . . . 113 LEU N . 52001 1 476 . 1 . 1 114 114 VAL H H 1 9.271 0.00 . 1 . . . . . 114 VAL H . 52001 1 477 . 1 . 1 114 114 VAL C C 13 173.946 0.00 . 1 . . . . . 114 VAL C . 52001 1 478 . 1 . 1 114 114 VAL CA C 13 60.089 0.01 . 1 . . . . . 114 VAL CA . 52001 1 479 . 1 . 1 114 114 VAL N N 15 128.157 0.01 . 1 . . . . . 114 VAL N . 52001 1 480 . 1 . 1 115 115 GLY H H 1 8.406 0.00 . 1 . . . . . 115 GLY H . 52001 1 481 . 1 . 1 115 115 GLY C C 13 171.340 0.00 . 1 . . . . . 115 GLY C . 52001 1 482 . 1 . 1 115 115 GLY CA C 13 45.588 0.03 . 1 . . . . . 115 GLY CA . 52001 1 483 . 1 . 1 115 115 GLY N N 15 113.469 0.03 . 1 . . . . . 115 GLY N . 52001 1 484 . 1 . 1 116 116 ASN H H 1 8.890 0.00 . 1 . . . . . 116 ASN H . 52001 1 485 . 1 . 1 116 116 ASN C C 13 174.513 0.00 . 1 . . . . . 116 ASN C . 52001 1 486 . 1 . 1 116 116 ASN CA C 13 51.558 0.00 . 1 . . . . . 116 ASN CA . 52001 1 487 . 1 . 1 116 116 ASN N N 15 121.543 0.01 . 1 . . . . . 116 ASN N . 52001 1 488 . 1 . 1 117 117 LYS H H 1 7.317 0.00 . 1 . . . . . 117 LYS H . 52001 1 489 . 1 . 1 117 117 LYS C C 13 177.247 0.00 . 1 . . . . . 117 LYS C . 52001 1 490 . 1 . 1 117 117 LYS CA C 13 57.340 0.00 . 1 . . . . . 117 LYS CA . 52001 1 491 . 1 . 1 117 117 LYS N N 15 111.883 0.05 . 1 . . . . . 117 LYS N . 52001 1 492 . 1 . 1 118 118 CYS H H 1 8.756 0.00 . 1 . . . . . 118 CYS H . 52001 1 493 . 1 . 1 118 118 CYS C C 13 173.175 0.00 . 1 . . . . . 118 CYS C . 52001 1 494 . 1 . 1 118 118 CYS CA C 13 60.519 0.00 . 1 . . . . . 118 CYS CA . 52001 1 495 . 1 . 1 118 118 CYS N N 15 114.296 0.04 . 1 . . . . . 118 CYS N . 52001 1 496 . 1 . 1 119 119 ASP H H 1 8.672 0.03 . 1 . . . . . 119 ASP H . 52001 1 497 . 1 . 1 119 119 ASP C C 13 175.656 0.00 . 1 . . . . . 119 ASP C . 52001 1 498 . 1 . 1 119 119 ASP CA C 13 54.008 0.00 . 1 . . . . . 119 ASP CA . 52001 1 499 . 1 . 1 119 119 ASP N N 15 117.748 0.03 . 1 . . . . . 119 ASP N . 52001 1 500 . 1 . 1 120 120 LEU H H 1 7.793 0.00 . 1 . . . . . 120 LEU H . 52001 1 501 . 1 . 1 120 120 LEU N N 15 121.468 0.01 . 1 . . . . . 120 LEU N . 52001 1 502 . 1 . 1 121 121 PRO C C 13 177.015 0.00 . 1 . . . . . 121 PRO C . 52001 1 503 . 1 . 1 121 121 PRO CA C 13 63.409 0.00 . 1 . . . . . 121 PRO CA . 52001 1 504 . 1 . 1 122 122 SER H H 1 7.229 0.00 . 1 . . . . . 122 SER H . 52001 1 505 . 1 . 1 122 122 SER C C 13 172.532 0.00 . 1 . . . . . 122 SER C . 52001 1 506 . 1 . 1 122 122 SER CA C 13 56.400 0.00 . 1 . . . . . 122 SER CA . 52001 1 507 . 1 . 1 122 122 SER CB C 13 62.684 0.00 . 1 . . . . . 122 SER CB . 52001 1 508 . 1 . 1 122 122 SER N N 15 113.307 0.01 . 1 . . . . . 122 SER N . 52001 1 509 . 1 . 1 123 123 ARG H H 1 7.835 0.00 . 1 . . . . . 123 ARG H . 52001 1 510 . 1 . 1 123 123 ARG C C 13 175.819 0.00 . 1 . . . . . 123 ARG C . 52001 1 511 . 1 . 1 123 123 ARG CA C 13 55.854 0.00 . 1 . . . . . 123 ARG CA . 52001 1 512 . 1 . 1 123 123 ARG CB C 13 32.843 0.00 . 1 . . . . . 123 ARG CB . 52001 1 513 . 1 . 1 123 123 ARG N N 15 119.778 0.02 . 1 . . . . . 123 ARG N . 52001 1 514 . 