################################### # 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 53279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name His-TEV-Lag20 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53279 1 2 '3D HNCACB' . . . 53279 1 3 '3D CBCA(CO)NH' . . . 53279 1 4 '3D HNCO' . . . 53279 1 5 '3D HN(CA)CO' . . . 53279 1 6 '3D HN(CO)CA' . . . 53279 1 7 '3D HNCA' . . . 53279 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 . . 53279 1 2 $software_2 . . 53279 1 3 $software_3 . . 53279 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 18 18 GLU H H 1 8.563 0.002 . . . . . . . 18 E H . 53279 1 2 . 1 . 1 18 18 GLU C C 13 176.198 0.119 . . . . . . . 18 E C . 53279 1 3 . 1 . 1 18 18 GLU CA C 13 57.021 0.072 . . . . . . . 18 E CA . 53279 1 4 . 1 . 1 18 18 GLU CB C 13 30.007 0.027 . . . . . . . 18 E CB . 53279 1 5 . 1 . 1 18 18 GLU N N 15 122.435 0.031 . . . . . . . 18 E N . 53279 1 6 . 1 . 1 19 19 ASN H H 1 8.290 0.003 . . . . . . . 19 N H . 53279 1 7 . 1 . 1 19 19 ASN C C 13 174.926 0.079 . . . . . . . 19 N C . 53279 1 8 . 1 . 1 19 19 ASN CA C 13 53.436 0.047 . . . . . . . 19 N CA . 53279 1 9 . 1 . 1 19 19 ASN CB C 13 38.931 0.063 . . . . . . . 19 N CB . 53279 1 10 . 1 . 1 19 19 ASN N N 15 118.462 0.034 . . . . . . . 19 N N . 53279 1 11 . 1 . 1 20 20 LEU H H 1 7.975 0.002 . . . . . . . 20 L H . 53279 1 12 . 1 . 1 20 20 LEU C C 13 176.634 0.015 . . . . . . . 20 L C . 53279 1 13 . 1 . 1 20 20 LEU CA C 13 55.522 0.035 . . . . . . . 20 L CA . 53279 1 14 . 1 . 1 20 20 LEU CB C 13 42.486 0.003 . . . . . . . 20 L CB . 53279 1 15 . 1 . 1 20 20 LEU N N 15 121.783 0.015 . . . . . . . 20 L N . 53279 1 16 . 1 . 1 21 21 TYR H H 1 7.891 0.002 . . . . . . . 21 Y H . 53279 1 17 . 1 . 1 21 21 TYR C C 13 175.233 0.020 . . . . . . . 21 Y C . 53279 1 18 . 1 . 1 21 21 TYR CA C 13 57.872 0.043 . . . . . . . 21 Y CA . 53279 1 19 . 1 . 1 21 21 TYR CB C 13 38.837 0.074 . . . . . . . 21 Y CB . 53279 1 20 . 1 . 1 21 21 TYR N N 15 118.942 0.035 . . . . . . . 21 Y N . 53279 1 21 . 1 . 1 22 22 PHE H H 1 7.892 0.005 . . . . . . . 22 F H . 53279 1 22 . 1 . 1 22 22 PHE C C 13 175.009 0.009 . . . . . . . 22 F C . 53279 1 23 . 1 . 1 22 22 PHE CA C 13 57.716 0.075 . . . . . . . 22 F CA . 53279 1 24 . 1 . 1 22 22 PHE CB C 13 39.773 0.067 . . . . . . . 22 F CB . 53279 1 25 . 1 . 1 22 22 PHE N N 15 120.528 0.031 . . . . . . . 22 F N . 53279 1 26 . 1 . 1 23 23 GLN H H 1 8.079 0.023 . . . . . . . 23 Q H . 53279 1 27 . 1 . 1 23 23 GLN C C 13 175.280 0.054 . . . . . . . 23 Q C . 53279 1 28 . 1 . 1 23 23 GLN CA C 13 55.610 0.019 . . . . . . . 23 Q CA . 53279 1 29 . 1 . 1 23 23 GLN CB C 13 30.006 0.013 . . . . . . . 23 Q CB . 