################################### # 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 18610 _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 'Folded state of ubiquitin at 258K and 2500 bar' _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' . . . 18610 1 2 '3D HNCO' . . . 18610 1 3 '3D HNCA' . . . 18610 1 4 '3D CBCA(CO)NH' . . . 18610 1 5 '3D 1H-15N NOESY' . . . 18610 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 13 170.115 0.040 . 1 . . . . 1 MET C . 18610 1 2 . 1 1 1 1 MET CA C 13 54.395 0.040 . 1 . . . . 1 MET CA . 18610 1 3 . 1 1 1 1 MET CB C 13 32.985 0.040 . 1 . . . . 1 MET CB . 18610 1 4 . 1 1 2 2 GLN H H 1 9.138 0.005 . 1 . . . . 2 GLN H . 18610 1 5 . 1 1 2 2 GLN C C 13 176.025 0.040 . 1 . . . . 2 GLN C . 18610 1 6 . 1 1 2 2 GLN CA C 13 54.405 0.040 . 1 . . . . 2 GLN CA . 18610 1 7 . 1 1 2 2 GLN CB C 13 30.705 0.040 . 1 . . . . 2 GLN CB . 18610 1 8 . 1 1 2 2 GLN N N 15 123.249 0.040 . 1 . . . . 2 GLN N . 18610 1 9 . 1 1 3 3 ILE H H 1 8.228 0.005 . 1 . . . . 3 ILE H . 18610 1 10 . 1 1 3 3 ILE C C 13 172.325 0.040 . 1 . . . . 3 ILE C . 18610 1 11 . 1 1 3 3 ILE CA C 13 59.635 0.040 . 1 . . . . 3 ILE CA . 18610 1 12 . 1 1 3 3 ILE CB C 13 41.675 0.040 . 1 . . . . 3 ILE CB . 18610 1 13 . 1 1 3 3 ILE N N 15 114.989 0.040 . 1 . . . . 3 ILE N . 18610 1 14 . 1 1 4 4 PHE H H 1 8.998 0.005 . 1 . . . . 4 PHE H . 18610 1 15 . 1 1 4 4 PHE C C 13 175.715 0.040 . 1 . . . . 4 PHE C . 18610 1 16 . 1 1 4 4 PHE CA C 13 54.925 0.040 . 1 . . . . 4 PHE CA . 18610 1 17 . 1 1 4 4 PHE N N 15 118.659 0.040 . 1 . . . . 4 PHE N . 18610 1 18 . 1 1 5 5 VAL H H 1 9.318 0.005 . 1 . . . . 5 VAL H . 18610 1 19 . 1 1 5 5 VAL C C 13 174.715 0.040 . 1 . . . . 5 VAL C . 18610 1 20 . 1 1 5 5 VAL CA C 13 60.285 0.040 . 1 . . . . 5 VAL CA . 18610 1 21 . 1 1 5 5 VAL CB C 13 34.415 0.040 . 1 . . . . 5 VAL CB . 18610 1 22 . 1 1 5 5 VAL N N 15 119.899 0.040 . 1 . . . . 5 VAL N . 18610 1 23 . 1 1 6 6 LYS H H 1 8.858 0.005 . 1 . . . . 6 LYS H . 18610 1 24 . 1 1 6 6 LYS C C 13 176.905 0.040 . 1 . . . . 6 LYS C . 18610 1 25 . 1 1 6 6 LYS CA C 13 54.435 0.040 . 1 . . . . 6 LYS CA . 18610 1 26 . 1 1 6 6 LYS N N 15 128.529 0.040 . 1 . . . . 6 LYS N . 18610 1 27 . 1 1 7 7 THR H H 1 9.348 0.005 . 1 . . . . 7 THR H . 18610 1 28 . 1 1 7 7 THR CA C 13 60.755 0.040 . 1 . . . . 7 THR CA . 18610 1 29 . 1 1 7 7 THR N N 15 118.409 0.040 . 1 . . . . 7 THR N . 18610 1 30 . 1 1 8 8 LEU C C 13 179.285 0.040 . 1 . . . . 8 LEU C . 18610 1 31 . 1 1 8 8 LEU CA C 13 57.385 0.040 . 1 . . . . 8 LEU CA . 18610 1 32 . 1 1 8 8 LEU CB C 13 41.935 0.040 . 1 . . . . 8 LEU CB . 18610 1 33 . 1 1 9 9 THR H H 1 7.828 0.005 . 1 . . . . 9 THR H . 18610 1 34 . 1 1 9 9 THR C C 13 175.735 0.040 . 1 . . . . 9 THR C . 18610 1 35 . 1 1 9 9 THR CA C 13 61.235 0.040 . 1 . . . . 9 THR CA . 18610 1 36 . 1 1 9 9 THR CB C 13 68.775 0.040 . 1 . . . . 9 THR CB . 18610 1 37 . 1 1 9 9 THR N N 15 106.649 0.040 . 1 . . . . 9 THR N . 18610 1 38 . 1 1 10 10 GLY H H 1 7.918 0.005 . 1 . . . . 10 GLY H . 18610 1 39 . 1 1 10 10 GLY C C 13 173.775 0.040 . 1 . . . . 10 GLY C . 18610 1 40 . 1 1 10 10 GLY CA C 13 45.405 0.040 . 1 . . . . 10 GLY CA . 18610 1 41 . 1 1 10 10 GLY N N 15 110.429 0.040 . 1 . . . . 10 GLY N . 18610 1 42 . 1 1 11 11 LYS H H 1 7.438 0.005 . 1 . . . . 11 LYS H . 18610 1 43 . 1 1 11 11 LYS C C 13 175.875 0.040 . 1 . . . . 11 LYS C . 18610 1 44 . 1 1 11 11 LYS CA C 13 55.805 0.040 . 1 . . . . 11 LYS CA . 18610 1 45 . 1 1 11 11 LYS CB C 13 33.285 0.040 . 1 . . . . 11 LYS CB . 18610 1 46 . 1 1 11 11 LYS N N 15 122.879 0.040 . 1 . . . . 11 LYS N . 18610 1 47 . 1 1 12 12 THR H H 1 9.268 0.005 . 1 . . . . 12 THR H . 18610 1 48 . 1 1 12 12 THR C C 13 174.745 0.040 . 1 . . . . 12 THR C . 18610 1 49 . 1 1 12 12 THR CA C 13 62.585 0.040 . 1 . . . . 12 THR CA . 18610 1 50 . 1 1 12 12 THR N N 15 122.349 0.040 . 1 . . . . 12 THR N . 18610 1 51 . 1 1 13 13 ILE H H 1 9.538 0.005 . 1 . . . . 13 ILE H . 18610 1 52 . 1 1 13 13 ILE C C 13 174.675 0.040 . 1 . . . . 13 ILE C . 18610 1 53 . 1 1 13 13 ILE CA C 13 59.395 0.040 . 1 . . . . 13 ILE CA . 18610 1 54 . 1 1 13 13 ILE N N 15 126.239 0.040 . 1 . . . . 13 ILE N . 18610 1 55 . 1 1 14 14 THR H H 1 9.128 0.005 . 1 . . . . 14 THR H . 18610 1 56 . 1 1 14 14 THR C C 13 173.535 0.040 . 1 . . . . 14 THR C . 18610 1 57 . 1 1 14 14 THR CA C 13 61.235 0.040 . 1 . . . . 14 THR CA . 18610 1 58 . 1 1 14 14 THR N N 15 119.779 0.040 . 1 . . . . 14 THR N . 18610 1 59 . 1 1 15 15 LEU H H 1 9.058 0.005 . 1 . . . . 15 LEU H . 18610 1 60 . 1 1 15 15 LEU C C 13 174.825 0.040 . 1 . . . . 15 LEU C . 18610 1 61 . 1 1 15 15 LEU CA C 13 52.285 0.040 . 1 . . . . 15 LEU CA . 18610 1 62 . 1 1 15 15 LEU N N 15 124.679 0.040 . 1 . . . . 15 LEU N . 