################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18611 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.040 _Assigned_chem_shift_list.Chem_shift_15N_err 0.040 _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 'Pressure and methanol induced A_state of ubiquitin' _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' . . . 18611 1 2 '3D CBCA(CO)NH' . . . 18611 1 3 '3D HNCA' . . . 18611 1 4 '3D HNCO' . . . 18611 1 5 '3D CBCANH' . . . 18611 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 182.263 0.3 . 1 . . . . 1 MET C . 18611 1 2 . 1 1 1 1 MET CA C 13 54.304 0.3 . 1 . . . . 1 MET CA . 18611 1 3 . 1 1 1 1 MET CB C 13 32.436 0.3 . 1 . . . . 1 MET CB . 18611 1 4 . 1 1 2 2 GLN H H 1 8.479 0.020 . 1 . . . . 2 GLN H . 18611 1 5 . 1 1 2 2 GLN C C 13 174.331 0.3 . 1 . . . . 2 GLN C . 18611 1 6 . 1 1 2 2 GLN CA C 13 55.005 0.3 . 1 . . . . 2 GLN CA . 18611 1 7 . 1 1 2 2 GLN CB C 13 29.796 0.3 . 1 . . . . 2 GLN CB . 18611 1 8 . 1 1 2 2 GLN N N 15 123.524 0.3 . 1 . . . . 2 GLN N . 18611 1 9 . 1 1 3 3 ILE H H 1 8.194 0.020 . 1 . . . . 3 ILE H . 18611 1 10 . 1 1 3 3 ILE C C 13 174.299 0.3 . 1 . . . . 3 ILE C . 18611 1 11 . 1 1 3 3 ILE CA C 13 59.513 0.3 . 1 . . . . 3 ILE CA . 18611 1 12 . 1 1 3 3 ILE CB C 13 39.698 0.3 . 1 . . . . 3 ILE CB . 18611 1 13 . 1 1 3 3 ILE N N 15 120.312 0.3 . 1 . . . . 3 ILE N . 18611 1 14 . 1 1 4 4 PHE H H 1 8.121 0.020 . 1 . . . . 4 PHE H . 18611 1 15 . 1 1 4 4 PHE C C 13 175.083 0.3 . 1 . . . . 4 PHE C . 18611 1 16 . 1 1 4 4 PHE CA C 13 56.338 0.3 . 1 . . . . 4 PHE CA . 18611 1 17 . 1 1 4 4 PHE CB C 13 39.698 0.3 . 1 . . . . 4 PHE CB . 18611 1 18 . 1 1 4 4 PHE N N 15 122.507 0.3 . 1 . . . . 4 PHE N . 18611 1 19 . 1 1 5 5 VAL H H 1 8.308 0.020 . 1 . . . . 5 VAL H . 18611 1 20 . 1 1 5 5 VAL C C 13 174.237 0.3 . 1 . . . . 5 VAL C . 18611 1 21 . 1 1 5 5 VAL CA C 13 60.493 0.3 . 1 . . . . 5 VAL CA . 18611 1 22 . 1 1 5 5 VAL CB C 13 33.757 0.3 . 1 . . . . 5 VAL CB . 18611 1 23 . 1 1 5 5 VAL N N 15 120.365 0.3 . 1 . . . . 5 VAL N . 18611 1 24 . 1 1 6 6 LYS H H 1 8.137 0.020 . 1 . . . . 6 LYS H . 18611 1 25 . 1 1 6 6 LYS C C 13 176.385 0.3 . 1 . . . . 6 LYS C . 18611 1 26 . 1 1 6 6 LYS CA C 13 55.084 0.3 . 1 . . . . 6 LYS CA . 18611 1 27 . 1 1 6 6 LYS CB C 13 33.014 0.3 . 1 . . . . 6 LYS CB . 18611 1 28 . 1 1 6 6 LYS N N 15 124.059 0.3 . 1 . . . . 6 LYS N . 18611 1 29 . 1 1 7 7 THR H H 1 8.170 0.020 . 1 . . . . 7 THR H . 18611 1 30 . 1 1 7 7 THR C C 13 175.318 0.3 . 1 . . . . 7 THR C . 18611 1 31 . 1 1 7 7 THR CA C 13 60.454 0.3 . 1 . . . . 7 THR CA . 18611 1 32 . 1 1 7 7 THR CB C 13 70.149 0.3 . 1 . . . . 7 THR CB . 18611 1 33 . 1 1 7 7 THR N N 15 114.637 0.3 . 1 . . . . 7 THR N . 18611 1 34 . 1 1 8 8 LEU H H 1 8.381 0.020 . 1 . . . . 8 LEU H . 18611 1 35 . 1 1 8 8 LEU C C 13 177.341 0.3 . 1 . . . . 8 LEU C . 18611 1 36 . 1 1 8 8 LEU CA C 13 55.985 0.3 . 1 . . . . 8 LEU CA . 18611 1 37 . 1 1 8 8 LEU CB C 13 41.514 0.3 . 1 . . . . 8 LEU CB . 18611 1 38 . 1 1 8 8 LEU N N 15 122.185 0.3 . 1 . . . . 8 LEU N . 18611 1 39 . 1 1 9 9 THR H H 1 7.535 0.020 . 1 . . . . 9 THR H . 18611 1 40 . 1 1 9 9 THR C C 13 174.738 0.3 . 1 . . . . 9 THR C . 18611 1 41 . 1 1 9 9 THR CA C 13 61.081 0.3 . 1 . . . . 