53279 1 30 . 1 . 1 23 23 GLN N N 15 121.635 0.061 . . . . . . . 23 Q N . 53279 1 31 . 1 . 1 24 24 GLY H H 1 7.732 0.002 . . . . . . . 24 G H . 53279 1 32 . 1 . 1 24 24 GLY C C 13 171.333 0.000 . . . . . . . 24 G C . 53279 1 33 . 1 . 1 24 24 GLY CA C 13 44.638 0.018 . . . . . . . 24 G CA . 53279 1 34 . 1 . 1 24 24 GLY N N 15 109.294 0.011 . . . . . . . 24 G N . 53279 1 35 . 1 . 1 25 25 PRO C C 13 176.639 0.076 . . . . . . . 25 P C . 53279 1 36 . 1 . 1 25 25 PRO CA C 13 63.123 0.017 . . . . . . . 25 P CA . 53279 1 37 . 1 . 1 25 25 PRO CB C 13 32.099 0.036 . . . . . . . 25 P CB . 53279 1 38 . 1 . 1 26 26 MET H H 1 8.302 0.004 . . . . . . . 26 M H . 53279 1 39 . 1 . 1 26 26 MET C C 13 175.570 0.057 . . . . . . . 26 M C . 53279 1 40 . 1 . 1 26 26 MET CA C 13 55.492 0.042 . . . . . . . 26 M CA . 53279 1 41 . 1 . 1 26 26 MET CB C 13 32.988 0.149 . . . . . . . 26 M CB . 53279 1 42 . 1 . 1 26 26 MET N N 15 119.999 0.016 . . . . . . . 26 M N . 53279 1 43 . 1 . 1 27 27 VAL H H 1 7.922 0.002 . . . . . . . 27 V H . 53279 1 44 . 1 . 1 27 27 VAL C C 13 174.329 0.000 . . . . . . . 27 V C . 53279 1 45 . 1 . 1 27 27 VAL CA C 13 59.572 0.010 . . . . . . . 27 V CA . 53279 1 46 . 1 . 1 27 27 VAL N N 15 121.428 0.013 . . . . . . . 27 V N . 53279 1 47 . 1 . 1 28 28 PRO C C 13 177.307 0.050 . . . . . . . 28 P C . 53279 1 48 . 1 . 1 28 28 PRO CA C 13 63.472 0.073 . . . . . . . 28 P CA . 53279 1 49 . 1 . 1 28 28 PRO CB C 13 31.889 0.008 . . . . . . . 28 P CB . 53279 1 50 . 1 . 1 29 29 GLY H H 1 8.425 0.004 . . . . . . . 29 G H . 53279 1 51 . 1 . 1 29 29 GLY C C 13 174.842 0.064 . . . . . . . 29 G C . 53279 1 52 . 1 . 1 29 29 GLY CA C 13 45.393 0.035 . . . . . . . 29 G CA . 53279 1 53 . 1 . 1 29 29 GLY N N 15 109.583 0.047 . . . . . . . 29 G N . 53279 1 54 . 1 . 1 30 30 GLY H H 1 8.237 0.003 . . . . . . . 30 G H . 53279 1 55 . 1 . 1 30 30 GLY C C 13 174.194 0.018 . . . . . . . 30 G C . 53279 1 56 . 1 . 1 30 30 GLY CA C 13 45.413 0.055 . . . . . . . 30 G CA . 53279 1 57 . 1 . 1 30 30 GLY N N 15 108.370 0.018 . . . . . . . 30 G N . 53279 1 58 . 1 . 1 31 31 SER H H 1 8.222 0.001 . . . . . . . 31 S H . 53279 1 59 . 1 . 1 31 31 SER C C 13 174.750 0.043 . . . . . . . 31 S C . 53279 1 60 . 1 . 1 31 31 SER CA C 13 58.542 0.100 . . . . . . . 31 S CA . 53279 1 61 . 1 . 1 31 31 SER CB C 13 64.045 0.053 . . . . . . . 31 S CB . 53279 1 62 . 1 . 1 31 31 SER N N 15 115.428 0.018 . . . . . . . 31 S N . 53279 1 63 . 1 . 1 32 32 ALA H H 1 8.373 0.022 . . . . . . . 32 A H . 53279 1 64 . 1 . 1 32 32 ALA C C 13 177.995 0.063 . . . . . . . 32 A C . 53279 1 65 . 1 . 1 32 32 ALA CA C 13 53.202 0.040 . . . . . . . 32 A CA . 53279 1 66 . 1 . 