1 . 1 124 124 THR H H 1 9.058 0.00 . 1 . . . . . 124 THR H . 52001 1 515 . 1 . 1 124 124 THR C C 13 174.326 0.00 . 1 . . . . . 124 THR C . 52001 1 516 . 1 . 1 124 124 THR CA C 13 61.799 0.00 . 1 . . . . . 124 THR CA . 52001 1 517 . 1 . 1 124 124 THR N N 15 113.661 0.02 . 1 . . . . . 124 THR N . 52001 1 518 . 1 . 1 125 125 VAL H H 1 7.566 0.00 . 1 . . . . . 125 VAL H . 52001 1 519 . 1 . 1 125 125 VAL C C 13 175.177 0.00 . 1 . . . . . 125 VAL C . 52001 1 520 . 1 . 1 125 125 VAL CA C 13 61.414 0.00 . 1 . . . . . 125 VAL CA . 52001 1 521 . 1 . 1 125 125 VAL N N 15 124.271 0.01 . 1 . . . . . 125 VAL N . 52001 1 522 . 1 . 1 126 126 ASP H H 1 8.640 0.00 . 1 . . . . . 126 ASP H . 52001 1 523 . 1 . 1 126 126 ASP C C 13 176.583 0.00 . 1 . . . . . 126 ASP C . 52001 1 524 . 1 . 1 126 126 ASP CA C 13 54.370 0.00 . 1 . . . . . 126 ASP CA . 52001 1 525 . 1 . 1 126 126 ASP N N 15 128.749 0.01 . 1 . . . . . 126 ASP N . 52001 1 526 . 1 . 1 127 127 THR H H 1 8.767 0.00 . 1 . . . . . 127 THR H . 52001 1 527 . 1 . 1 127 127 THR C C 13 175.710 0.00 . 1 . . . . . 127 THR C . 52001 1 528 . 1 . 1 127 127 THR CA C 13 67.394 0.00 . 1 . . . . . 127 THR CA . 52001 1 529 . 1 . 1 127 127 THR CB C 13 69.274 0.00 . 1 . . . . . 127 THR CB . 52001 1 530 . 1 . 1 127 127 THR N N 15 121.975 0.02 . 1 . . . . . 127 THR N . 52001 1 531 . 1 . 1 128 128 LYS H H 1 8.423 0.00 . 1 . . . . . 128 LYS H . 52001 1 532 . 1 . 1 128 128 LYS C C 13 178.277 0.00 . 1 . . . . . 128 LYS C . 52001 1 533 . 1 . 1 128 128 LYS CA C 13 59.493 0.00 . 1 . . . . . 128 LYS CA . 52001 1 534 . 1 . 1 128 128 LYS N N 15 120.148 0.04 . 1 . . . . . 128 LYS N . 52001 1 535 . 1 . 1 129 129 GLN H H 1 7.262 0.00 . 1 . . . . . 129 GLN H . 52001 1 536 . 1 . 1 129 129 GLN C C 13 179.275 0.00 . 1 . . . . . 129 GLN C . 52001 1 537 . 1 . 1 129 129 GLN CA C 13 58.608 0.00 . 1 . . . . . 129 GLN CA . 52001 1 538 . 1 . 1 129 129 GLN N N 15 117.437 0.06 . 1 . . . . . 129 GLN N . 52001 1 539 . 1 . 1 130 130 ALA H H 1 7.092 0.00 . 1 . . . . . 130 ALA H . 52001 1 540 . 1 . 1 130 130 ALA C C 13 177.977 0.00 . 1 . . . . . 130 ALA C . 52001 1 541 . 1 . 1 130 130 ALA CA C 13 54.855 0.00 . 1 . . . . . 130 ALA CA . 52001 1 542 . 1 . 1 130 130 ALA N N 15 122.531 0.03 . 1 . . . . . 130 ALA N . 52001 1 543 . 1 . 1 131 131 GLN H H 1 8.473 0.00 . 1 . . . . . 131 GLN H . 52001 1 544 . 1 . 1 131 131 GLN C C 13 179.418 0.00 . 1 . . . . . 131 GLN C . 52001 1 545 . 1 . 1 131 131 GLN CA C 13 58.990 0.00 . 1 . . . . . 131 GLN CA . 52001 1 546 . 1 . 1 131 131 GLN N N 15 118.116 0.05 . 1 . . . . . 131 GLN N . 52001 1 547 . 1 . 1 132 132 ASP H H 1 8.500 0.00 . 1 . . . . . 132 ASP H . 52001 1 548 . 1 . 1 132 132 ASP C C 13 178.932 0.00 . 1 . . . . . 132 ASP C . 52001 1 549 . 1 . 1 132 132 ASP CA C 13 57.290 0.00 . 1 . . . . . 132 ASP CA . 52001 1 550 . 1 . 1 132 132 ASP N N 15 120.398 0.01 . 1 . . . . . 132 ASP N . 52001 1 551 . 1 . 1 133 133 LEU H H 1 7.512 0.00 . 1 . . . . . 133 LEU H . 52001 1 552 . 1 . 1 133 133 LEU C C 13 178.958 0.00 . 