18610 1 63 . 1 1 16 16 GLU H H 1 8.278 0.005 . 1 . . . . 16 GLU H . 18610 1 64 . 1 1 16 16 GLU C C 13 175.315 0.040 . 1 . . . . 16 GLU C . 18610 1 65 . 1 1 16 16 GLU CA C 13 53.745 0.040 . 1 . . . . 16 GLU CA . 18610 1 66 . 1 1 16 16 GLU CB C 13 29.555 0.040 . 1 . . . . 16 GLU CB . 18610 1 67 . 1 1 16 16 GLU N N 15 123.039 0.040 . 1 . . . . 16 GLU N . 18610 1 68 . 1 1 17 17 VAL H H 1 9.078 0.005 . 1 . . . . 17 VAL H . 18610 1 69 . 1 1 17 17 VAL C C 13 173.825 0.040 . 1 . . . . 17 VAL C . 18610 1 70 . 1 1 17 17 VAL CA C 13 58.355 0.040 . 1 . . . . 17 VAL CA . 18610 1 71 . 1 1 17 17 VAL N N 15 117.909 0.040 . 1 . . . . 17 VAL N . 18610 1 72 . 1 1 18 18 GLU H H 1 8.428 0.005 . 1 . . . . 18 GLU H . 18610 1 73 . 1 1 18 18 GLU CA C 13 52.455 0.040 . 1 . . . . 18 GLU CA . 18610 1 74 . 1 1 18 18 GLU N N 15 118.459 0.040 . 1 . . . . 18 GLU N . 18610 1 75 . 1 1 19 19 PRO C C 13 175.435 0.040 . 1 . . . . 19 PRO C . 18610 1 76 . 1 1 19 19 PRO CA C 13 65.265 0.040 . 1 . . . . 19 PRO CA . 18610 1 77 . 1 1 19 19 PRO CB C 13 33.405 0.040 . 1 . . . . 19 PRO CB . 18610 1 78 . 1 1 20 20 SER H H 1 7.388 0.005 . 1 . . . . 20 SER H . 18610 1 79 . 1 1 20 20 SER C C 13 174.865 0.040 . 1 . . . . 20 SER C . 18610 1 80 . 1 1 20 20 SER CA C 13 57.505 0.040 . 1 . . . . 20 SER CA . 18610 1 81 . 1 1 20 20 SER CB C 13 63.375 0.040 . 1 . . . . 20 SER CB . 18610 1 82 . 1 1 20 20 SER N N 15 104.219 0.040 . 1 . . . . 20 SER N . 18610 1 83 . 1 1 21 21 ASP H H 1 8.328 0.005 . 1 . . . . 21 ASP H . 18610 1 84 . 1 1 21 21 ASP C C 13 176.185 0.040 . 1 . . . . 21 ASP C . 18610 1 85 . 1 1 21 21 ASP CA C 13 55.495 0.040 . 1 . . . . 21 ASP CA . 18610 1 86 . 1 1 21 21 ASP N N 15 125.279 0.040 . 1 . . . . 21 ASP N . 18610 1 87 . 1 1 22 22 THR H H 1 8.368 0.005 . 1 . . . . 22 THR H . 18610 1 88 . 1 1 22 22 THR C C 13 173.865 0.040 . 1 . . . . 22 THR C . 18610 1 89 . 1 1 22 22 THR CA C 13 59.825 0.040 . 1 . . . . 22 THR CA . 18610 1 90 . 1 1 22 22 THR N N 15 110.609 0.040 . 1 . . . . 22 THR N . 18610 1 91 . 1 1 23 23 ILE H H 1 8.828 0.005 . 1 . . . . 23 ILE H . 18610 1 92 . 1 1 23 23 ILE CA C 13 62.145 0.040 . 1 . . . . 23 ILE CA . 18610 1 93 . 1 1 23 23 ILE N N 15 121.579 0.040 . 1 . . . . 23 ILE N . 18610 1 94 . 1 1 24 24 GLU CA C 13 56.825 0.040 . 1 . . . . 24 GLU CA . 18610 1 95 . 1 1 25 25 ASN H H 1 8.248 0.005 . 1 . . . . 25 ASN H . 18610 1 96 . 1 1 25 25 ASN C C 13 178.425 0.040 . 1 . . . . 25 ASN C . 18610 1 97 . 1 1 25 25 ASN CA C 13 56.365 0.040 . 1 . . . . 25 ASN CA . 18610 1 98 . 1 1 25 25 ASN CB C 13 38.965 0.040 . 1 . . . . 25 ASN CB . 18610 1 99 . 1 1 25 25 ASN N N 15 122.729 0.040 . 1 . . . . 25 ASN N . 18610 1 100 . 1 1 26 26 VAL H H 1 8.388 0.005 . 1 . . . . 26 VAL H . 18610 1 101 . 1 1 26 26 VAL C C 13 177.685 0.040 . 1 . . . . 26 VAL C . 18610 1 102 . 1 1 26 26 VAL CA C 13 61.645 0.040 . 1 . . . . 26 VAL CA . 18610 1 103 . 1 1 26 26 VAL N N 15 123.179 0.040 . 1 . . . . 26 VAL N . 18610 1 104 . 1 1 27 27 LYS H H 1 8.848 0.005 . 1 . . . . 27 LYS H . 18610 1 105 . 1 1 27 27 LYS CA C 13 58.955 0.040 . 1 . . . . 27 LYS CA . 18610 1 106 . 1 1 27 27 LYS N N 15 120.069 0.040 . 1 . . . . 27 LYS N . 18610 1 107 . 1 1 28 28 ALA H H 1 8.068 0.005 . 1 . . . . 28 ALA H . 18610 1 108 . 1 1 28 28 ALA C C 13 180.225 0.040 . 1 . . . . 28 ALA C . 18610 1 109 . 1 1 28 28 ALA CA C 13 52.845 0.040 . 1 . . . . 28 ALA CA . 18610 1 110 . 1 1 28 28 ALA N N 15 124.449 0.040 . 1 . . . . 28 ALA N . 18610 1 111 . 1 1 29 29 LYS H H 1 8.018 0.005 . 1 . . . . 29 LYS H . 18610 1 112 . 1 1 29 29 LYS CA C 13 59.525 0.040 . 1 . . . . 29 LYS CA . 18610 1 113 . 1 1 29 29 LYS N N 15 121.239 0.040 . 1 . . . . 29 LYS N . 18610 1 114 . 1 1 30 30 ILE C C 13 177.795 0.040 . 1 . . . . 30 ILE C . 18610 1 115 . 1 1 31 31 GLN H H 1 8.848 0.005 . 1 . . . . 31 GLN H . 18610 1 116 . 1 1 31 31 GLN C C 13 179.225 0.040 . 1 . . . . 31 GLN C . 18610 1 117 . 1 1 31 31 GLN N N 15 124.019 0.040 . 1 . . . . 31 GLN N . 18610 1 118 . 1 1 32 32 ASP H H 1 8.438 0.005 . 1 . . . . 32 ASP H . 18610 1 119 . 1 1 32 32 ASP CA C 13 57.115 0.040 . 1 . . . . 32 ASP CA . 18610 1 120 . 1 1 32 32 ASP N N 15 120.989 0.040 . 1 . . . . 32 ASP N . 18610 1 121 . 1 1 33 33 LYS C C 13 177.785 0.040 . 1 . . . . 33 LYS C . 18610 1 122 . 1 1 34 34 GLU H H 1 8.738 0.005 . 1 . . . . 34 GLU H . 18610 1 123 . 1 1 34 34 GLU C C 13 177.625 0.040 . 1 . . . . 34 GLU C . 18610 1 124 . 1 1 34 34 GLU N N 15 115.189 0.040 . 1 . . . . 34 GLU N . 18610 1 125 . 1 1 35 35 GLY H H 1 8.768 0.005 . 1 . . . . 35 GLY H . 18610 1 126 . 1 1 35 35 GLY CA C 13 45.885 0.040 . 1 . . . . 35 GLY CA . 18610 1 127 . 1 1 35 35 GLY N N 15 110.689 0.040 . 1 . . . . 35 GLY N . 18610 1 128 . 1 1 38 38 PRO C C 13 178.135 0.040 . 1 . . . . 38 PRO C . 