1 32 32 ALA CB C 13 19.113 0.128 . . . . . . . 32 A CB . 53279 1 67 . 1 . 1 32 32 ALA N N 15 125.524 0.042 . . . . . . . 32 A N . 53279 1 68 . 1 . 1 33 33 SER H H 1 8.079 0.003 . . . . . . . 33 S H . 53279 1 69 . 1 . 1 33 33 SER C C 13 174.781 0.001 . . . . . . . 33 S C . 53279 1 70 . 1 . 1 33 33 SER CA C 13 58.888 0.079 . . . . . . . 33 S CA . 53279 1 71 . 1 . 1 33 33 SER CB C 13 63.749 0.046 . . . . . . . 33 S CB . 53279 1 72 . 1 . 1 33 33 SER N N 15 113.677 0.035 . . . . . . . 33 S N . 53279 1 73 . 1 . 1 34 34 GLN H H 1 8.113 0.002 . . . . . . . 34 Q H . 53279 1 74 . 1 . 1 34 34 GLN C C 13 176.089 0.005 . . . . . . . 34 Q C . 53279 1 75 . 1 . 1 34 34 GLN CA C 13 56.305 0.036 . . . . . . . 34 Q CA . 53279 1 76 . 1 . 1 34 34 GLN CB C 13 29.368 0.020 . . . . . . . 34 Q CB . 53279 1 77 . 1 . 1 34 34 GLN N N 15 121.374 0.016 . . . . . . . 34 Q N . 53279 1 78 . 1 . 1 35 35 ARG H H 1 8.413 0.002 . . . . . . . 35 R H . 53279 1 79 . 1 . 1 35 35 ARG C C 13 176.145 0.091 . . . . . . . 35 R C . 53279 1 80 . 1 . 1 35 35 ARG CA C 13 56.929 0.093 . . . . . . . 35 R CA . 53279 1 81 . 1 . 1 35 35 ARG CB C 13 30.007 0.083 . . . . . . . 35 R CB . 53279 1 82 . 1 . 1 35 35 ARG N N 15 120.805 0.020 . . . . . . . 35 R N . 53279 1 83 . 1 . 1 36 36 ASN H H 1 8.296 0.003 . . . . . . . 36 N H . 53279 1 84 . 1 . 1 36 36 ASN C C 13 175.100 0.098 . . . . . . . 36 N C . 53279 1 85 . 1 . 1 36 36 ASN CA C 13 53.470 0.044 . . . . . . . 36 N CA . 53279 1 86 . 1 . 1 36 36 ASN CB C 13 38.875 0.063 . . . . . . . 36 N CB . 53279 1 87 . 1 . 1 36 36 ASN N N 15 118.620 0.013 . . . . . . . 36 N N . 53279 1 88 . 1 . 1 37 37 GLN H H 1 8.212 0.002 . . . . . . . 37 Q H . 53279 1 89 . 1 . 1 37 37 GLN C C 13 175.474 0.049 . . . . . . . 37 Q C . 53279 1 90 . 1 . 1 37 37 GLN CA C 13 56.264 0.058 . . . . . . . 37 Q CA . 53279 1 91 . 1 . 1 37 37 GLN CB C 13 29.572 0.009 . . . . . . . 37 Q CB . 53279 1 92 . 1 . 1 37 37 GLN N N 15 120.201 0.011 . . . . . . . 37 Q N . 53279 1 93 . 1 . 1 38 38 ALA H H 1 8.163 0.002 . . . . . . . 38 A H . 53279 1 94 . 1 . 1 38 38 ALA C C 13 177.303 0.043 . . . . . . . 38 A C . 53279 1 95 . 1 . 1 38 38 ALA CA C 13 52.755 0.082 . . . . . . . 38 A CA . 53279 1 96 . 1 . 1 38 38 ALA CB C 13 19.271 0.043 . . . . . . . 38 A CB . 53279 1 97 . 1 . 1 38 38 ALA N N 15 123.752 0.014 . . . . . . . 38 A N . 53279 1 98 . 1 . 1 39 39 GLN H H 1 8.093 0.003 . . . . . . . 39 Q H . 53279 1 99 . 1 . 1 39 39 GLN C C 13 175.280 0.000 . . . . . . . 39 Q C . 53279 1 100 . 1 . 1 39 39 GLN CA C 13 55.954 0.005 . . . . . . . 39 Q CA . 53279 1 101 . 1 . 1 39 39 GLN CB C 13 29.633 0.000 . . . . . . . 39 Q CB . 53279 1 102 . 1 . 1 39 39 GLN N N 15 118.629 0.027 . . . . . . . 