9 THR CA . 18611 1 42 . 1 1 9 9 THR CB C 13 68.828 0.3 . 1 . . . . 9 THR CB . 18611 1 43 . 1 1 9 9 THR N N 15 108.802 0.3 . 1 . . . . 9 THR N . 18611 1 44 . 1 1 10 10 GLY H H 1 7.852 0.020 . 1 . . . . 10 GLY H . 18611 1 45 . 1 1 10 10 GLY C C 13 173.437 0.3 . 1 . . . . 10 GLY C . 18611 1 46 . 1 1 10 10 GLY CA C 13 45.128 0.3 . 1 . . . . 10 GLY CA . 18611 1 47 . 1 1 10 10 GLY N N 15 109.873 0.3 . 1 . . . . 10 GLY N . 18611 1 48 . 1 1 11 11 LYS H H 1 7.470 0.020 . 1 . . . . 11 LYS H . 18611 1 49 . 1 1 11 11 LYS C C 13 175.820 0.3 . 1 . . . . 11 LYS C . 18611 1 50 . 1 1 11 11 LYS CA C 13 55.240 0.3 . 1 . . . . 11 LYS CA . 18611 1 51 . 1 1 11 11 LYS CB C 13 32.766 0.3 . 1 . . . . 11 LYS CB . 18611 1 52 . 1 1 11 11 LYS N N 15 120.472 0.3 . 1 . . . . 11 LYS N . 18611 1 53 . 1 1 12 12 THR H H 1 8.162 0.020 . 1 . . . . 12 THR H . 18611 1 54 . 1 1 12 12 THR C C 13 173.766 0.3 . 1 . . . . 12 THR C . 18611 1 55 . 1 1 12 12 THR CA C 13 61.786 0.3 . 1 . . . . 12 THR CA . 18611 1 56 . 1 1 12 12 THR CB C 13 69.158 0.3 . 1 . . . . 12 THR CB . 18611 1 57 . 1 1 12 12 THR N N 15 117.849 0.3 . 1 . . . . 12 THR N . 18611 1 58 . 1 1 13 13 ILE H H 1 8.446 0.020 . 1 . . . . 13 ILE H . 18611 1 59 . 1 1 13 13 ILE C C 13 174.738 0.3 . 1 . . . . 13 ILE C . 18611 1 60 . 1 1 13 13 ILE CA C 13 59.748 0.3 . 1 . . . . 13 ILE CA . 18611 1 61 . 1 1 13 13 ILE CB C 13 39.698 0.3 . 1 . . . . 13 ILE CB . 18611 1 62 . 1 1 13 13 ILE N N 15 123.095 0.3 . 1 . . . . 13 ILE N . 18611 1 63 . 1 1 14 14 THR H H 1 7.926 0.020 . 1 . . . . 14 THR H . 18611 1 64 . 1 1 14 14 THR C C 13 173.359 0.3 . 1 . . . . 14 THR C . 18611 1 65 . 1 1 14 14 THR CA C 13 60.610 0.3 . 1 . . . . 14 THR CA . 18611 1 66 . 1 1 14 14 THR CB C 13 69.241 0.3 . 1 . . . . 14 THR CB . 18611 1 67 . 1 1 14 14 THR N N 15 116.993 0.3 . 1 . . . . 14 THR N . 18611 1 68 . 1 1 15 15 LEU H H 1 8.235 0.020 . 1 . . . . 15 LEU H . 18611 1 69 . 1 1 15 15 LEU C C 13 175.428 0.3 . 1 . . . . 15 LEU C . 18611 1 70 . 1 1 15 15 LEU CA C 13 53.790 0.3 . 1 . . . . 15 LEU CA . 18611 1 71 . 1 1 15 15 LEU CB C 13 43.412 0.3 . 1 . . . . 15 LEU CB . 18611 1 72 . 1 1 15 15 LEU N N 15 124.487 0.3 . 1 . . . . 15 LEU N . 18611 1 73 . 1 1 16 16 GLU H H 1 8.096 0.020 . 1 . . . . 16 GLU H . 18611 1 74 . 1 1 16 16 GLU C C 13 175.162 0.3 . 1 . . . . 16 GLU C . 18611 1 75 . 1 1 16 16 GLU CA C 13 54.888 0.3 . 1 . . . . 16 GLU CA . 18611 1 76 . 1 1 16 16 GLU CB C 13 29.218 0.3 . 1 . . . . 16 GLU CB . 18611 1 77 . 1 1 16 16 GLU N N 15 121.757 0.3 . 1 . . . . 16 GLU N . 18611 1 78 . 1 1 17 17 VAL H H 1 8.080 0.020 . 1 . . . . 17 VAL H . 18611 1 79 . 1 1 17 17 VAL C C 13 174.911 0.3 . 1 . . . . 17 VAL C . 18611 1 80 . 1 1 17 17 VAL CA C 13 60.689 0.3 . 1 . . . . 17 VAL CA . 18611 1 81 . 1 1 17 17 VAL CB C 13 33.261 0.3 . 1 . . . . 17 VAL CB . 18611 1 82 . 1 1 17 17 VAL N N 15 120.954 0.3 . 1 . . . . 17 VAL N . 18611 1 83 . 1 1 18 18 GLU H H 1 8.275 0.020 . 1 . . . . 18 GLU H . 18611 1 84 . 1 1 18 18 GLU CA C 13 52.967 0.3 . 1 . . . . 18 GLU CA . 18611 1 85 . 1 1 18 18 GLU CB C 13 28.393 0.3 . 1 . . . . 18 GLU CB . 18611 1 86 . 1 1 18 18 GLU N N 15 124.273 0.3 . 1 . . . . 18 GLU N . 18611 1 87 . 1 1 19 19 PRO C C 13 176.463 0.3 . 1 . . . . 19 PRO C . 18611 1 88 . 