18610 1 129 . 1 1 39 39 ASP H H 1 8.918 0.005 . 1 . . . . 39 ASP H . 18610 1 130 . 1 1 39 39 ASP N N 15 115.639 0.040 . 1 . . . . 39 ASP N . 18610 1 131 . 1 1 40 40 GLN H H 1 8.038 0.005 . 1 . . . . 40 GLN H . 18610 1 132 . 1 1 40 40 GLN C C 13 176.485 0.040 . 1 . . . . 40 GLN C . 18610 1 133 . 1 1 40 40 GLN CA C 13 56.695 0.040 . 1 . . . . 40 GLN CA . 18610 1 134 . 1 1 40 40 GLN N N 15 117.279 0.040 . 1 . . . . 40 GLN N . 18610 1 135 . 1 1 41 41 GLN H H 1 7.888 0.005 . 1 . . . . 41 GLN H . 18610 1 136 . 1 1 41 41 GLN CA C 13 56.415 0.040 . 1 . . . . 41 GLN CA . 18610 1 137 . 1 1 41 41 GLN N N 15 120.869 0.040 . 1 . . . . 41 GLN N . 18610 1 138 . 1 1 44 44 ILE C C 13 176.235 0.040 . 1 . . . . 44 ILE C . 18610 1 139 . 1 1 45 45 PHE H H 1 8.748 0.005 . 1 . . . . 45 PHE H . 18610 1 140 . 1 1 45 45 PHE C C 13 174.795 0.040 . 1 . . . . 45 PHE C . 18610 1 141 . 1 1 45 45 PHE CA C 13 57.205 0.040 . 1 . . . . 45 PHE CA . 18610 1 142 . 1 1 45 45 PHE N N 15 122.899 0.040 . 1 . . . . 45 PHE N . 18610 1 143 . 1 1 46 46 ALA H H 1 9.178 0.005 . 1 . . . . 46 ALA H . 18610 1 144 . 1 1 46 46 ALA C C 13 177.595 0.040 . 1 . . . . 46 ALA C . 18610 1 145 . 1 1 46 46 ALA CA C 13 52.425 0.040 . 1 . . . . 46 ALA CA . 18610 1 146 . 1 1 46 46 ALA N N 15 135.359 0.040 . 1 . . . . 46 ALA N . 18610 1 147 . 1 1 47 47 GLY H H 1 8.618 0.005 . 1 . . . . 47 GLY H . 18610 1 148 . 1 1 47 47 GLY C C 13 173.725 0.040 . 1 . . . . 47 GLY C . 18610 1 149 . 1 1 47 47 GLY CA C 13 45.505 0.040 . 1 . . . . 47 GLY CA . 18610 1 150 . 1 1 47 47 GLY N N 15 103.959 0.040 . 1 . . . . 47 GLY N . 18610 1 151 . 1 1 48 48 LYS H H 1 8.068 0.005 . 1 . . . . 48 LYS H . 18610 1 152 . 1 1 48 48 LYS C C 13 174.635 0.040 . 1 . . . . 48 LYS C . 18610 1 153 . 1 1 48 48 LYS CA C 13 54.305 0.040 . 1 . . . . 48 LYS CA . 18610 1 154 . 1 1 48 48 LYS CB C 13 34.465 0.040 . 1 . . . . 48 LYS CB . 18610 1 155 . 1 1 48 48 LYS N N 15 122.929 0.040 . 1 . . . . 48 LYS N . 18610 1 156 . 1 1 49 49 GLN H H 1 8.958 0.005 . 1 . . . . 49 GLN H . 18610 1 157 . 1 1 49 49 GLN C C 13 175.585 0.040 . 1 . . . . 49 GLN C . 18610 1 158 . 1 1 49 49 GLN CA C 13 55.945 0.040 . 1 . . . . 49 GLN CA . 18610 1 159 . 1 1 49 49 GLN N N 15 123.199 0.040 . 1 . . . . 49 GLN N . 18610 1 160 . 1 1 50 50 LEU H H 1 8.518 0.005 . 1 . . . . 50 LEU H . 18610 1 161 . 1 1 50 50 LEU CA C 13 53.705 0.040 . 1 . . . . 50 LEU CA . 18610 1 162 . 1 1 50 50 LEU N N 15 125.589 0.040 . 1 . . . . 50 LEU N . 18610 1 163 . 1 1 51 51 GLU C C 13 175.725 0.040 . 1 . . . . 51 GLU C . 18610 1 164 . 1 1 51 51 GLU CA C 13 56.575 0.040 . 1 . . . . 51 GLU CA . 18610 1 165 . 1 1 52 52 ASP H H 1 8.678 0.005 . 1 . . . . 52 ASP H . 18610 1 166 . 1 1 52 52 ASP CA C 13 55.425 0.040 . 1 . . . . 52 ASP CA . 18610 1 167 . 1 1 52 52 ASP N N 15 121.749 0.040 . 1 . . . . 52 ASP N . 18610 1 168 . 1 1 53 53 GLY C C 13 174.985 0.040 . 1 . . . . 53 GLY C . 18610 1 169 . 1 1 53 53 GLY CA C 13 45.325 0.040 . 1 . . . . 53 GLY CA . 18610 1 170 . 1 1 54 54 ARG H H 1 7.738 0.005 . 1 . . . . 54 ARG H . 18610 1 171 . 1 1 54 54 ARG C C 13 175.215 0.040 . 1 . . . . 54 ARG C . 18610 1 172 . 1 1 54 54 ARG CA C 13 54.335 0.040 . 1 . . . . 54 ARG CA . 18610 1 173 . 1 1 54 54 ARG N N 15 121.019 0.040 . 1 . . . . 54 ARG N . 18610 1 174 . 1 1 55 55 THR H H 1 9.018 0.005 . 1 . . . . 55 THR H . 18610 1 175 . 1 1 55 55 THR C C 13 176.465 0.040 . 1 . . . . 55 THR C . 18610 1 176 . 1 1 55 55 THR CA C 13 59.425 0.040 . 1 . . . . 55 THR CA . 18610 1 177 . 1 1 55 55 THR N N 15 109.079 0.040 . 1 . . . . 55 THR N . 18610 1 178 . 1 1 56 56 LEU H H 1 8.318 0.005 . 1 . . . . 56 LEU H . 18610 1 179 . 1 1 56 56 LEU C C 13 180.955 0.040 . 1 . . . . 56 LEU C . 18610 1 180 . 1 1 56 56 LEU CA C 13 58.455 0.040 . 1 . . . . 56 LEU CA . 18610 1 181 . 1 1 56 56 LEU N N 15 118.289 0.040 . 1 . . . . 56 LEU N . 18610 1 182 . 1 1 57 57 SER H H 1 8.938 0.005 . 1 . . . . 57 SER H . 18610 1 183 . 1 1 57 57 SER C C 13 178.675 0.040 . 1 . . . . 57 SER C . 18610 1 184 . 1 1 57 57 SER CA C 13 60.765 0.040 . 1 . . . . 57 SER CA . 18610 1 185 . 1 1 57 57 SER N N 15 114.529 0.040 . 1 . . . . 57 SER N . 18610 1 186 . 1 1 58 58 ASP H H 1 8.118 0.005 . 1 . . . . 58 ASP H . 18610 1 187 . 1 1 58 58 ASP C C 13 177.275 0.040 . 1 . . . . 58 ASP C . 18610 1 188 . 1 1 58 58 ASP CA C 13 57.055 0.040 . 1 . . . . 58 ASP CA . 18610 1 189 . 1 1 58 58 ASP N N 15 125.279 0.040 . 1 . . . . 58 ASP N . 18610 1 190 . 1 1 59 59 TYR H H 1 7.418 0.005 . 1 . . . . 59 TYR H . 18610 1 191 . 1 1 59 59 TYR C C 13 174.815 0.040 . 1 . . . . 59 TYR C . 18610 1 192 . 1 1 59 59 TYR CA C 13 58.095 0.040 . 1 . . . . 59 TYR CA . 18610 1 193 . 1 1 59 59 TYR N N 15 116.899 0.040 . 1 . . . . 59 TYR N . 18610 1 194 . 1 1 60 60 ASN H H 1 8.258 0.005 . 