1 . . . . . 133 LEU C . 52001 1 553 . 1 . 1 133 133 LEU CA C 13 57.854 0.00 . 1 . . . . . 133 LEU CA . 52001 1 554 . 1 . 1 133 133 LEU N N 15 123.535 0.05 . 1 . . . . . 133 LEU N . 52001 1 555 . 1 . 1 134 134 ALA H H 1 8.266 0.00 . 1 . . . . . 134 ALA H . 52001 1 556 . 1 . 1 134 134 ALA C C 13 179.893 0.00 . 1 . . . . . 134 ALA C . 52001 1 557 . 1 . 1 134 134 ALA CA C 13 55.843 0.00 . 1 . . . . . 134 ALA CA . 52001 1 558 . 1 . 1 134 134 ALA N N 15 121.538 0.03 . 1 . . . . . 134 ALA N . 52001 1 559 . 1 . 1 135 135 ARG H H 1 8.487 0.00 . 1 . . . . . 135 ARG H . 52001 1 560 . 1 . 1 135 135 ARG C C 13 179.935 0.00 . 1 . . . . . 135 ARG C . 52001 1 561 . 1 . 1 135 135 ARG CA C 13 59.386 0.00 . 1 . . . . . 135 ARG CA . 52001 1 562 . 1 . 1 135 135 ARG CB C 13 29.800 0.00 . 1 . . . . . 135 ARG CB . 52001 1 563 . 1 . 1 135 135 ARG N N 15 118.279 0.03 . 1 . . . . . 135 ARG N . 52001 1 564 . 1 . 1 136 136 SER H H 1 7.931 0.00 . 1 . . . . . 136 SER H . 52001 1 565 . 1 . 1 136 136 SER C C 13 176.177 0.00 . 1 . . . . . 136 SER C . 52001 1 566 . 1 . 1 136 136 SER CA C 13 61.514 0.04 . 1 . . . . . 136 SER CA . 52001 1 567 . 1 . 1 136 136 SER CB C 13 62.575 0.03 . 1 . . . . . 136 SER CB . 52001 1 568 . 1 . 1 136 136 SER N N 15 117.608 0.03 . 1 . . . . . 136 SER N . 52001 1 569 . 1 . 1 137 137 TYR H H 1 7.605 0.00 . 1 . . . . . 137 TYR H . 52001 1 570 . 1 . 1 137 137 TYR C C 13 176.256 0.00 . 1 . . . . . 137 TYR C . 52001 1 571 . 1 . 1 137 137 TYR CA C 13 54.924 0.02 . 1 . . . . . 137 TYR CA . 52001 1 572 . 1 . 1 137 137 TYR CB C 13 38.867 0.00 . 1 . . . . . 137 TYR CB . 52001 1 573 . 1 . 1 137 137 TYR N N 15 119.796 0.04 . 1 . . . . . 137 TYR N . 52001 1 574 . 1 . 1 138 138 GLY H H 1 8.308 0.00 . 1 . . . . . 138 GLY H . 52001 1 575 . 1 . 1 138 138 GLY C C 13 175.108 0.00 . 1 . . . . . 138 GLY C . 52001 1 576 . 1 . 1 138 138 GLY CA C 13 46.501 0.00 . 1 . . . . . 138 GLY CA . 52001 1 577 . 1 . 1 138 138 GLY N N 15 110.955 0.02 . 1 . . . . . 138 GLY N . 52001 1 578 . 1 . 1 139 139 ILE H H 1 8.009 0.00 . 1 . . . . . 139 ILE H . 52001 1 579 . 1 . 1 139 139 ILE N N 15 112.659 0.03 . 1 . . . . . 139 ILE N . 52001 1 580 . 1 . 1 140 140 PRO C C 13 174.626 0.00 . 1 . . . . . 140 PRO C . 52001 1 581 . 1 . 1 140 140 PRO CA C 13 62.426 0.00 . 1 . . . . . 140 PRO CA . 52001 1 582 . 1 . 1 141 141 PHE H H 1 8.307 0.01 . 1 . . . . . 141 PHE H . 52001 1 583 . 1 . 1 141 141 PHE C C 13 173.849 0.00 . 1 . . . . . 141 PHE C . 52001 1 584 . 1 . 1 141 141 PHE CA C 13 54.710 0.00 . 1 . . . . . 141 PHE CA . 52001 1 585 . 1 . 1 141 141 PHE N N 15 120.155 0.02 . 1 . . . . . 141 PHE N . 52001 1 586 . 1 . 1 142 142 ILE H H 1 8.440 0.00 . 1 . . . . . 142 ILE H . 52001 1 587 . 1 . 1 142 142 ILE C C 13 172.471 0.00 . 1 . . . . . 142 ILE C . 52001 1 588 . 1 . 1 142 142 ILE CA C 13 59.618 0.00 . 1 . . . . . 142 ILE CA . 52001 1 589 . 1 . 1 142 142 ILE N N 15 130.283 0.01 . 1 . . . . . 142 ILE N . 52001 1 590 . 1 . 1 143 143 GLU H H 1 7.968 0.01 . 1 . . . . . 