39 Q N . 53279 1 103 . 1 . 1 40 40 VAL H H 1 7.731 0.000 . . . . . . . 40 V H . 53279 1 104 . 1 . 1 40 40 VAL CA C 13 62.212 0.013 . . . . . . . 40 V CA . 53279 1 105 . 1 . 1 40 40 VAL N N 15 109.278 0.000 . . . . . . . 40 V N . 53279 1 106 . 1 . 1 41 41 TYR H H 1 8.003 0.005 . . . . . . . 41 Y H . 53279 1 107 . 1 . 1 41 41 TYR C C 13 175.899 0.000 . . . . . . . 41 Y C . 53279 1 108 . 1 . 1 41 41 TYR CA C 13 57.312 0.237 . . . . . . . 41 Y CA . 53279 1 109 . 1 . 1 41 41 TYR CB C 13 39.628 0.064 . . . . . . . 41 Y CB . 53279 1 110 . 1 . 1 41 41 TYR N N 15 122.635 0.039 . . . . . . . 41 Y N . 53279 1 111 . 1 . 1 42 42 TYR H H 1 7.984 0.029 . . . . . . . 42 Y H . 53279 1 112 . 1 . 1 42 42 TYR C C 13 172.976 0.000 . . . . . . . 42 Y C . 53279 1 113 . 1 . 1 42 42 TYR CA C 13 57.535 0.058 . . . . . . . 42 Y CA . 53279 1 114 . 1 . 1 42 42 TYR CB C 13 39.409 0.017 . . . . . . . 42 Y CB . 53279 1 115 . 1 . 1 42 42 TYR N N 15 122.439 0.015 . . . . . . . 42 Y N . 53279 1 116 . 1 . 1 43 43 PHE H H 1 7.820 0.004 . . . . . . . 43 F H . 53279 1 117 . 1 . 1 43 43 PHE CA C 13 50.304 0.000 . . . . . . . 43 F CA . 53279 1 118 . 1 . 1 43 43 PHE N N 15 120.977 0.038 . . . . . . . 43 F N . 53279 1 119 . 1 . 1 44 44 PRO C C 13 176.015 0.000 . . . . . . . 44 P C . 53279 1 120 . 1 . 1 44 44 PRO CA C 13 63.152 0.030 . . . . . . . 44 P CA . 53279 1 121 . 1 . 1 44 44 PRO CB C 13 31.569 0.006 . . . . . . . 44 P CB . 53279 1 122 . 1 . 1 45 45 TYR H H 1 7.854 0.002 . . . . . . . 45 Y H . 53279 1 123 . 1 . 1 45 45 TYR C C 13 175.626 0.222 . . . . . . . 45 Y C . 53279 1 124 . 1 . 1 45 45 TYR CA C 13 57.987 0.094 . . . . . . . 45 Y CA . 53279 1 125 . 1 . 1 45 45 TYR CB C 13 39.004 0.036 . . . . . . . 45 Y CB . 53279 1 126 . 1 . 1 45 45 TYR N N 15 119.830 0.011 . . . . . . . 45 Y N . 53279 1 127 . 1 . 1 46 46 SER H H 1 8.066 0.002 . . . . . . . 46 S H . 53279 1 128 . 1 . 1 46 46 SER C C 13 173.901 0.017 . . . . . . . 46 S C . 53279 1 129 . 1 . 1 46 46 SER CA C 13 57.969 0.109 . . . . . . . 46 S CA . 53279 1 130 . 1 . 1 46 46 SER CB C 13 64.151 0.031 . . . . . . . 46 S CB . 53279 1 131 . 1 . 1 46 46 SER N N 15 117.740 0.016 . . . . . . . 46 S N . 53279 1 132 . 1 . 1 47 47 GLY H H 1 7.382 0.003 . . . . . . . 47 G H . 53279 1 133 . 1 . 1 47 47 GLY C C 13 170.613 0.000 . . . . . . . 47 G C . 53279 1 134 . 1 . 1 47 47 GLY CA C 13 44.487 0.009 . . . . . . . 47 G CA . 53279 1 135 . 1 . 1 47 47 GLY N N 15 109.429 0.036 . . . . . . . 47 G N . 53279 1 136 . 1 . 1 49 49 PRO C C 13 176.528 0.016 . . . . . . . 49 P C . 53279 1 137 . 1 . 1 49 49 PRO CA C 13 55.603 0.009 . . . . . . . 49 P CA . 53279 1 138 . 1 . 1 49 49 PRO CB C 13 33.261 0.055 . . . . . . . 