1 . . . . 60 ASN H . 18610 1 195 . 1 1 60 60 ASN CA C 13 53.965 0.040 . 1 . . . . 60 ASN CA . 18610 1 196 . 1 1 60 60 ASN N N 15 116.969 0.040 . 1 . . . . 60 ASN N . 18610 1 197 . 1 1 61 61 ILE C C 13 174.355 0.040 . 1 . . . . 61 ILE C . 18610 1 198 . 1 1 61 61 ILE CA C 13 62.305 0.040 . 1 . . . . 61 ILE CA . 18610 1 199 . 1 1 62 62 GLN H H 1 8.078 0.005 . 1 . . . . 62 GLN H . 18610 1 200 . 1 1 62 62 GLN C C 13 175.295 0.040 . 1 . . . . 62 GLN C . 18610 1 201 . 1 1 62 62 GLN CA C 13 53.545 0.040 . 1 . . . . 62 GLN CA . 18610 1 202 . 1 1 62 62 GLN CB C 13 31.835 0.040 . 1 . . . . 62 GLN CB . 18610 1 203 . 1 1 62 62 GLN N N 15 126.059 0.040 . 1 . . . . 62 GLN N . 18610 1 204 . 1 1 63 63 LYS H H 1 8.878 0.005 . 1 . . . . 63 LYS H . 18610 1 205 . 1 1 63 63 LYS C C 13 176.785 0.040 . 1 . . . . 63 LYS C . 18610 1 206 . 1 1 63 63 LYS CA C 13 57.495 0.040 . 1 . . . . 63 LYS CA . 18610 1 207 . 1 1 63 63 LYS CB C 13 32.495 0.040 . 1 . . . . 63 LYS CB . 18610 1 208 . 1 1 63 63 LYS N N 15 120.929 0.040 . 1 . . . . 63 LYS N . 18610 1 209 . 1 1 64 64 GLU H H 1 9.678 0.005 . 1 . . . . 64 GLU H . 18610 1 210 . 1 1 64 64 GLU C C 13 175.335 0.040 . 1 . . . . 64 GLU C . 18610 1 211 . 1 1 64 64 GLU CA C 13 57.795 0.040 . 1 . . . . 64 GLU CA . 18610 1 212 . 1 1 64 64 GLU N N 15 115.739 0.040 . 1 . . . . 64 GLU N . 18610 1 213 . 1 1 65 65 SER H H 1 7.988 0.005 . 1 . . . . 65 SER H . 18610 1 214 . 1 1 65 65 SER C C 13 172.115 0.040 . 1 . . . . 65 SER C . 18610 1 215 . 1 1 65 65 SER CA C 13 60.925 0.040 . 1 . . . . 65 SER CA . 18610 1 216 . 1 1 65 65 SER CB C 13 64.995 0.040 . 1 . . . . 65 SER CB . 18610 1 217 . 1 1 65 65 SER N N 15 116.799 0.040 . 1 . . . . 65 SER N . 18610 1 218 . 1 1 66 66 THR H H 1 9.218 0.005 . 1 . . . . 66 THR H . 18610 1 219 . 1 1 66 66 THR C C 13 173.795 0.040 . 1 . . . . 66 THR C . 18610 1 220 . 1 1 66 66 THR CA C 13 62.155 0.040 . 1 . . . . 66 THR CA . 18610 1 221 . 1 1 66 66 THR N N 15 117.569 0.040 . 1 . . . . 66 THR N . 18610 1 222 . 1 1 67 67 LEU H H 1 9.558 0.005 . 1 . . . . 67 LEU H . 18610 1 223 . 1 1 67 67 LEU C C 13 175.745 0.040 . 1 . . . . 67 LEU C . 18610 1 224 . 1 1 67 67 LEU CA C 13 53.905 0.040 . 1 . . . . 67 LEU CA . 18610 1 225 . 1 1 67 67 LEU N N 15 128.739 0.040 . 1 . . . . 67 LEU N . 18610 1 226 . 1 1 68 68 HIS H H 1 9.198 0.005 . 1 . . . . 68 HIS H . 18610 1 227 . 1 1 68 68 HIS C C 13 173.745 0.040 . 1 . . . . 68 HIS C . 18610 1 228 . 1 1 68 68 HIS CA C 13 55.145 0.040 . 1 . . . . 68 HIS CA . 18610 1 229 . 1 1 68 68 HIS N N 15 116.689 0.040 . 1 . . . . 68 HIS N . 18610 1 230 . 1 1 69 69 LEU H H 1 8.408 0.005 . 1 . . . . 69 LEU H . 18610 1 231 . 1 1 69 69 LEU C C 13 176.525 0.040 . 1 . . . . 69 LEU C . 18610 1 232 . 1 1 69 69 LEU CA C 13 54.235 0.040 . 1 . . . . 69 LEU CA . 18610 1 233 . 1 1 69 69 LEU N N 15 124.369 0.040 . 1 . . . . 69 LEU N . 18610 1 234 . 1 1 70 70 VAL H H 1 8.888 0.005 . 1 . . . . 70 VAL H . 18610 1 235 . 1 1 70 70 VAL CA C 13 59.535 0.040 . 1 . . . . 70 VAL CA . 18610 1 236 . 1 1 70 70 VAL N N 15 117.569 0.040 . 1 . . . . 70 VAL N . 18610 1 237 . 1 1 71 71 LEU H H 1 8.758 0.005 . 1 . . . . 71 LEU H . 18610 1 238 . 1 1 71 71 LEU C C 13 175.275 0.040 . 1 . . . . 71 LEU C . 18610 1 239 . 1 1 71 71 LEU CA C 13 55.405 0.040 . 1 . . . . 71 LEU CA . 18610 1 240 . 1 1 71 71 LEU N N 15 123.919 0.040 . 1 . . . . 71 LEU N . 18610 1 241 . 1 1 72 72 ARG H H 1 8.478 0.005 . 1 . . . . 72 ARG H . 18610 1 242 . 1 1 72 72 ARG C C 13 175.895 0.040 . 1 . . . . 72 ARG C . 18610 1 243 . 1 1 72 72 ARG CA C 13 56.115 0.040 . 1 . . . . 72 ARG CA . 18610 1 244 . 1 1 72 72 ARG CB C 13 30.705 0.040 . 1 . . . . 72 ARG CB . 18610 1 245 . 1 1 72 72 ARG N N 15 123.859 0.040 . 1 . . . . 72 ARG N . 18610 1 246 . 1 1 73 73 LEU H H 1 8.798 0.005 . 1 . . . . 73 LEU H . 18610 1 247 . 1 1 73 73 LEU C C 13 177.515 0.040 . 1 . . . . 73 LEU C . 18610 1 248 . 1 1 73 73 LEU CA C 13 54.745 0.040 . 1 . . . . 73 LEU CA . 18610 1 249 . 1 1 73 73 LEU CB C 13 41.985 0.040 . 1 . . . . 73 LEU CB . 18610 1 250 . 1 1 73 73 LEU N N 15 126.139 0.040 . 1 . . . . 73 LEU N . 18610 1 251 . 1 1 74 74 ARG H H 1 8.928 0.005 . 1 . . . . 74 ARG H . 18610 1 252 . 1 1 74 74 ARG C C 13 177.245 0.040 . 1 . . . . 74 ARG C . 18610 1 253 . 1 1 74 74 ARG CA C 13 56.555 0.040 . 1 . . . . 74 ARG CA . 18610 1 254 . 1 1 74 74 ARG CB C 13 30.355 0.040 . 1 . . . . 74 ARG CB . 18610 1 255 . 1 1 74 74 ARG N N 15 123.899 0.040 . 1 . . . . 74 ARG N . 18610 1 256 . 1 1 75 75 GLY H H 1 8.848 0.005 . 1 . . . . 75 GLY H . 18610 1 257 . 1 1 75 75 GLY C C 13 173.965 0.040 . 1 . . . . 75 GLY C . 18610 1 258 . 1 1 75 75 GLY CA C 13 45.355 0.040 . 1 . . . . 75 GLY CA . 18610 1 259 . 1 1 75 75 GLY N N 15 112.369 0.040 . 1 . . . . 