143 GLU H . 52001 1 591 . 1 . 1 143 143 GLU C C 13 176.324 0.00 . 1 . . . . . 143 GLU C . 52001 1 592 . 1 . 1 143 143 GLU CA C 13 55.195 0.00 . 1 . . . . . 143 GLU CA . 52001 1 593 . 1 . 1 143 143 GLU N N 15 125.536 0.01 . 1 . . . . . 143 GLU N . 52001 1 594 . 1 . 1 144 144 THR H H 1 8.656 0.00 . 1 . . . . . 144 THR H . 52001 1 595 . 1 . 1 144 144 THR C C 13 176.511 0.00 . 1 . . . . . 144 THR C . 52001 1 596 . 1 . 1 144 144 THR CA C 13 59.797 0.00 . 1 . . . . . 144 THR CA . 52001 1 597 . 1 . 1 144 144 THR N N 15 112.300 0.01 . 1 . . . . . 144 THR N . 52001 1 598 . 1 . 1 145 145 SER H H 1 8.342 0.00 . 1 . . . . . 145 SER H . 52001 1 599 . 1 . 1 145 145 SER C C 13 175.778 0.00 . 1 . . . . . 145 SER C . 52001 1 600 . 1 . 1 145 145 SER CA C 13 57.553 0.00 . 1 . . . . . 145 SER CA . 52001 1 601 . 1 . 1 145 145 SER N N 15 111.733 0.00 . 1 . . . . . 145 SER N . 52001 1 602 . 1 . 1 146 146 ALA H H 1 9.140 0.01 . 1 . . . . . 146 ALA H . 52001 1 603 . 1 . 1 146 146 ALA C C 13 176.540 0.35 . 1 . . . . . 146 ALA C . 52001 1 604 . 1 . 1 146 146 ALA CA C 13 54.818 0.00 . 1 . . . . . 146 ALA CA . 52001 1 605 . 1 . 1 146 146 ALA N N 15 132.595 0.03 . 1 . . . . . 146 ALA N . 52001 1 606 . 1 . 1 147 147 LYS H H 1 7.064 0.06 . 1 . . . . . 147 LYS H . 52001 1 607 . 1 . 1 147 147 LYS C C 13 176.937 0.00 . 1 . . . . . 147 LYS C . 52001 1 608 . 1 . 1 147 147 LYS CA C 13 58.308 0.00 . 1 . . . . . 147 LYS CA . 52001 1 609 . 1 . 1 147 147 LYS N N 15 116.286 0.07 . 1 . . . . . 147 LYS N . 52001 1 610 . 1 . 1 148 148 THR H H 1 7.736 0.02 . 1 . . . . . 148 THR H . 52001 1 611 . 1 . 1 148 148 THR C C 13 175.178 0.00 . 1 . . . . . 148 THR C . 52001 1 612 . 1 . 1 148 148 THR CA C 13 60.951 0.00 . 1 . . . . . 148 THR CA . 52001 1 613 . 1 . 1 148 148 THR N N 15 106.073 0.04 . 1 . . . . . 148 THR N . 52001 1 614 . 1 . 1 149 149 ARG H H 1 7.522 0.00 . 1 . . . . . 149 ARG H . 52001 1 615 . 1 . 1 149 149 ARG C C 13 175.168 0.00 . 1 . . . . . 149 ARG C . 52001 1 616 . 1 . 1 149 149 ARG CA C 13 58.820 0.00 . 1 . . . . . 149 ARG CA . 52001 1 617 . 1 . 1 149 149 ARG N N 15 120.273 0.04 . 1 . . . . . 149 ARG N . 52001 1 618 . 1 . 1 150 150 GLN H H 1 7.941 0.00 . 1 . . . . . 150 GLN H . 52001 1 619 . 1 . 1 150 150 GLN C C 13 175.111 0.00 . 1 . . . . . 150 GLN C . 52001 1 620 . 1 . 1 150 150 GLN CA C 13 57.241 0.00 . 1 . . . . . 150 GLN CA . 52001 1 621 . 1 . 1 150 150 GLN N N 15 122.746 0.02 . 1 . . . . . 150 GLN N . 52001 1 622 . 1 . 1 151 151 ARG H H 1 9.143 0.00 . 1 . . . . . 151 ARG H . 52001 1 623 . 1 . 1 151 151 ARG C C 13 174.310 0.02 . 1 . . . . . 151 ARG C . 52001 1 624 . 1 . 1 151 151 ARG CA C 13 58.509 0.00 . 1 . . . . . 151 ARG CA . 52001 1 625 . 1 . 1 151 151 ARG N N 15 119.474 0.03 . 1 . . . . . 151 ARG N . 52001 1 626 . 1 . 1 152 152 VAL H H 1 7.366 0.02 . 1 . . . . . 152 VAL H . 52001 1 627 . 1 . 1 152 152 VAL C C 13 177.616 0.00 . 1 . . . . . 152 VAL C . 52001 1 628 . 1 . 1 152 152 VAL CA C 13 67.874 0.00 . 1 . . . . . 152 VAL CA . 52001 1 629 . 1 . 