1 1 19 19 PRO CA C 13 63.080 0.3 . 1 . . . . 19 PRO CA . 18611 1 89 . 1 1 19 19 PRO CB C 13 31.528 0.3 . 1 . . . . 19 PRO CB . 18611 1 90 . 1 1 20 20 SER H H 1 8.023 0.020 . 1 . . . . 20 SER H . 18611 1 91 . 1 1 20 20 SER C C 13 174.127 0.3 . 1 . . . . 20 SER C . 18611 1 92 . 1 1 20 20 SER CA C 13 58.102 0.3 . 1 . . . . 20 SER CA . 18611 1 93 . 1 1 20 20 SER CB C 13 63.464 0.3 . 1 . . . . 20 SER CB . 18611 1 94 . 1 1 20 20 SER N N 15 114.102 0.3 . 1 . . . . 20 SER N . 18611 1 95 . 1 1 21 21 ASP H H 1 8.072 0.020 . 1 . . . . 21 ASP H . 18611 1 96 . 1 1 21 21 ASP C C 13 175.710 0.3 . 1 . . . . 21 ASP C . 18611 1 97 . 1 1 21 21 ASP CA C 13 53.594 0.3 . 1 . . . . 21 ASP CA . 18611 1 98 . 1 1 21 21 ASP CB C 13 39.698 0.3 . 1 . . . . 21 ASP CB . 18611 1 99 . 1 1 21 21 ASP N N 15 121.275 0.3 . 1 . . . . 21 ASP N . 18611 1 100 . 1 1 22 22 THR H H 1 7.844 0.020 . 1 . . . . 22 THR H . 18611 1 101 . 1 1 22 22 THR C C 13 174.817 0.3 . 1 . . . . 22 THR C . 18611 1 102 . 1 1 22 22 THR CA C 13 61.786 0.3 . 1 . . . . 22 THR CA . 18611 1 103 . 1 1 22 22 THR CB C 13 69.323 0.3 . 1 . . . . 22 THR CB . 18611 1 104 . 1 1 22 22 THR N N 15 113.352 0.3 . 1 . . . . 22 THR N . 18611 1 105 . 1 1 23 23 ILE H H 1 7.935 0.020 . 1 . . . . 23 ILE H . 18611 1 106 . 1 1 23 23 ILE C C 13 176.416 0.3 . 1 . . . . 23 ILE C . 18611 1 107 . 1 1 23 23 ILE CA C 13 61.904 0.3 . 1 . . . . 23 ILE CA . 18611 1 108 . 1 1 23 23 ILE CB C 13 37.388 0.3 . 1 . . . . 23 ILE CB . 18611 1 109 . 1 1 23 23 ILE N N 15 121.274 0.3 . 1 . . . . 23 ILE N . 18611 1 110 . 1 1 24 24 GLU H H 1 8.048 0.020 . 1 . . . . 24 GLU H . 18611 1 111 . 1 1 24 24 GLU C C 13 176.541 0.3 . 1 . . . . 24 GLU C . 18611 1 112 . 1 1 24 24 GLU CA C 13 57.004 0.3 . 1 . . . . 24 GLU CA . 18611 1 113 . 1 1 24 24 GLU CB C 13 28.393 0.3 . 1 . . . . 24 GLU CB . 18611 1 114 . 1 1 24 24 GLU N N 15 121.168 0.3 . 1 . . . . 24 GLU N . 18611 1 115 . 1 1 25 25 ASN H H 1 7.909 0.020 . 1 . . . . 25 ASN H . 18611 1 116 . 1 1 25 25 ASN C C 13 175.930 0.3 . 1 . . . . 25 ASN C . 18611 1 117 . 1 1 25 25 ASN CA C 13 53.908 0.3 . 1 . . . . 25 ASN CA . 18611 1 118 . 1 1 25 25 ASN CB C 13 38.378 0.3 . 1 . . . . 25 ASN CB . 18611 1 119 . 1 1 25 25 ASN N N 15 118.973 0.3 . 1 . . . . 25 ASN N . 18611 1 120 . 1 1 26 26 VAL H H 1 7.795 0.020 . 1 . . . . 26 VAL H . 18611 1 121 . 1 1 26 26 VAL C C 13 176.620 0.3 . 1 . . . . 26 VAL C . 18611 1 122 . 1 1 26 26 VAL CA C 13 64.021 0.3 . 1 . . . . 26 VAL CA . 18611 1 123 . 1 1 26 26 VAL CB C 13 31.446 0.3 . 1 . . . . 26 VAL CB . 18611 1 124 . 1 1 26 26 VAL N N 15 119.830 0.3 . 1 . . . . 26 VAL N . 18611 1 125 . 1 1 27 27 LYS H H 1 7.927 0.020 . 1 . . . . 27 LYS H . 18611 1 126 . 1 1 27 27 LYS C C 13 176.965 0.3 . 1 . . . . 27 LYS C . 18611 1 127 . 1 1 27 27 LYS CA C 13 57.475 0.3 . 1 . . . . 27 LYS CA . 18611 1 128 . 1 1 27 27 LYS CB C 13 31.941 0.3 . 1 . . . . 27 LYS CB . 18611 1 129 . 1 1 27 27 LYS N N 15 121.055 0.3 . 1 . . . . 27 LYS N . 18611 1 130 . 1 1 28 28 ALA H H 1 7.714 0.020 . 1 . . . . 28 ALA H . 18611 1 131 . 1 1 28 28 ALA C C 13 177.921 0.3 . 1 . . . . 28 ALA C . 18611 1 132 . 1 1 28 28 ALA CA C 13 52.967 0.3 . 1 . . . . 28 ALA CA . 18611 1 133 . 1 1 28 28 ALA CB C 13 18.738 0.3 . 1 . . . . 