75 GLY N . 18610 1 260 . 1 1 76 76 GLY H H 1 8.338 0.005 . 1 . . . . 76 GLY H . 18610 1 261 . 1 1 76 76 GLY CA C 13 46.145 0.040 . 1 . . . . 76 GLY CA . 18610 1 262 . 1 1 76 76 GLY N N 15 115.919 0.040 . 1 . . . . 76 GLY N . 18610 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 18610 _Assigned_chem_shift_list.ID 2 _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 'Denatured state of ubiquitin at 258K and 2500 bar' _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' . . . 18610 2 2 '3D HNCO' . . . 18610 2 3 '3D HNCA' . . . 18610 2 4 '3D CBCA(CO)NH' . . . 18610 2 5 '3D 1H-15N NOESY' . . . 18610 2 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 . 2 1 1 1 MET C C 13 172.285 0.040 . 1 . . . . 1 MET C . 18610 2 2 . 2 1 1 1 MET CA C 13 54.675 0.040 . 1 . . . . 1 MET CA . 18610 2 3 . 2 1 1 1 MET CB C 13 32.565 0.040 . 1 . . . . 1 MET CB . 18610 2 4 . 2 1 2 2 GLN H H 1 9.108 0.005 . 1 . . . . 2 GLN H . 18610 2 5 . 2 1 2 2 GLN C C 13 175.355 0.040 . 1 . . . . 2 GLN C . 18610 2 6 . 2 1 2 2 GLN CA C 13 55.515 0.040 . 1 . . . . 2 GLN CA . 18610 2 7 . 2 1 2 2 GLN CB C 13 29.545 0.040 . 1 . . . . 2 GLN CB . 18610 2 8 . 2 1 2 2 GLN N N 15 124.939 0.040 . 1 . . . . 2 GLN N . 18610 2 9 . 2 1 3 3 ILE H H 1 8.818 0.005 . 1 . . . . 3 ILE H . 18610 2 10 . 2 1 3 3 ILE C C 13 175.835 0.040 . 1 . . . . 3 ILE C . 18610 2 11 . 2 1 3 3 ILE CA C 13 60.695 0.040 . 1 . . . . 3 ILE CA . 18610 2 12 . 2 1 3 3 ILE CB C 13 38.555 0.040 . 1 . . . . 3 ILE CB . 18610 2 13 . 2 1 3 3 ILE N N 15 125.429 0.040 . 1 . . . . 3 ILE N . 18610 2 14 . 2 1 4 4 PHE H H 1 8.978 0.005 . 1 . . . . 4 PHE H . 18610 2 15 . 2 1 4 4 PHE C C 13 175.345 0.040 . 1 . . . . 4 PHE C . 18610 2 16 . 2 1 4 4 PHE CA C 13 57.825 0.040 . 1 . . . . 4 PHE CA . 18610 2 17 . 2 1 4 4 PHE CB C 13 39.755 0.040 . 1 . . . . 4 PHE CB . 18610 2 18 . 2 1 4 4 PHE N N 15 127.339 0.040 . 1 . . . . 4 PHE N . 18610 2 19 . 2 1 5 5 VAL H H 1 8.518 0.005 . 1 . . . . 5 VAL H . 18610 2 20 . 2 1 5 5 VAL C C 13 175.195 0.040 . 1 . . . . 5 VAL C . 18610 2 21 . 2 1 5 5 VAL CA C 13 61.535 0.040 . 1 . . . . 5 VAL CA . 18610 2 22 . 2 1 5 5 VAL CB C 13 33.095 0.040 . 1 . . . . 5 VAL CB . 18610 2 23 . 2 1 5 5 VAL N N 15 126.589 0.040 . 1 . . . . 5 VAL N . 18610 2 24 . 2 1 6 6 LYS H H 1 8.758 0.005 . 1 . . . . 6 LYS H . 18610 2 25 . 2 1 6 6 LYS C C 13 176.915 0.040 . 1 . . . . 6 LYS C . 18610 2 26 . 2 1 6 6 LYS CA C 13 56.375 0.040 . 1 . . . . 6 LYS CA . 18610 2 27 . 2 1 6 6 LYS CB C 13 33.015 0.040 . 1 . . . . 6 LYS CB . 18610 2 28 . 2 1 6 6 LYS N N 15 127.559 0.040 . 1 . . . . 6 LYS N . 18610 2 29 . 2 1 7 7 THR H H 1 8.778 0.005 . 1 . . . . 7 THR H . 18610 2 30 . 2 1 7 7 THR C C 13 174.585 0.040 . 1 . . . . 7 THR C . 18610 2 31 . 2 1 7 7 THR CA C 13 61.935 0.040 . 1 . . . . 7 THR CA . 18610 2 32 . 2 1 7 7 THR CB C 13 69.825 0.040 . 1 . . . . 7 THR CB . 18610 2 33 . 2 1 7 7 THR N N 15 119.209 0.040 . 1 . . . . 7 THR N . 18610 2 34 . 2 1 8 8 LEU H H 1 8.928 0.005 . 1 . . . . 8 LEU H . 18610 2 35 . 2 1 8 8 LEU C C 13 177.865 0.040 . 1 . . . . 8 LEU C . 18610 2 36 . 2 1 8 8 LEU CA C 13 55.235 0.040 . 1 . . . . 8 LEU CA . 18610 2 37 . 2 1 8 8 LEU CB C 13 41.965 0.040 . 1 . . . . 8 LEU CB . 18610 2 38 . 2 1 8 8 LEU N N 15 126.589 0.040 . 1 . . . . 8 LEU N . 18610 2 39 . 2 1 9 9 THR H H 1 8.598 0.005 . 1 . . . . 9 THR H . 18610 2 40 . 2 1 9 9 THR C C 13 175.235 0.040 . 1 . . . . 9 THR C . 18610 2 41 . 2 1 9 9 THR CA C 13 61.625 0.040 . 1 . . . . 9 THR CA . 18610 2 42 . 2 1 9 9 THR CB C 13 69.815 0.040 . 1 . . . . 9 THR CB . 18610 2 43 . 2 1 9 9 THR N N 15 115.389 0.040 . 1 . . . . 9 THR N . 18610 2 44 . 2 1 10 10 GLY H H 1 8.668 0.005 . 1 . . . . 10 GLY H . 18610 2 45 . 2 1 10 10 GLY C C 13 174.075 0.040 . 1 . . . . 10 GLY C . 18610 2 46 . 2 1 10 10 GLY CA C 13 45.315 0.040 . 1 . . . . 10 GLY CA . 18610 2 47 . 2 1 10 10 GLY N N 15 112.439 0.040 . 1 . . . . 10 GLY N . 18610 2 48 . 2 1 11 11 LYS H H 1 8.508 0.005 . 1 . . . . 11 LYS H . 18610 2 49 . 2 1 11 11 LYS C C 13 177.065 0.040 . 1 . . . . 11 LYS C . 18610 2 50 . 2 1 11 11 LYS CA C 13 55.935 0.040 . 1 . . . . 11 LYS CA . 18610 2 51 . 2 1 11 11 LYS CB C 13 33.135 0.040 . 1 . . . . 11 LYS CB . 18610 2 52 . 2 1 11 11 LYS N N 15 122.029 0.040 . 1 . . . . 11 LYS N . 18610 2 53 . 2 1 12 12 THR H H 1 8.808 0.005 . 1 . . . . 12 THR H . 18610 2 54 . 2 1 12 12 THR C C 13 174.505 0.040 . 1 . . . . 12 THR C . 18610 2 55 . 2 1 12 12 THR CA C 13 62.285 0.040 . 1 . . . . 12 THR CA . 18610 2 56 . 2 1 12 12 THR CB C 13 69.615 0.040 . 1 . . . . 12 THR CB . 18610 2 57 . 2 1 12 12 THR N N 15 119.129 0.040 . 1 . . . . 12 THR N . 18610 2 58 . 2 1 13 13 ILE H H 1 8.838 0.005 . 1 . . . . 13 ILE H . 18610 2 59 . 2 1 13 13 ILE C C 13 176.365 0.040 . 1 . . . . 