1 152 152 VAL N N 15 119.800 0.07 . 1 . . . . . 152 VAL N . 52001 1 630 . 1 . 1 153 153 GLU H H 1 8.232 0.00 . 1 . . . . . 153 GLU H . 52001 1 631 . 1 . 1 153 153 GLU C C 13 177.386 0.00 . 1 . . . . . 153 GLU C . 52001 1 632 . 1 . 1 153 153 GLU CA C 13 60.523 0.00 . 1 . . . . . 153 GLU CA . 52001 1 633 . 1 . 1 153 153 GLU N N 15 117.120 0.02 . 1 . . . . . 153 GLU N . 52001 1 634 . 1 . 1 154 154 ASP H H 1 7.801 0.00 . 1 . . . . . 154 ASP H . 52001 1 635 . 1 . 1 154 154 ASP C C 13 179.139 0.00 . 1 . . . . . 154 ASP C . 52001 1 636 . 1 . 1 154 154 ASP CA C 13 57.131 0.00 . 1 . . . . . 154 ASP CA . 52001 1 637 . 1 . 1 154 154 ASP N N 15 114.925 0.03 . 1 . . . . . 154 ASP N . 52001 1 638 . 1 . 1 155 155 ALA H H 1 8.058 0.00 . 1 . . . . . 155 ALA H . 52001 1 639 . 1 . 1 155 155 ALA C C 13 177.546 0.00 . 1 . . . . . 155 ALA C . 52001 1 640 . 1 . 1 155 155 ALA CA C 13 56.335 0.00 . 1 . . . . . 155 ALA CA . 52001 1 641 . 1 . 1 155 155 ALA N N 15 123.543 0.04 . 1 . . . . . 155 ALA N . 52001 1 642 . 1 . 1 156 156 PHE H H 1 7.155 0.00 . 1 . . . . . 156 PHE H . 52001 1 643 . 1 . 1 156 156 PHE C C 13 178.147 0.00 . 1 . . . . . 156 PHE C . 52001 1 644 . 1 . 1 156 156 PHE CA C 13 62.879 0.00 . 1 . . . . . 156 PHE CA . 52001 1 645 . 1 . 1 156 156 PHE N N 15 112.813 0.04 . 1 . . . . . 156 PHE N . 52001 1 646 . 1 . 1 157 157 TYR H H 1 9.680 0.00 . 1 . . . . . 157 TYR H . 52001 1 647 . 1 . 1 157 157 TYR C C 13 178.934 0.00 . 1 . . . . . 157 TYR C . 52001 1 648 . 1 . 1 157 157 TYR CA C 13 58.218 0.00 . 1 . . . . . 157 TYR CA . 52001 1 649 . 1 . 1 157 157 TYR N N 15 119.540 0.02 . 1 . . . . . 157 TYR N . 52001 1 650 . 1 . 1 158 158 THR H H 1 8.416 0.00 . 1 . . . . . 158 THR H . 52001 1 651 . 1 . 1 158 158 THR C C 13 175.663 0.00 . 1 . . . . . 158 THR C . 52001 1 652 . 1 . 1 158 158 THR CA C 13 68.023 0.00 . 1 . . . . . 158 THR CA . 52001 1 653 . 1 . 1 158 158 THR N N 15 117.125 0.01 . 1 . . . . . 158 THR N . 52001 1 654 . 1 . 1 159 159 LEU H H 1 7.136 0.01 . 1 . . . . . 159 LEU H . 52001 1 655 . 1 . 1 159 159 LEU C C 13 177.544 0.00 . 1 . . . . . 159 LEU C . 52001 1 656 . 1 . 1 159 159 LEU CA C 13 58.036 0.00 . 1 . . . . . 159 LEU CA . 52001 1 657 . 1 . 1 159 159 LEU CB C 13 40.365 0.00 . 1 . . . . . 159 LEU CB . 52001 1 658 . 1 . 1 159 159 LEU N N 15 121.709 0.05 . 1 . . . . . 159 LEU N . 52001 1 659 . 1 . 1 160 160 VAL H H 1 7.690 0.00 . 1 . . . . . 160 VAL H . 52001 1 660 . 1 . 1 160 160 VAL C C 13 177.211 0.00 . 1 . . . . . 160 VAL C . 52001 1 661 . 1 . 1 160 160 VAL CA C 13 67.583 0.00 . 1 . . . . . 160 VAL CA . 52001 1 662 . 1 . 1 160 160 VAL CB C 13 30.794 0.01 . 1 . . . . . 160 VAL CB . 52001 1 663 . 1 . 1 160 160 VAL N N 15 119.546 0.03 . 1 . . . . . 160 VAL N . 52001 1 664 . 1 . 1 161 161 ARG H H 1 8.118 0.01 . 1 . . . . . 161 ARG H . 52001 1 665 . 1 . 1 161 161 ARG C C 13 179.503 0.00 . 1 . . . . . 161 ARG C . 52001 1 666 . 1 . 1 161 161 ARG CA C 13 61.025 0.03 . 1 . . . . . 161 ARG CA . 52001 1 667 . 1 . 1 161 161 ARG CB C 13 29.493 0.13 . 