28 ALA CB . 18611 1 134 . 1 1 28 28 ALA N N 15 122.011 0.3 . 1 . . . . 28 ALA N . 18611 1 135 . 1 1 29 29 LYS H H 1 7.714 0.020 . 1 . . . . 29 LYS H . 18611 1 136 . 1 1 29 29 LYS C C 13 177.231 0.3 . 1 . . . . 29 LYS C . 18611 1 137 . 1 1 29 29 LYS CA C 13 56.808 0.3 . 1 . . . . 29 LYS CA . 18611 1 138 . 1 1 29 29 LYS CB C 13 32.271 0.3 . 1 . . . . 29 LYS CB . 18611 1 139 . 1 1 29 29 LYS N N 15 118.706 0.3 . 1 . . . . 29 LYS N . 18611 1 140 . 1 1 30 30 ILE H H 1 7.779 0.020 . 1 . . . . 30 ILE H . 18611 1 141 . 1 1 30 30 ILE C C 13 176.447 0.3 . 1 . . . . 30 ILE C . 18611 1 142 . 1 1 30 30 ILE CA C 13 61.982 0.3 . 1 . . . . 30 ILE CA . 18611 1 143 . 1 1 30 30 ILE CB C 13 37.800 0.3 . 1 . . . . 30 ILE CB . 18611 1 144 . 1 1 30 30 ILE N N 15 120.098 0.3 . 1 . . . . 30 ILE N . 18611 1 145 . 1 1 31 31 GLN H H 1 7.991 0.020 . 1 . . . . 31 GLN H . 18611 1 146 . 1 1 31 31 GLN C C 13 175.946 0.3 . 1 . . . . 31 GLN C . 18611 1 147 . 1 1 31 31 GLN CA C 13 56.338 0.3 . 1 . . . . 31 GLN CA . 18611 1 148 . 1 1 31 31 GLN CB C 13 28.475 0.3 . 1 . . . . 31 GLN CB . 18611 1 149 . 1 1 31 31 GLN N N 15 121.489 0.3 . 1 . . . . 31 GLN N . 18611 1 150 . 1 1 32 32 ASP H H 1 7.991 0.020 . 1 . . . . 32 ASP H . 18611 1 151 . 1 1 32 32 ASP C C 13 175.852 0.3 . 1 . . . . 32 ASP C . 18611 1 152 . 1 1 32 32 ASP CA C 13 54.025 0.3 . 1 . . . . 32 ASP CA . 18611 1 153 . 1 1 32 32 ASP CB C 13 39.533 0.3 . 1 . . . . 32 ASP CB . 18611 1 154 . 1 1 32 32 ASP N N 15 119.830 0.3 . 1 . . . . 32 ASP N . 18611 1 155 . 1 1 33 33 LYS H H 1 7.869 0.020 . 1 . . . . 33 LYS H . 18611 1 156 . 1 1 33 33 LYS C C 13 176.290 0.3 . 1 . . . . 33 LYS C . 18611 1 157 . 1 1 33 33 LYS CA C 13 56.220 0.3 . 1 . . . . 33 LYS CA . 18611 1 158 . 1 1 33 33 LYS CB C 13 32.106 0.3 . 1 . . . . 33 LYS CB . 18611 1 159 . 1 1 33 33 LYS N N 15 120.151 0.3 . 1 . . . . 33 LYS N . 18611 1 160 . 1 1 34 34 GLU H H 1 7.958 0.020 . 1 . . . . 34 GLU H . 18611 1 161 . 1 1 34 34 GLU C C 13 176.024 0.3 . 1 . . . . 34 GLU C . 18611 1 162 . 1 1 34 34 GLU CA C 13 55.907 0.3 . 1 . . . . 34 GLU CA . 18611 1 163 . 1 1 34 34 GLU CB C 13 28.805 0.3 . 1 . . . . 34 GLU CB . 18611 1 164 . 1 1 34 34 GLU N N 15 118.973 0.3 . 1 . . . . 34 GLU N . 18611 1 165 . 1 1 35 35 GLY H H 1 7.934 0.020 . 1 . . . . 35 GLY H . 18611 1 166 . 1 1 35 35 GLY C C 13 173.014 0.3 . 1 . . . . 35 GLY C . 18611 1 167 . 1 1 35 35 GLY CA C 13 44.892 0.3 . 1 . . . . 35 GLY CA . 18611 1 168 . 1 1 35 35 GLY N N 15 108.481 0.3 . 1 . . . . 35 GLY N . 18611 1 169 . 1 1 36 36 ILE H H 1 7.714 0.020 . 1 . . . . 36 ILE H . 18611 1 170 . 1 1 36 36 ILE CA C 13 57.906 0.3 . 1 . . . . 36 ILE CA . 18611 1 171 . 1 1 36 36 ILE CB C 13 37.965 0.3 . 1 . . . . 36 ILE CB . 18611 1 172 . 1 1 36 36 ILE N N 15 120.793 0.3 . 1 . . . . 36 ILE N . 18611 1 173 . 1 1 38 38 PRO C C 13 176.980 0.3 . 1 . . . . 38 PRO C . 18611 1 174 . 1 1 38 38 PRO CA C 13 63.903 0.3 . 1 . . . . 38 PRO CA . 18611 1 175 . 1 1 38 38 PRO CB C 13 31.611 0.3 . 1 . . . . 38 PRO CB . 18611 1 176 . 1 1 39 39 ASP H H 1 8.300 0.020 . 1 . . . . 39 ASP H . 18611 1 177 . 1 1 39 39 ASP C C 13 176.463 0.3 . 1 . . . . 39 ASP C . 18611 1 178 . 1 1 39 39 ASP CA C 13 54.456 0.3 . 1 . . . . 39 ASP CA . 18611 1 179 . 