13 ILE C . 18610 2 60 . 2 1 13 13 ILE CA C 13 60.735 0.040 . 1 . . . . 13 ILE CA . 18610 2 61 . 2 1 13 13 ILE CB C 13 38.605 0.040 . 1 . . . . 13 ILE CB . 18610 2 62 . 2 1 13 13 ILE N N 15 126.459 0.040 . 1 . . . . 13 ILE N . 18610 2 63 . 2 1 14 14 THR H H 1 8.858 0.005 . 1 . . . . 14 THR H . 18610 2 64 . 2 1 14 14 THR C C 13 174.145 0.040 . 1 . . . . 14 THR C . 18610 2 65 . 2 1 14 14 THR CA C 13 61.805 0.040 . 1 . . . . 14 THR CA . 18610 2 66 . 2 1 14 14 THR CB C 13 69.545 0.040 . 1 . . . . 14 THR CB . 18610 2 67 . 2 1 14 14 THR N N 15 122.519 0.040 . 1 . . . . 14 THR N . 18610 2 68 . 2 1 15 15 LEU H H 1 8.838 0.005 . 1 . . . . 15 LEU H . 18610 2 69 . 2 1 15 15 LEU C C 13 177.145 0.040 . 1 . . . . 15 LEU C . 18610 2 70 . 2 1 15 15 LEU CA C 13 54.785 0.040 . 1 . . . . 15 LEU CA . 18610 2 71 . 2 1 15 15 LEU CB C 13 42.225 0.040 . 1 . . . . 15 LEU CB . 18610 2 72 . 2 1 15 15 LEU N N 15 127.439 0.040 . 1 . . . . 15 LEU N . 18610 2 73 . 2 1 16 16 GLU H H 1 8.838 0.005 . 1 . . . . 16 GLU H . 18610 2 74 . 2 1 16 16 GLU C C 13 176.315 0.040 . 1 . . . . 16 GLU C . 18610 2 75 . 2 1 16 16 GLU CA C 13 56.085 0.040 . 1 . . . . 16 GLU CA . 18610 2 76 . 2 1 16 16 GLU CB C 13 29.995 0.040 . 1 . . . . 16 GLU CB . 18610 2 77 . 2 1 16 16 GLU N N 15 124.229 0.040 . 1 . . . . 16 GLU N . 18610 2 78 . 2 1 17 17 VAL H H 1 8.688 0.005 . 1 . . . . 17 VAL H . 18610 2 79 . 2 1 17 17 VAL C C 13 176.105 0.040 . 1 . . . . 17 VAL C . 18610 2 80 . 2 1 17 17 VAL CA C 13 61.645 0.040 . 1 . . . . 17 VAL CA . 18610 2 81 . 2 1 17 17 VAL CB C 13 32.975 0.040 . 1 . . . . 17 VAL CB . 18610 2 82 . 2 1 17 17 VAL N N 15 123.209 0.040 . 1 . . . . 17 VAL N . 18610 2 83 . 2 1 18 18 GLU H H 1 8.998 0.005 . 1 . . . . 18 GLU H . 18610 2 84 . 2 1 18 18 GLU CA C 13 54.185 0.040 . 1 . . . . 18 GLU CA . 18610 2 85 . 2 1 18 18 GLU N N 15 127.799 0.040 . 1 . . . . 18 GLU N . 18610 2 86 . 2 1 19 19 PRO C C 13 177.115 0.040 . 1 . . . . 19 PRO C . 18610 2 87 . 2 1 19 19 PRO CA C 13 63.205 0.040 . 1 . . . . 19 PRO CA . 18610 2 88 . 2 1 19 19 PRO CB C 13 32.275 0.040 . 1 . . . . 19 PRO CB . 18610 2 89 . 2 1 20 20 SER H H 1 8.918 0.005 . 1 . . . . 20 SER H . 18610 2 90 . 2 1 20 20 SER C C 13 174.605 0.040 . 1 . . . . 20 SER C . 18610 2 91 . 2 1 20 20 SER CA C 13 58.305 0.040 . 1 . . . . 20 SER CA . 18610 2 92 . 2 1 20 20 SER CB C 13 63.845 0.040 . 1 . . . . 20 SER CB . 18610 2 93 . 2 1 20 20 SER N N 15 117.589 0.040 . 1 . . . . 20 SER N . 18610 2 94 . 2 1 21 21 ASP H H 1 8.788 0.005 . 1 . . . . 21 ASP H . 18610 2 95 . 2 1 21 21 ASP C C 13 176.535 0.040 . 1 . . . . 21 ASP C . 18610 2 96 . 2 1 21 21 ASP CA C 13 54.205 0.040 . 1 . . . . 21 ASP CA . 18610 2 97 . 2 1 21 21 ASP CB C 13 40.925 0.040 . 1 . . . . 21 ASP CB . 18610 2 98 . 2 1 21 21 ASP N N 15 123.409 0.040 . 1 . . . . 21 ASP N . 18610 2 99 . 2 1 22 22 THR H H 1 8.538 0.005 . 1 . . . . 22 THR H . 18610 2 100 . 2 1 22 22 THR C C 13 174.805 0.040 . 1 . . . . 22 THR C . 18610 2 101 . 2 1 22 22 THR CA C 13 61.925 0.040 . 1 . . . . 22 THR CA . 18610 2 102 . 2 1 22 22 THR CB C 13 69.855 0.040 . 1 . . . . 22 THR CB . 18610 2 103 . 2 1 22 22 THR N N 15 115.869 0.040 . 1 . . . . 22 THR N . 18610 2 104 . 2 1 23 23 ILE H H 1 8.638 0.005 . 1 . . . . 23 ILE H . 18610 2 105 . 2 1 23 23 ILE C C 13 176.905 0.040 . 1 . . . . 23 ILE C . 18610 2 106 . 2 1 23 23 ILE CA C 13 61.585 0.040 . 1 . . . . 23 ILE CA . 18610 2 107 . 2 1 23 23 ILE CB C 13 40.125 0.040 . 1 . . . . 23 ILE CB . 18610 2 108 . 2 1 23 23 ILE N N 15 124.639 0.040 . 1 . . . . 23 ILE N . 18610 2 109 . 2 1 24 24 GLU H H 1 8.858 0.005 . 1 . . . . 24 GLU H . 18610 2 110 . 2 1 24 24 GLU C C 13 176.735 0.040 . 1 . . . . 24 GLU C . 18610 2 111 . 2 1 24 24 GLU CA C 13 56.875 0.040 . 1 . . . . 24 GLU CA . 18610 2 112 . 2 1 24 24 GLU CB C 13 29.885 0.040 . 1 . . . . 24 GLU CB . 18610 2 113 . 2 1 24 24 GLU N N 15 125.339 0.040 . 1 . . . . 24 GLU N . 18610 2 114 . 2 1 25 25 ASN H H 1 8.828 0.005 . 1 . . . . 25 ASN H . 18610 2 115 . 2 1 25 25 ASN C C 13 175.835 0.040 . 1 . . . . 25 ASN C . 18610 2 116 . 2 1 25 25 ASN CA C 13 53.545 0.040 . 1 . . . . 25 ASN CA . 18610 2 117 . 2 1 25 25 ASN CB C 13 38.495 0.040 . 1 . . . . 25 ASN CB . 18610 2 118 . 2 1 25 25 ASN N N 15 121.719 0.040 . 1 . . . . 25 ASN N . 18610 2 119 . 2 1 26 26 VAL H H 1 8.538 0.005 . 1 . . . . 26 VAL H . 18610 2 120 . 2 1 26 26 VAL C C 13 176.955 0.040 . 1 . . . . 26 VAL C . 18610 2 121 . 2 1 26 26 VAL CA C 13 63.065 0.040 . 1 . . . . 26 VAL CA . 18610 2 122 . 2 1 26 26 VAL N N 15 122.449 0.040 . 1 . . . . 26 VAL N . 18610 2 123 . 2 1 27 27 LYS H H 1 8.658 0.005 . 1 . . . . 27 LYS H . 18610 2 124 . 2 1 27 27 LYS C C 13 177.025 0.040 . 1 . . . . 27 LYS C . 18610 2 125 . 2 1 27 27 LYS CA C 13 56.685 0.040 . 