1 . . . . . 161 ARG CB . 52001 1 668 . 1 . 1 161 161 ARG N N 15 118.675 0.03 . 1 . . . . . 161 ARG N . 52001 1 669 . 1 . 1 162 162 GLU H H 1 8.187 0.01 . 1 . . . . . 162 GLU H . 52001 1 670 . 1 . 1 162 162 GLU C C 13 179.622 0.00 . 1 . . . . . 162 GLU C . 52001 1 671 . 1 . 1 162 162 GLU CA C 13 59.081 0.02 . 1 . . . . . 162 GLU CA . 52001 1 672 . 1 . 1 162 162 GLU CB C 13 30.397 0.01 . 1 . . . . . 162 GLU CB . 52001 1 673 . 1 . 1 162 162 GLU N N 15 119.599 0.05 . 1 . . . . . 162 GLU N . 52001 1 674 . 1 . 1 163 163 ILE H H 1 8.318 0.01 . 1 . . . . . 163 ILE H . 52001 1 675 . 1 . 1 163 163 ILE C C 13 178.005 0.00 . 1 . . . . . 163 ILE C . 52001 1 676 . 1 . 1 163 163 ILE CA C 13 66.185 0.00 . 1 . . . . . 163 ILE CA . 52001 1 677 . 1 . 1 163 163 ILE N N 15 122.075 0.07 . 1 . . . . . 163 ILE N . 52001 1 678 . 1 . 1 164 164 ARG H H 1 8.803 0.01 . 1 . . . . . 164 ARG H . 52001 1 679 . 1 . 1 164 164 ARG C C 13 179.168 0.00 . 1 . . . . . 164 ARG C . 52001 1 680 . 1 . 1 164 164 ARG CA C 13 60.330 0.00 . 1 . . . . . 164 ARG CA . 52001 1 681 . 1 . 1 164 164 ARG N N 15 119.313 0.01 . 1 . . . . . 164 ARG N . 52001 1 682 . 1 . 1 165 165 GLN H H 1 7.799 0.00 . 1 . . . . . 165 GLN H . 52001 1 683 . 1 . 1 165 165 GLN C C 13 178.645 0.00 . 1 . . . . . 165 GLN C . 52001 1 684 . 1 . 1 165 165 GLN CA C 13 58.332 0.00 . 1 . . . . . 165 GLN CA . 52001 1 685 . 1 . 1 165 165 GLN N N 15 115.793 0.01 . 1 . . . . . 165 GLN N . 52001 1 686 . 1 . 1 166 166 TYR H H 1 8.202 0.00 . 1 . . . . . 166 TYR H . 52001 1 687 . 1 . 1 166 166 TYR C C 13 178.082 0.00 . 1 . . . . . 166 TYR C . 52001 1 688 . 1 . 1 166 166 TYR CA C 13 61.348 0.00 . 1 . . . . . 166 TYR CA . 52001 1 689 . 1 . 1 166 166 TYR CB C 13 39.101 0.00 . 1 . . . . . 166 TYR CB . 52001 1 690 . 1 . 1 166 166 TYR N N 15 122.384 0.04 . 1 . . . . . 166 TYR N . 52001 1 691 . 1 . 1 167 167 ARG H H 1 8.210 0.00 . 1 . . . . . 167 ARG H . 52001 1 692 . 1 . 1 167 167 ARG C C 13 177.060 0.00 . 1 . . . . . 167 ARG C . 52001 1 693 . 1 . 1 167 167 ARG CA C 13 58.214 0.01 . 1 . . . . . 167 ARG CA . 52001 1 694 . 1 . 1 167 167 ARG CB C 13 31.138 0.00 . 1 . . . . . 167 ARG CB . 52001 1 695 . 1 . 1 167 167 ARG N N 15 117.435 0.05 . 1 . . . . . 167 ARG N . 52001 1 696 . 1 . 1 168 168 LEU H H 1 7.409 0.00 . 1 . . . . . 168 LEU H . 52001 1 697 . 1 . 1 168 168 LEU C C 13 176.689 0.00 . 1 . . . . . 168 LEU C . 52001 1 698 . 1 . 1 168 168 LEU CA C 13 55.049 0.00 . 1 . . . . . 168 LEU CA . 52001 1 699 . 1 . 1 168 168 LEU N N 15 119.021 0.01 . 1 . . . . . 168 LEU N . 52001 1 700 . 1 . 1 169 169 LYS H H 1 7.340 0.00 . 1 . . . . . 169 LYS H . 52001 1 701 . 1 . 1 169 169 LYS CA C 13 58.770 0.00 . 1 . . . . . 169 LYS CA . 52001 1 702 . 1 . 1 169 169 LYS N N 15 125.931 0.02 . 1 . . . . . 169 LYS N . 52001 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52001 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name KRAS4a_GDP.str _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 ; The protein has slow conformational exchange and there are residues with double amide peaks: K5-V9, G10-G13, S17-I24, G60, E62, Q70, M72-G75, V103, D119, S145-K147, V152, A155, T158. ; _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' . . . 