1 1 39 39 ASP CB C 13 39.286 0.3 . 1 . . . . 39 ASP CB . 18611 1 180 . 1 1 39 39 ASP N N 15 117.100 0.3 . 1 . . . . 39 ASP N . 18611 1 181 . 1 1 40 40 GLN H H 1 7.784 0.020 . 1 . . . . 40 GLN H . 18611 1 182 . 1 1 40 40 GLN C C 13 176.588 0.3 . 1 . . . . 40 GLN C . 18611 1 183 . 1 1 40 40 GLN CA C 13 56.612 0.3 . 1 . . . . 40 GLN CA . 18611 1 184 . 1 1 40 40 GLN CB C 13 28.558 0.3 . 1 . . . . 40 GLN CB . 18611 1 185 . 1 1 40 40 GLN N N 15 119.736 0.3 . 1 . . . . 40 GLN N . 18611 1 186 . 1 1 41 41 GLN H H 1 7.907 0.020 . 1 . . . . 41 GLN H . 18611 1 187 . 1 1 41 41 GLN C C 13 176.588 0.3 . 1 . . . . 41 GLN C . 18611 1 188 . 1 1 41 41 GLN CA C 13 57.279 0.3 . 1 . . . . 41 GLN CA . 18611 1 189 . 1 1 41 41 GLN CB C 13 28.393 0.3 . 1 . . . . 41 GLN CB . 18611 1 190 . 1 1 41 41 GLN N N 15 119.316 0.3 . 1 . . . . 41 GLN N . 18611 1 191 . 1 1 42 42 ARG H H 1 7.803 0.020 . 1 . . . . 42 ARG H . 18611 1 192 . 1 1 42 42 ARG C C 13 176.698 0.3 . 1 . . . . 42 ARG C . 18611 1 193 . 1 1 42 42 ARG CA C 13 57.046 0.3 . 1 . . . . 42 ARG CA . 18611 1 194 . 1 1 42 42 ARG CB C 13 29.796 0.3 . 1 . . . . 42 ARG CB . 18611 1 195 . 1 1 42 42 ARG N N 15 118.866 0.3 . 1 . . . . 42 ARG N . 18611 1 196 . 1 1 43 43 LEU H H 1 7.592 0.020 . 1 . . . . 43 LEU H . 18611 1 197 . 1 1 43 43 LEU C C 13 177.670 0.3 . 1 . . . . 43 LEU C . 18611 1 198 . 1 1 43 43 LEU CA C 13 55.789 0.3 . 1 . . . . 43 LEU CA . 18611 1 199 . 1 1 43 43 LEU CB C 13 41.514 0.3 . 1 . . . . 43 LEU CB . 18611 1 200 . 1 1 43 43 LEU N N 15 120.686 0.3 . 1 . . . . 43 LEU N . 18611 1 201 . 1 1 44 44 ILE H H 1 7.690 0.020 . 1 . . . . 44 ILE H . 18611 1 202 . 1 1 44 44 ILE C C 13 176.526 0.3 . 1 . . . . 44 ILE C . 18611 1 203 . 1 1 44 44 ILE CA C 13 61.982 0.3 . 1 . . . . 44 ILE CA . 18611 1 204 . 1 1 44 44 ILE CB C 13 37.800 0.3 . 1 . . . . 44 ILE CB . 18611 1 205 . 1 1 44 44 ILE N N 15 119.937 0.3 . 1 . . . . 44 ILE N . 18611 1 206 . 1 1 45 45 PHE H H 1 7.905 0.020 . 1 . . . . 45 PHE H . 18611 1 207 . 1 1 45 45 PHE C C 13 175.679 0.3 . 1 . . . . 45 PHE C . 18611 1 208 . 1 1 45 45 PHE CA C 13 58.063 0.3 . 1 . . . . 45 PHE CA . 18611 1 209 . 1 1 45 45 PHE CB C 13 38.790 0.3 . 1 . . . . 45 PHE CB . 18611 1 210 . 1 1 45 45 PHE N N 15 121.412 0.3 . 1 . . . . 45 PHE N . 18611 1 211 . 1 1 46 46 ALA H H 1 7.893 0.020 . 1 . . . . 46 ALA H . 18611 1 212 . 1 1 46 46 ALA C C 13 177.952 0.3 . 1 . . . . 46 ALA C . 18611 1 213 . 1 1 46 46 ALA CA C 13 52.732 0.3 . 1 . . . . 46 ALA CA . 18611 1 214 . 1 1 46 46 ALA CB C 13 18.820 0.3 . 1 . . . . 46 ALA CB . 18611 1 215 . 1 1 46 46 ALA N N 15 123.524 0.3 . 1 . . . . 46 ALA N . 18611 1 216 . 1 1 47 47 GLY H H 1 7.738 0.020 . 1 . . . . 47 GLY H . 18611 1 217 . 1 1 47 47 GLY C C 13 174.127 0.3 . 1 . . . . 47 GLY C . 18611 1 218 . 1 1 47 47 GLY CA C 13 45.559 0.3 . 1 . . . . 47 GLY CA . 18611 1 219 . 1 1 47 47 GLY N N 15 106.554 0.3 . 1 . . . . 47 GLY N . 18611 1 220 . 1 1 48 48 LYS H H 1 7.779 0.020 . 1 . . . . 48 LYS H . 18611 1 221 . 1 1 48 48 LYS C C 13 176.353 0.3 . 1 . . . . 48 LYS C . 18611 1 222 . 1 1 48 48 LYS CA C 13 56.220 0.3 . 1 . . . . 48 LYS CA . 18611 1 223 . 1 1 48 48 LYS CB C 13 32.354 0.3 . 1 . . . . 48 LYS CB . 18611 1 224 . 1 1 48 48 LYS N N 15 120.526 0.3 . 