1 . . . . 27 LYS CA . 18610 2 126 . 2 1 27 27 LYS N N 15 125.759 0.040 . 1 . . . . 27 LYS N . 18610 2 127 . 2 1 28 28 ALA H H 1 8.608 0.005 . 1 . . . . 28 ALA H . 18610 2 128 . 2 1 28 28 ALA C C 13 178.165 0.040 . 1 . . . . 28 ALA C . 18610 2 129 . 2 1 28 28 ALA CA C 13 52.765 0.040 . 1 . . . . 28 ALA CA . 18610 2 130 . 2 1 28 28 ALA CB C 13 19.365 0.040 . 1 . . . . 28 ALA CB . 18610 2 131 . 2 1 28 28 ALA N N 15 125.979 0.040 . 1 . . . . 28 ALA N . 18610 2 132 . 2 1 29 29 LYS H H 1 8.568 0.005 . 1 . . . . 29 LYS H . 18610 2 133 . 2 1 29 29 LYS C C 13 177.275 0.040 . 1 . . . . 29 LYS C . 18610 2 134 . 2 1 29 29 LYS CA C 13 56.465 0.040 . 1 . . . . 29 LYS CA . 18610 2 135 . 2 1 29 29 LYS CB C 13 32.895 0.040 . 1 . . . . 29 LYS CB . 18610 2 136 . 2 1 29 29 LYS N N 15 122.219 0.040 . 1 . . . . 29 LYS N . 18610 2 137 . 2 1 30 30 ILE H H 1 8.588 0.005 . 1 . . . . 30 ILE H . 18610 2 138 . 2 1 30 30 ILE C C 13 176.685 0.040 . 1 . . . . 30 ILE C . 18610 2 139 . 2 1 30 30 ILE CA C 13 61.295 0.040 . 1 . . . . 30 ILE CA . 18610 2 140 . 2 1 30 30 ILE N N 15 124.339 0.040 . 1 . . . . 30 ILE N . 18610 2 141 . 2 1 31 31 GLN H H 1 8.848 0.005 . 1 . . . . 31 GLN H . 18610 2 142 . 2 1 31 31 GLN C C 13 176.125 0.040 . 1 . . . . 31 GLN C . 18610 2 143 . 2 1 31 31 GLN CA C 13 55.835 0.040 . 1 . . . . 31 GLN CA . 18610 2 144 . 2 1 31 31 GLN CB C 13 29.265 0.040 . 1 . . . . 31 GLN CB . 18610 2 145 . 2 1 31 31 GLN N N 15 125.899 0.040 . 1 . . . . 31 GLN N . 18610 2 146 . 2 1 32 32 ASP H H 1 8.818 0.005 . 1 . . . . 32 ASP H . 18610 2 147 . 2 1 32 32 ASP C C 13 176.625 0.040 . 1 . . . . 32 ASP C . 18610 2 148 . 2 1 32 32 ASP CA C 13 54.675 0.040 . 1 . . . . 32 ASP CA . 18610 2 149 . 2 1 32 32 ASP CB C 13 40.895 0.040 . 1 . . . . 32 ASP CB . 18610 2 150 . 2 1 32 32 ASP N N 15 123.529 0.040 . 1 . . . . 32 ASP N . 18610 2 151 . 2 1 33 33 LYS H H 1 8.668 0.005 . 1 . . . . 33 LYS H . 18610 2 152 . 2 1 33 33 LYS C C 13 176.985 0.040 . 1 . . . . 33 LYS C . 18610 2 153 . 2 1 33 33 LYS CA C 13 56.465 0.040 . 1 . . . . 33 LYS CA . 18610 2 154 . 2 1 33 33 LYS CB C 13 32.825 0.040 . 1 . . . . 33 LYS CB . 18610 2 155 . 2 1 33 33 LYS N N 15 122.489 0.040 . 1 . . . . 33 LYS N . 18610 2 156 . 2 1 34 34 GLU H H 1 8.718 0.005 . 1 . . . . 34 GLU H . 18610 2 157 . 2 1 34 34 GLU C C 13 177.215 0.040 . 1 . . . . 34 GLU C . 18610 2 158 . 2 1 34 34 GLU CA C 13 56.505 0.040 . 1 . . . . 34 GLU CA . 18610 2 159 . 2 1 34 34 GLU CB C 13 29.925 0.040 . 1 . . . . 34 GLU CB . 18610 2 160 . 2 1 34 34 GLU N N 15 122.389 0.040 . 1 . . . . 34 GLU N . 18610 2 161 . 2 1 35 35 GLY H H 1 8.668 0.005 . 1 . . . . 35 GLY H . 18610 2 162 . 2 1 35 35 GLY C C 13 173.875 0.040 . 1 . . . . 35 GLY C . 18610 2 163 . 2 1 35 35 GLY CA C 13 45.245 0.040 . 1 . . . . 35 GLY CA . 18610 2 164 . 2 1 35 35 GLY N N 15 111.119 0.040 . 1 . . . . 35 GLY N . 18610 2 165 . 2 1 36 36 ILE H H 1 8.428 0.005 . 1 . . . . 36 ILE H . 18610 2 166 . 2 1 36 36 ILE CA C 13 58.575 0.040 . 1 . . . . 36 ILE CA . 18610 2 167 . 2 1 36 36 ILE N N 15 122.819 0.040 . 1 . . . . 36 ILE N . 18610 2 168 . 2 1 38 38 PRO C C 13 177.395 0.040 . 1 . . . . 38 PRO C . 18610 2 169 . 2 1 38 38 PRO CA C 13 63.835 0.040 . 1 . . . . 38 PRO CA . 18610 2 170 . 2 1 38 38 PRO CB C 13 32.205 0.040 . 1 . . . . 38 PRO CB . 18610 2 171 . 2 1 39 39 ASP H H 1 8.908 0.005 . 1 . . . . 39 ASP H . 18610 2 172 . 2 1 39 39 ASP C C 13 177.055 0.040 . 1 . . . . 39 ASP C . 18610 2 173 . 2 1 39 39 ASP CA C 13 54.885 0.040 . 1 . . . . 39 ASP CA . 18610 2 174 . 2 1 39 39 ASP N N 15 119.739 0.040 . 1 . . . . 39 ASP N . 18610 2 175 . 2 1 40 40 GLN H H 1 8.438 0.005 . 1 . . . . 40 GLN H . 18610 2 176 . 2 1 40 40 GLN C C 13 177.035 0.040 . 1 . . . . 40 GLN C . 18610 2 177 . 2 1 40 40 GLN CA C 13 56.655 0.040 . 1 . . . . 40 GLN CA . 18610 2 178 . 2 1 40 40 GLN N N 15 121.549 0.040 . 1 . . . . 40 GLN N . 18610 2 179 . 2 1 41 41 GLN H H 1 8.588 0.005 . 1 . . . . 41 GLN H . 18610 2 180 . 2 1 41 41 GLN CA C 13 57.015 0.040 . 1 . . . . 41 GLN CA . 18610 2 181 . 2 1 41 41 GLN N N 15 121.589 0.040 . 1 . . . . 41 GLN N . 18610 2 182 . 2 1 45 45 PHE C C 13 174.105 0.040 . 9 . . . . 45 PHE C . 18610 2 183 . 2 1 46 46 ALA H H 1 8.798 0.005 . 9 . . . . 46 ALA H . 18610 2 184 . 2 1 46 46 ALA C C 13 178.585 0.040 . 9 . . . . 46 ALA C . 18610 2 185 . 2 1 46 46 ALA CA C 13 52.765 0.040 . 9 . . . . 46 ALA CA . 18610 2 186 . 2 1 46 46 ALA CB C 13 19.345 0.040 . 9 . . . . 46 ALA CB . 18610 2 187 . 2 1 46 46 ALA N N 15 129.829 0.040 . 9 . . . . 46 ALA N . 18610 2 188 . 2 1 47 47 GLY H H 1 8.028 0.005 . 1 . . . . 47 GLY H . 18610 2 189 . 2 1 47 47 GLY C C 13 174.575 0.040 . 1 . . . . 47 GLY C . 18610 2 190 . 2 1 47 47 GLY CA C 13 45.695 0.040 . 1 . . . . 