52001 2 2 '3D CBCA(CO)NH' . . . 52001 2 3 '3D HNCACB' . . . 52001 2 4 '3D C(CO)NH' . . . 52001 2 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 . . 52001 2 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 5 5 LYS H H 1 9.155 0.01 . 1 . . . . . 5 LYS H . 52001 2 2 . 1 . 1 5 5 LYS N N 15 124.720 0.04 . 1 . . . . . 5 LYS N . 52001 2 3 . 1 . 1 6 6 LEU H H 1 9.509 0.04 . 1 . . . . . 6 LEU H . 52001 2 4 . 1 . 1 6 6 LEU N N 15 126.507 0.10 . 1 . . . . . 6 LEU N . 52001 2 5 . 1 . 1 7 7 VAL H H 1 7.995 0.01 . 1 . . . . . 7 VAL H . 52001 2 6 . 1 . 1 7 7 VAL N N 15 121.114 0.02 . 1 . . . . . 7 VAL N . 52001 2 7 . 1 . 1 8 8 VAL H H 1 8.990 0.04 . 1 . . . . . 8 VAL H . 52001 2 8 . 1 . 1 8 8 VAL N N 15 129.109 0.08 . 1 . . . . . 8 VAL N . 52001 2 9 . 1 . 1 9 9 VAL H H 1 9.175 0.00 . 1 . . . . . 9 VAL H . 52001 2 10 . 1 . 1 9 9 VAL N N 15 121.064 0.01 . 1 . . . . . 9 VAL N . 52001 2 11 . 1 . 1 10 10 GLY H H 1 7.210 0.01 . 1 . . . . . 10 GLY H . 52001 2 12 . 1 . 1 10 10 GLY N N 15 107.822 0.03 . 1 . . . . . 10 GLY N . 52001 2 13 . 1 . 1 12 12 GLY H H 1 8.645 0.00 . 1 . . . . . 12 GLY H . 52001 2 14 . 1 . 1 12 12 GLY N N 15 106.517 0.04 . 1 . . . . . 12 GLY N . 52001 2 15 . 1 . 1 13 13 GLY H H 1 10.562 0.05 . 1 . . . . . 13 GLY H . 52001 2 16 . 1 . 1 13 13 GLY N N 15 114.998 0.13 . 1 . . . . . 13 GLY N . 52001 2 17 . 1 . 1 17 17 SER H H 1 9.369 0.00 . 1 . . . . . 17 SER H . 52001 2 18 . 1 . 1 17 17 SER N N 15 120.618 0.01 . 1 . . . . . 17 SER N . 52001 2 19 . 1 . 1 18 18 ALA H H 1 9.553 0.00 . 1 . . . . . 18 ALA H . 52001 2 20 . 1 . 1 18 18 ALA N N 15 125.613 0.00 . 1 . . . . . 18 ALA N . 52001 2 21 . 1 . 1 19 19 LEU H H 1 9.020 0.06 . 1 . . . . . 19 LEU H . 52001 2 22 . 1 . 1 19 19 LEU N N 15 120.170 0.27 . 1 . . . . . 19 LEU N . 52001 2 23 . 1 . 1 20 20 THR H H 1 7.703 0.01 . 1 . . . . . 20 THR H . 52001 2 24 . 1 . 1 20 20 THR N N 15 116.829 0.13 . 1 . . . . . 20 THR N . 52001 2 25 . 1 . 1 21 21 ILE H H 1 8.924 0.01 . 1 . . . . . 21 ILE H . 52001 2 26 . 1 . 1 21 21 ILE N N 15 120.715 0.09 . 1 . . . . . 21 ILE N . 52001 2 27 . 1 . 1 22 22 GLN H H 1 7.867 0.03 . 1 . . . . . 22 GLN H . 52001 2 28 . 1 . 1 22 22 GLN N N 15 120.753 0.03 . 1 . . . . . 22 GLN N . 52001 2 29 . 1 . 1 23 23 LEU H H 1 7.632 0.01 . 1 . . . . . 23 LEU H . 52001 2 30 . 1 . 1 23 23 LEU N N 15 120.652 0.00 . 1 . . . . . 23 LEU N . 52001 2 31 . 1 . 1 24 24 ILE H H 1 8.102 0.04 . 1 . . . . . 24 ILE H . 52001 2 32 . 1 . 1 24 24 ILE N N 15 114.788 0.00 . 1 . . . . . 24 ILE N . 52001 2 33 . 1 . 1 60 60 GLY H H 1 8.393 0.01 . 1 . . . . . 60 GLY H . 52001 2 34 . 1 . 1 60 60 GLY N N 15 108.148 0.02 . 1 . . . . . 60 GLY N . 52001 2 35 . 1 . 1 62 62 GLU H H 1 8.788 0.01 . 1 . . . . . 62 GLU H . 52001 2 36 . 1 . 1 62 62 GLU N N 15 120.814 0.03 . 1 . . . . . 