1 . . . . 48 LYS N . 18611 1 225 . 1 1 49 49 GLN H H 1 8.030 0.020 . 1 . . . . 49 GLN H . 18611 1 226 . 1 1 49 49 GLN C C 13 176.118 0.3 . 1 . . . . 49 GLN C . 18611 1 227 . 1 1 49 49 GLN CA C 13 56.142 0.3 . 1 . . . . 49 GLN CA . 18611 1 228 . 1 1 49 49 GLN CB C 13 28.805 0.3 . 1 . . . . 49 GLN CB . 18611 1 229 . 1 1 49 49 GLN N N 15 119.942 0.3 . 1 . . . . 49 GLN N . 18611 1 230 . 1 1 50 50 LEU H H 1 7.901 0.020 . 1 . . . . 50 LEU H . 18611 1 231 . 1 1 50 50 LEU C C 13 177.309 0.3 . 1 . . . . 50 LEU C . 18611 1 232 . 1 1 50 50 LEU CA C 13 55.319 0.3 . 1 . . . . 50 LEU CA . 18611 1 233 . 1 1 50 50 LEU CB C 13 41.596 0.3 . 1 . . . . 50 LEU CB . 18611 1 234 . 1 1 50 50 LEU N N 15 121.811 0.3 . 1 . . . . 50 LEU N . 18611 1 235 . 1 1 51 51 GLU H H 1 7.998 0.020 . 1 . . . . 51 GLU H . 18611 1 236 . 1 1 51 51 GLU C C 13 175.852 0.3 . 1 . . . . 51 GLU C . 18611 1 237 . 1 1 51 51 GLU CA C 13 55.985 0.3 . 1 . . . . 51 GLU CA . 18611 1 238 . 1 1 51 51 GLU CB C 13 28.805 0.3 . 1 . . . . 51 GLU CB . 18611 1 239 . 1 1 51 51 GLU N N 15 119.860 0.3 . 1 . . . . 51 GLU N . 18611 1 240 . 1 1 52 52 ASP H H 1 8.088 0.020 . 1 . . . . 52 ASP H . 18611 1 241 . 1 1 52 52 ASP C C 13 176.369 0.3 . 1 . . . . 52 ASP C . 18611 1 242 . 1 1 52 52 ASP CA C 13 53.790 0.3 . 1 . . . . 52 ASP CA . 18611 1 243 . 1 1 52 52 ASP CB C 13 39.781 0.3 . 1 . . . . 52 ASP CB . 18611 1 244 . 1 1 52 52 ASP N N 15 119.937 0.3 . 1 . . . . 52 ASP N . 18611 1 245 . 1 1 53 53 GLY H H 1 8.105 0.020 . 1 . . . . 53 GLY H . 18611 1 246 . 1 1 53 53 GLY C C 13 174.472 0.3 . 1 . . . . 53 GLY C . 18611 1 247 . 1 1 53 53 GLY CA C 13 45.794 0.3 . 1 . . . . 53 GLY CA . 18611 1 248 . 1 1 53 53 GLY N N 15 108.588 0.3 . 1 . . . . 53 GLY N . 18611 1 249 . 1 1 54 54 ARG H H 1 7.851 0.020 . 1 . . . . 54 ARG H . 18611 1 250 . 1 1 54 54 ARG C C 13 176.463 0.3 . 1 . . . . 54 ARG C . 18611 1 251 . 1 1 54 54 ARG CA C 13 56.377 0.3 . 1 . . . . 54 ARG CA . 18611 1 252 . 1 1 54 54 ARG CB C 13 30.208 0.3 . 1 . . . . 54 ARG CB . 18611 1 253 . 1 1 54 54 ARG N N 15 120.375 0.3 . 1 . . . . 54 ARG N . 18611 1 254 . 1 1 55 55 THR H H 1 7.950 0.020 . 1 . . . . 55 THR H . 18611 1 255 . 1 1 55 55 THR C C 13 174.817 0.3 . 1 . . . . 55 THR C . 18611 1 256 . 1 1 55 55 THR CA C 13 62.374 0.3 . 1 . . . . 55 THR CA . 18611 1 257 . 1 1 55 55 THR CB C 13 69.241 0.3 . 1 . . . . 55 THR CB . 18611 1 258 . 1 1 55 55 THR N N 15 114.262 0.3 . 1 . . . . 55 THR N . 18611 1 259 . 1 1 56 56 LEU H H 1 7.991 0.020 . 1 . . . . 56 LEU H . 18611 1 260 . 1 1 56 56 LEU C C 13 177.404 0.3 . 1 . . . . 56 LEU C . 18611 1 261 . 1 1 56 56 LEU CA C 13 55.750 0.3 . 1 . . . . 56 LEU CA . 18611 1 262 . 1 1 56 56 LEU CB C 13 41.514 0.3 . 1 . . . . 56 LEU CB . 18611 1 263 . 1 1 56 56 LEU N N 15 122.881 0.3 . 1 . . . . 56 LEU N . 18611 1 264 . 1 1 57 57 SER H H 1 7.934 0.020 . 1 . . . . 57 SER H . 18611 1 265 . 1 1 57 57 SER C C 13 174.660 0.3 . 1 . . . . 57 SER C . 18611 1 266 . 1 1 57 57 SER CA C 13 58.964 0.3 . 1 . . . . 57 SER CA . 18611 1 267 . 1 1 57 57 SER CB C 13 62.969 0.3 . 1 . . . . 57 SER CB . 18611 1 268 . 1 1 57 57 SER N N 15 114.958 0.3 . 1 . . . . 57 SER N . 18611 1 269 . 1 1 58 58 ASP H H 1 7.991 0.020 . 1 . . . . 58 ASP H . 18611 1 270 . 