49 P CB . 53279 1 139 . 1 . 1 50 50 GLY H H 1 8.295 0.003 . . . . . . . 50 G H . 53279 1 140 . 1 . 1 50 50 GLY C C 13 174.357 0.034 . . . . . . . 50 G C . 53279 1 141 . 1 . 1 50 50 GLY CA C 13 45.436 0.097 . . . . . . . 50 G CA . 53279 1 142 . 1 . 1 50 50 GLY N N 15 109.990 0.033 . . . . . . . 50 G N . 53279 1 143 . 1 . 1 51 51 SER H H 1 8.086 0.002 . . . . . . . 51 S H . 53279 1 144 . 1 . 1 51 51 SER C C 13 175.004 0.011 . . . . . . . 51 S C . 53279 1 145 . 1 . 1 51 51 SER CA C 13 58.706 0.069 . . . . . . . 51 S CA . 53279 1 146 . 1 . 1 51 51 SER CB C 13 64.173 0.017 . . . . . . . 51 S CB . 53279 1 147 . 1 . 1 51 51 SER N N 15 114.983 0.019 . . . . . . . 51 S N . 53279 1 148 . 1 . 1 52 52 GLY H H 1 8.490 0.003 . . . . . . . 52 G H . 53279 1 149 . 1 . 1 52 52 GLY C C 13 173.828 0.058 . . . . . . . 52 G C . 53279 1 150 . 1 . 1 52 52 GLY CA C 13 45.534 0.064 . . . . . . . 52 G CA . 53279 1 151 . 1 . 1 52 52 GLY N N 15 110.510 0.043 . . . . . . . 52 G N . 53279 1 152 . 1 . 1 53 53 ASN H H 1 8.223 0.002 . . . . . . . 53 N H . 53279 1 153 . 1 . 1 53 53 ASN C C 13 175.255 0.011 . . . . . . . 53 N C . 53279 1 154 . 1 . 1 53 53 ASN CA C 13 53.379 0.067 . . . . . . . 53 N CA . 53279 1 155 . 1 . 1 53 53 ASN CB C 13 39.030 0.018 . . . . . . . 53 N CB . 53279 1 156 . 1 . 1 53 53 ASN N N 15 118.435 0.012 . . . . . . . 53 N N . 53279 1 157 . 1 . 1 54 54 GLN H H 1 8.362 0.005 . . . . . . . 54 Q H . 53279 1 158 . 1 . 1 54 54 GLN C C 13 176.098 0.010 . . . . . . . 54 Q C . 53279 1 159 . 1 . 1 54 54 GLN CA C 13 56.305 0.105 . . . . . . . 54 Q CA . 53279 1 160 . 1 . 1 54 54 GLN CB C 13 29.368 0.013 . . . . . . . 54 Q CB . 53279 1 161 . 1 . 1 54 54 GLN N N 15 120.225 0.022 . . . . . . . 54 Q N . 53279 1 162 . 1 . 1 55 55 GLU H H 1 8.143 0.002 . . . . . . . 55 E H . 53279 1 163 . 1 . 1 55 55 GLU C C 13 176.086 0.024 . . . . . . . 55 E C . 53279 1 164 . 1 . 1 55 55 GLU CA C 13 56.547 0.026 . . . . . . . 55 E CA . 53279 1 165 . 1 . 1 55 55 GLU CB C 13 30.723 0.078 . . . . . . . 55 E CB . 53279 1 166 . 1 . 1 55 55 GLU N N 15 120.668 0.017 . . . . . . . 55 E N . 53279 1 167 . 1 . 1 56 56 ASN H H 1 8.284 0.002 . . . . . . . 56 N H . 53279 1 168 . 1 . 1 56 56 ASN C C 13 175.137 0.073 . . . . . . . 56 N C . 53279 1 169 . 1 . 1 56 56 ASN CA C 13 53.505 0.068 . . . . . . . 56 N CA . 53279 1 170 . 1 . 1 56 56 ASN CB C 13 38.851 0.073 . . . . . . . 56 N CB . 53279 1 171 . 1 . 1 56 56 ASN N N 15 118.824 0.010 . . . . . . . 56 N N . 53279 1 172 . 1 . 1 57 57 GLN H H 1 8.245 0.002 . . . . . . . 57 Q H . 53279 1 173 . 1 . 1 57 57 GLN C C 13 176.062 0.027 . . . . . . . 57 Q C . 53279 1 174 . 1 . 