62 GLU N . 52001 2 37 . 1 . 1 70 70 GLN H H 1 7.880 0.00 . 1 . . . . . 70 GLN H . 52001 2 38 . 1 . 1 70 70 GLN N N 15 117.845 0.00 . 1 . . . . . 70 GLN N . 52001 2 39 . 1 . 1 72 72 MET H H 1 8.491 0.00 . 1 . . . . . 72 MET H . 52001 2 40 . 1 . 1 72 72 MET N N 15 119.064 0.03 . 1 . . . . . 72 MET N . 52001 2 41 . 1 . 1 73 73 ARG H H 1 7.979 0.01 . 1 . . . . . 73 ARG H . 52001 2 42 . 1 . 1 73 73 ARG N N 15 116.237 0.03 . 1 . . . . . 73 ARG N . 52001 2 43 . 1 . 1 74 74 THR H H 1 7.890 0.03 . 1 . . . . . 74 THR H . 52001 2 44 . 1 . 1 74 74 THR N N 15 108.433 0.02 . 1 . . . . . 74 THR N . 52001 2 45 . 1 . 1 75 75 GLY H H 1 7.975 0.00 . 1 . . . . . 75 GLY H . 52001 2 46 . 1 . 1 75 75 GLY N N 15 110.819 0.03 . 1 . . . . . 75 GLY N . 52001 2 47 . 1 . 1 103 103 VAL H H 1 8.122 0.01 . 1 . . . . . 103 VAL H . 52001 2 48 . 1 . 1 103 103 VAL N N 15 118.278 0.03 . 1 . . . . . 103 VAL N . 52001 2 49 . 1 . 1 119 119 ASP H H 1 8.742 0.00 . 1 . . . . . 119 ASP H . 52001 2 50 . 1 . 1 119 119 ASP N N 15 117.819 0.00 . 1 . . . . . 119 ASP N . 52001 2 51 . 1 . 1 145 145 SER H H 1 8.401 0.13 . 1 . . . . . 145 SER H . 52001 2 52 . 1 . 1 145 145 SER N N 15 111.843 0.23 . 1 . . . . . 145 SER N . 52001 2 53 . 1 . 1 146 146 ALA H H 1 9.162 0.00 . 1 . . . . . 146 ALA H . 52001 2 54 . 1 . 1 146 146 ALA N N 15 132.653 0.01 . 1 . . . . . 146 ALA N . 52001 2 55 . 1 . 1 147 147 LYS H H 1 7.178 0.00 . 1 . . . . . 147 LYS H . 52001 2 56 . 1 . 1 147 147 LYS N N 15 116.591 0.08 . 1 . . . . . 147 LYS N . 52001 2 57 . 1 . 1 152 152 VAL H H 1 7.426 0.01 . 1 . . . . . 152 VAL H . 52001 2 58 . 1 . 1 152 152 VAL N N 15 119.909 0.05 . 1 . . . . . 152 VAL N . 52001 2 59 . 1 . 1 155 155 ALA H H 1 8.078 0.01 . 1 . . . . . 155 ALA H . 52001 2 60 . 1 . 1 155 155 ALA N N 15 123.550 0.00 . 1 . . . . . 155 ALA N . 52001 2 61 . 1 . 1 158 158 THR H H 1 8.445 0.00 . 1 . . . . . 158 THR H . 52001 2 62 . 1 . 1 158 158 THR N N 15 117.207 0.03 . 1 . . . . . 158 THR N . 52001 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52001 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name KRAS4a_GDP.str _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 ; The protein has slow conformational exchange and there are residues with third amide peaks: Residues I21-Q22 and S17-A18. ; _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' . . . 52001 3 2 '3D CBCA(CO)NH' . . . 52001 3 3 '3D HNCACB' . . . 52001 3 4 '3D C(CO)NH' . . . 52001 3 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 . . 52001 3 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 17 17 SER H H 1 9.382 0.00 . 1 . . . . . 17 SER H . 52001 3 2 . 1 . 1 17 17 SER N N 15 120.711 0.00 . 1 . . . . . 17 SER N . 52001 3 3 . 1 . 1 18 18 ALA H H 1 9.893 0.00 . 1 . . . . . 18 ALA H . 52001 3 4 . 1 . 1 18 18 ALA N N 15 125.666 0.00 . 1 . . . . . 18 ALA N . 52001 3 5 . 1 . 1 21 21 ILE H H 1 8.949 0.04 . 1 . . . . . 21 ILE H . 52001 3 6 . 1 . 1 21 21 ILE N N 15 120.775 0.11 . 1 . . . . . 21 ILE N . 52001 3 stop_ save_