1 1 58 58 ASP C C 13 176.275 0.3 . 1 . . . . 58 ASP C . 18611 1 271 . 1 1 58 58 ASP CA C 13 54.652 0.3 . 1 . . . . 58 ASP CA . 18611 1 272 . 1 1 58 58 ASP CB C 13 39.368 0.3 . 1 . . . . 58 ASP CB . 18611 1 273 . 1 1 58 58 ASP N N 15 120.954 0.3 . 1 . . . . 58 ASP N . 18611 1 274 . 1 1 59 59 TYR H H 1 7.878 0.020 . 1 . . . . 59 TYR H . 18611 1 275 . 1 1 59 59 TYR C C 13 176.071 0.3 . 1 . . . . 59 TYR C . 18611 1 276 . 1 1 59 59 TYR CA C 13 59.160 0.3 . 1 . . . . 59 TYR CA . 18611 1 277 . 1 1 59 59 TYR CB C 13 37.883 0.3 . 1 . . . . 59 TYR CB . 18611 1 278 . 1 1 59 59 TYR N N 15 120.324 0.3 . 1 . . . . 59 TYR N . 18611 1 279 . 1 1 60 60 ASN H H 1 8.007 0.020 . 1 . . . . 60 ASN H . 18611 1 280 . 1 1 60 60 ASN C C 13 176.118 0.3 . 1 . . . . 60 ASN C . 18611 1 281 . 1 1 60 60 ASN CA C 13 54.182 0.3 . 1 . . . . 60 ASN CA . 18611 1 282 . 1 1 60 60 ASN CB C 13 38.048 0.3 . 1 . . . . 60 ASN CB . 18611 1 283 . 1 1 60 60 ASN N N 15 118.866 0.3 . 1 . . . . 60 ASN N . 18611 1 284 . 1 1 61 61 ILE H H 1 7.812 0.020 . 1 . . . . 61 ILE H . 18611 1 285 . 1 1 61 61 ILE C C 13 177.074 0.3 . 1 . . . . 61 ILE C . 18611 1 286 . 1 1 61 61 ILE CA C 13 62.649 0.3 . 1 . . . . 61 ILE CA . 18611 1 287 . 1 1 61 61 ILE CB C 13 37.883 0.3 . 1 . . . . 61 ILE CB . 18611 1 288 . 1 1 61 61 ILE N N 15 120.579 0.3 . 1 . . . . 61 ILE N . 18611 1 289 . 1 1 62 62 GLN H H 1 7.950 0.020 . 1 . . . . 62 GLN H . 18611 1 290 . 1 1 62 62 GLN C C 13 177.074 0.3 . 1 . . . . 62 GLN C . 18611 1 291 . 1 1 62 62 GLN CA C 13 57.083 0.3 . 1 . . . . 62 GLN CA . 18611 1 292 . 1 1 62 62 GLN CB C 13 27.980 0.3 . 1 . . . . 62 GLN CB . 18611 1 293 . 1 1 62 62 GLN N N 15 121.650 0.3 . 1 . . . . 62 GLN N . 18611 1 294 . 1 1 63 63 LYS H H 1 7.926 0.020 . 1 . . . . 63 LYS H . 18611 1 295 . 1 1 63 63 LYS C C 13 177.247 0.3 . 1 . . . . 63 LYS C . 18611 1 296 . 1 1 63 63 LYS CA C 13 57.279 0.3 . 1 . . . . 63 LYS CA . 18611 1 297 . 1 1 63 63 LYS CB C 13 32.024 0.3 . 1 . . . . 63 LYS CB . 18611 1 298 . 1 1 63 63 LYS N N 15 120.740 0.3 . 1 . . . . 63 LYS N . 18611 1 299 . 1 1 64 64 GLU H H 1 7.934 0.020 . 1 . . . . 64 GLU H . 18611 1 300 . 1 1 64 64 GLU C C 13 176.965 0.3 . 1 . . . . 64 GLU C . 18611 1 301 . 1 1 64 64 GLU CA C 13 57.044 0.3 . 1 . . . . 64 GLU CA . 18611 1 302 . 1 1 64 64 GLU CB C 13 28.393 0.3 . 1 . . . . 64 GLU CB . 18611 1 303 . 1 1 64 64 GLU N N 15 119.509 0.3 . 1 . . . . 64 GLU N . 18611 1 304 . 1 1 65 65 SER H H 1 8.039 0.020 . 1 . . . . 65 SER H . 18611 1 305 . 1 1 65 65 SER C C 13 175.522 0.3 . 1 . . . . 65 SER C . 18611 1 306 . 1 1 65 65 SER CA C 13 59.395 0.3 . 1 . . . . 65 SER CA . 18611 1 307 . 1 1 65 65 SER CB C 13 62.969 0.3 . 1 . . . . 65 SER CB . 18611 1 308 . 1 1 65 65 SER N N 15 115.976 0.3 . 1 . . . . 65 SER N . 18611 1 309 . 1 1 66 66 THR H H 1 7.877 0.020 . 1 . . . . 66 THR H . 18611 1 310 . 1 1 66 66 THR C C 13 174.911 0.3 . 1 . . . . 66 THR C . 18611 1 311 . 1 1 66 66 THR CA C 13 63.825 0.3 . 1 . . . . 66 THR CA . 18611 1 312 . 1 1 66 66 THR CB C 13 68.416 0.3 . 1 . . . . 66 THR CB . 18611 1 313 . 1 1 66 66 THR N N 15 116.083 0.3 . 1 . . . . 66 THR N . 18611 1 314 . 1 1 67 67 LEU H H 1 7.722 0.020 . 1 . . . . 67 LEU H . 18611 1 315 . 1 1 67 67 LEU C C 13 177.215 0.3 . 1 . . . . 