47 GLY CA . 18610 2 191 . 2 1 47 47 GLY N N 15 108.179 0.040 . 1 . . . . 47 GLY N . 18610 2 192 . 2 1 48 48 LYS H H 1 8.348 0.005 . 1 . . . . 48 LYS H . 18610 2 193 . 2 1 48 48 LYS CA C 13 56.555 0.040 . 1 . . . . 48 LYS CA . 18610 2 194 . 2 1 48 48 LYS N N 15 122.179 0.040 . 1 . . . . 48 LYS N . 18610 2 195 . 2 1 49 49 GLN C C 13 176.775 0.040 . 1 . . . . 49 GLN C . 18610 2 196 . 2 1 50 50 LEU H H 1 8.608 0.005 . 1 . . . . 50 LEU H . 18610 2 197 . 2 1 50 50 LEU C C 13 177.895 0.040 . 1 . . . . 50 LEU C . 18610 2 198 . 2 1 50 50 LEU CA C 13 55.715 0.040 . 1 . . . . 50 LEU CA . 18610 2 199 . 2 1 50 50 LEU CB C 13 41.745 0.040 . 1 . . . . 50 LEU CB . 18610 2 200 . 2 1 50 50 LEU N N 15 124.259 0.040 . 1 . . . . 50 LEU N . 18610 2 201 . 2 1 51 51 GLU H H 1 8.648 0.005 . 1 . . . . 51 GLU H . 18610 2 202 . 2 1 51 51 GLU C C 13 176.845 0.040 . 1 . . . . 51 GLU C . 18610 2 203 . 2 1 51 51 GLU CA C 13 56.665 0.040 . 1 . . . . 51 GLU CA . 18610 2 204 . 2 1 51 51 GLU N N 15 123.419 0.040 . 1 . . . . 51 GLU N . 18610 2 205 . 2 1 52 52 ASP H H 1 8.778 0.005 . 1 . . . . 52 ASP H . 18610 2 206 . 2 1 52 52 ASP C C 13 177.425 0.040 . 1 . . . . 52 ASP C . 18610 2 207 . 2 1 52 52 ASP CA C 13 54.755 0.040 . 1 . . . . 52 ASP CA . 18610 2 208 . 2 1 52 52 ASP CB C 13 40.765 0.040 . 1 . . . . 52 ASP CB . 18610 2 209 . 2 1 52 52 ASP N N 15 121.929 0.040 . 1 . . . . 52 ASP N . 18610 2 210 . 2 1 53 53 GLY H H 1 8.668 0.005 . 1 . . . . 53 GLY H . 18610 2 211 . 2 1 53 53 GLY C C 13 174.975 0.040 . 1 . . . . 53 GLY C . 18610 2 212 . 2 1 53 53 GLY CA C 13 45.905 0.040 . 1 . . . . 53 GLY CA . 18610 2 213 . 2 1 53 53 GLY N N 15 110.219 0.040 . 1 . . . . 53 GLY N . 18610 2 214 . 2 1 54 54 ARG H H 1 8.218 0.005 . 1 . . . . 54 ARG H . 18610 2 215 . 2 1 54 54 ARG C C 13 177.025 0.040 . 1 . . . . 54 ARG C . 18610 2 216 . 2 1 54 54 ARG CA C 13 56.505 0.040 . 1 . . . . 54 ARG CA . 18610 2 217 . 2 1 54 54 ARG N N 15 121.699 0.040 . 1 . . . . 54 ARG N . 18610 2 218 . 2 1 55 55 THR H H 1 8.738 0.005 . 1 . . . . 55 THR H . 18610 2 219 . 2 1 55 55 THR C C 13 175.325 0.040 . 1 . . . . 55 THR C . 18610 2 220 . 2 1 55 55 THR CA C 13 62.555 0.040 . 1 . . . . 55 THR CA . 18610 2 221 . 2 1 55 55 THR N N 15 116.839 0.040 . 1 . . . . 55 THR N . 18610 2 222 . 2 1 56 56 LEU H H 1 8.708 0.005 . 1 . . . . 56 LEU H . 18610 2 223 . 2 1 56 56 LEU C C 13 178.055 0.040 . 1 . . . . 56 LEU C . 18610 2 224 . 2 1 56 56 LEU CA C 13 56.005 0.040 . 1 . . . . 56 LEU CA . 18610 2 225 . 2 1 56 56 LEU N N 15 125.549 0.040 . 1 . . . . 56 LEU N . 18610 2 226 . 2 1 57 57 SER H H 1 8.678 0.005 . 1 . . . . 57 SER H . 18610 2 227 . 2 1 57 57 SER CA C 13 59.125 0.040 . 1 . . . . 57 SER CA . 18610 2 228 . 2 1 57 57 SER N N 15 116.849 0.040 . 1 . . . . 57 SER N . 18610 2 229 . 2 1 58 58 ASP C C 13 177.065 0.040 . 1 . . . . 58 ASP C . 18610 2 230 . 2 1 59 59 TYR H H 1 8.408 0.005 . 1 . . . . 59 TYR H . 18610 2 231 . 2 1 59 59 TYR C C 13 176.595 0.040 . 1 . . . . 59 TYR C . 18610 2 232 . 2 1 59 59 TYR CA C 13 59.295 0.040 . 1 . . . . 59 TYR CA . 18610 2 233 . 2 1 59 59 TYR N N 15 121.779 0.040 . 1 . . . . 59 TYR N . 18610 2 234 . 2 1 60 60 ASN H H 1 8.588 0.005 . 1 . . . . 60 ASN H . 18610 2 235 . 2 1 60 60 ASN CA C 13 53.955 0.040 . 1 . . . . 60 ASN CA . 18610 2 236 . 2 1 60 60 ASN N N 15 121.009 0.040 . 1 . . . . 60 ASN N . 18610 2 237 . 2 1 67 67 LEU C C 13 177.795 0.040 . 1 . . . . 67 LEU C . 18610 2 238 . 2 1 67 67 LEU CA C 13 56.075 0.040 . 1 . . . . 67 LEU CA . 18610 2 239 . 2 1 67 67 LEU CB C 13 41.915 0.040 . 1 . . . . 67 LEU CB . 18610 2 240 . 2 1 68 68 HIS H H 1 8.638 0.005 . 1 . . . . 68 HIS H . 18610 2 241 . 2 1 68 68 HIS C C 13 175.315 0.040 . 1 . . . . 68 HIS C . 18610 2 242 . 2 1 68 68 HIS CA C 13 56.155 0.040 . 1 . . . . 68 HIS CA . 18610 2 243 . 2 1 68 68 HIS N N 15 119.509 0.040 . 1 . . . . 68 HIS N . 18610 2 244 . 2 1 69 69 LEU H H 1 8.308 0.005 . 1 . . . . 69 LEU H . 18610 2 245 . 2 1 69 69 LEU C C 13 175.745 0.040 . 9 . . . . 69 LEU C . 18610 2 246 . 2 1 69 69 LEU CA C 13 56.145 0.040 . 1 . . . . 69 LEU CA . 18610 2 247 . 2 1 69 69 LEU N N 15 123.809 0.040 . 1 . . . . 69 LEU N . 18610 2 248 . 2 1 70 70 VAL H H 1 8.628 0.005 . 9 . . . . 70 VAL H . 18610 2 249 . 2 1 70 70 VAL CA C 13 63.435 0.040 . 9 . . . . 70 VAL CA . 18610 2 250 . 2 1 70 70 VAL N N 15 117.829 0.040 . 9 . . . . 70 VAL N . 18610 2 251 . 2 1 74 74 ARG C C 13 177.155 0.040 . 1 . . . . 74 ARG C . 18610 2 252 . 2 1 74 74 ARG CA C 13 56.495 0.040 . 1 . . . . 74 ARG CA . 18610 2 253 . 2 1 74 74 ARG CB C 13 30.355 0.040 . 1 . . . . 74 ARG CB . 18610 2 254 . 2 1 75 75 GLY H H 1 8.608 0.005 . 1 . . . . 75 GLY H . 18610 2 255 . 2 1 75 75 GLY N N 15 111.159 0.040 . 1 . . . . 75 GLY N . 18610 2 stop_ save_