67 LEU C . 18611 1 316 . 1 1 67 67 LEU CA C 13 56.181 0.3 . 1 . . . . 67 LEU CA . 18611 1 317 . 1 1 67 67 LEU CB C 13 41.431 0.3 . 1 . . . . 67 LEU CB . 18611 1 318 . 1 1 67 67 LEU N N 15 121.971 0.3 . 1 . . . . 67 LEU N . 18611 1 319 . 1 1 68 68 HIS H H 1 7.950 0.020 . 1 . . . . 68 HIS H . 18611 1 320 . 1 1 68 68 HIS C C 13 174.738 0.3 . 1 . . . . 68 HIS C . 18611 1 321 . 1 1 68 68 HIS CA C 13 56.299 0.3 . 1 . . . . 68 HIS CA . 18611 1 322 . 1 1 68 68 HIS CB C 13 27.898 0.3 . 1 . . . . 68 HIS CB . 18611 1 323 . 1 1 68 68 HIS N N 15 116.725 0.3 . 1 . . . . 68 HIS N . 18611 1 324 . 1 1 69 69 LEU H H 1 7.771 0.020 . 1 . . . . 69 LEU H . 18611 1 325 . 1 1 69 69 LEU C C 13 177.184 0.3 . 1 . . . . 69 LEU C . 18611 1 326 . 1 1 69 69 LEU CA C 13 56.142 0.3 . 1 . . . . 69 LEU CA . 18611 1 327 . 1 1 69 69 LEU CB C 13 41.596 0.3 . 1 . . . . 69 LEU CB . 18611 1 328 . 1 1 69 69 LEU N N 15 121.222 0.3 . 1 . . . . 69 LEU N . 18611 1 329 . 1 1 70 70 VAL H H 1 7.893 0.020 . 1 . . . . 70 VAL H . 18611 1 330 . 1 1 70 70 VAL C C 13 176.369 0.3 . 1 . . . . 70 VAL C . 18611 1 331 . 1 1 70 70 VAL CA C 13 63.354 0.3 . 1 . . . . 70 VAL CA . 18611 1 332 . 1 1 70 70 VAL CB C 13 30.208 0.3 . 1 . . . . 70 VAL CB . 18611 1 333 . 1 1 70 70 VAL N N 15 119.348 0.3 . 1 . . . . 70 VAL N . 18611 1 334 . 1 1 71 71 LEU H H 1 7.844 0.020 . 1 . . . . 71 LEU H . 18611 1 335 . 1 1 71 71 LEU C C 13 177.325 0.3 . 1 . . . . 71 LEU C . 18611 1 336 . 1 1 71 71 LEU CA C 13 55.515 0.3 . 1 . . . . 71 LEU CA . 18611 1 337 . 1 1 71 71 LEU CB C 13 41.514 0.3 . 1 . . . . 71 LEU CB . 18611 1 338 . 1 1 71 71 LEU N N 15 122.560 0.3 . 1 . . . . 71 LEU N . 18611 1 339 . 1 1 72 72 ARG H H 1 7.836 0.020 . 1 . . . . 72 ARG H . 18611 1 340 . 1 1 72 72 ARG C C 13 176.526 0.3 . 1 . . . . 72 ARG C . 18611 1 341 . 1 1 72 72 ARG CA C 13 56.299 0.3 . 1 . . . . 72 ARG CA . 18611 1 342 . 1 1 72 72 ARG CB C 13 30.126 0.3 . 1 . . . . 72 ARG CB . 18611 1 343 . 1 1 72 72 ARG N N 15 120.365 0.3 . 1 . . . . 72 ARG N . 18611 1 344 . 1 1 73 73 LEU H H 1 7.917 0.020 . 1 . . . . 73 LEU H . 18611 1 345 . 1 1 73 73 LEU C C 13 177.168 0.3 . 1 . . . . 73 LEU C . 18611 1 346 . 1 1 73 73 LEU CA C 13 55.201 0.3 . 1 . . . . 73 LEU CA . 18611 1 347 . 1 1 73 73 LEU CB C 13 41.761 0.3 . 1 . . . . 73 LEU CB . 18611 1 348 . 1 1 73 73 LEU N N 15 121.382 0.3 . 1 . . . . 73 LEU N . 18611 1 349 . 1 1 74 74 ARG H H 1 7.884 0.020 . 1 . . . . 74 ARG H . 18611 1 350 . 1 1 74 74 ARG C C 13 176.118 0.3 . 1 . . . . 74 ARG C . 18611 1 351 . 1 1 74 74 ARG CA C 13 55.907 0.3 . 1 . . . . 74 ARG CA . 18611 1 352 . 1 1 74 74 ARG CB C 13 30.208 0.3 . 1 . . . . 74 ARG CB . 18611 1 353 . 1 1 74 74 ARG N N 15 119.319 0.3 . 1 . . . . 74 ARG N . 18611 1 354 . 1 1 75 75 GLY H H 1 7.942 0.020 . 1 . . . . 75 GLY H . 18611 1 355 . 1 1 75 75 GLY C C 13 173.186 0.3 . 1 . . . . 75 GLY C . 18611 1 356 . 1 1 75 75 GLY CA C 13 44.971 0.3 . 1 . . . . 75 GLY CA . 18611 1 357 . 1 1 75 75 GLY N N 15 109.016 0.3 . 1 . . . . 75 GLY N . 18611 1 358 . 1 1 76 76 GLY H H 1 7.690 0.020 . 1 . . . . 76 GLY H . 18611 1 359 . 1 1 76 76 GLY CA C 13 45.402 0.3 . 1 . . . . 76 GLY CA . 18611 1 360 . 1 1 76 76 GLY N N 15 113.567 0.3 . 1 . . . . 76 GLY N . 18611 1 stop_ save_