1 57 57 GLN CA C 13 56.231 0.054 . . . . . . . 57 Q CA . 53279 1 175 . 1 . 1 57 57 GLN CB C 13 29.498 0.045 . . . . . . . 57 Q CB . 53279 1 176 . 1 . 1 57 57 GLN N N 15 120.090 0.025 . . . . . . . 57 Q N . 53279 1 177 . 1 . 1 58 58 THR H H 1 8.066 0.003 . . . . . . . 58 T H . 53279 1 178 . 1 . 1 58 58 THR C C 13 174.293 0.039 . . . . . . . 58 T C . 53279 1 179 . 1 . 1 58 58 THR CA C 13 62.401 0.114 . . . . . . . 58 T CA . 53279 1 180 . 1 . 1 58 58 THR CB C 13 69.734 0.043 . . . . . . . 58 T CB . 53279 1 181 . 1 . 1 58 58 THR N N 15 114.379 0.013 . . . . . . . 58 T N . 53279 1 182 . 1 . 1 59 59 GLN H H 1 8.186 0.002 . . . . . . . 59 Q H . 53279 1 183 . 1 . 1 59 59 GLN C C 13 175.311 0.086 . . . . . . . 59 Q C . 53279 1 184 . 1 . 1 59 59 GLN CA C 13 55.822 0.057 . . . . . . . 59 Q CA . 53279 1 185 . 1 . 1 59 59 GLN CB C 13 29.685 0.021 . . . . . . . 59 Q CB . 53279 1 186 . 1 . 1 59 59 GLN N N 15 122.208 0.029 . . . . . . . 59 Q N . 53279 1 187 . 1 . 1 60 60 VAL H H 1 7.919 0.003 . . . . . . . 60 V H . 53279 1 188 . 1 . 1 60 60 VAL C C 13 175.230 0.006 . . . . . . . 60 V C . 53279 1 189 . 1 . 1 60 60 VAL CA C 13 62.181 0.110 . . . . . . . 60 V CA . 53279 1 190 . 1 . 1 60 60 VAL CB C 13 32.906 0.053 . . . . . . . 60 V CB . 53279 1 191 . 1 . 1 60 60 VAL N N 15 120.114 0.045 . . . . . . . 60 V N . 53279 1 192 . 1 . 1 61 61 TRP H H 1 7.982 0.008 . . . . . . . 61 W H . 53279 1 193 . 1 . 1 61 61 TRP C C 13 175.103 0.103 . . . . . . . 61 W C . 53279 1 194 . 1 . 1 61 61 TRP CA C 13 56.863 0.033 . . . . . . . 61 W CA . 53279 1 195 . 1 . 1 61 61 TRP CB C 13 30.256 0.000 . . . . . . . 61 W CB . 53279 1 196 . 1 . 1 61 61 TRP N N 15 123.687 0.036 . . . . . . . 61 W N . 53279 1 197 . 1 . 1 62 62 TYR H H 1 7.511 0.012 . . . . . . . 62 Y H . 53279 1 198 . 1 . 1 62 62 TYR C C 13 174.253 0.221 . . . . . . . 62 Y C . 53279 1 199 . 1 . 1 62 62 TYR CA C 13 57.210 0.022 . . . . . . . 62 Y CA . 53279 1 200 . 1 . 1 62 62 TYR CB C 13 39.195 0.084 . . . . . . . 62 Y CB . 53279 1 201 . 1 . 1 62 62 TYR N N 15 120.731 0.039 . . . . . . . 62 Y N . 53279 1 202 . 1 . 1 63 63 TRP H H 1 7.882 0.005 . . . . . . . 63 W H . 53279 1 203 . 1 . 1 63 63 TRP CA C 13 54.611 0.071 . . . . . . . 63 W CA . 53279 1 204 . 1 . 1 63 63 TRP CB C 13 29.707 0.000 . . . . . . . 63 W CB . 53279 1 205 . 1 . 1 63 63 TRP N N 15 123.718 0.046 . . . . . . . 63 W N . 53279 1 206 . 1 . 1 64 64 PRO C C 13 176.221 0.003 . . . . . . . 64 P C . 53279 1 207 . 1 . 1 64 64 PRO CA C 13 63.584 0.097 . . . . . . . 64 P CA . 53279 1 208 . 1 . 1 64 64 PRO CB C 13 31.441 0.056 . . . . . . . 64 P CB . 53279 1 209 . 1 . 1 65 65 TYR H H 1 7.219 0.003 . . . . . . . 65 Y H . 53279 1 210 . 1 . 1 65 65 TYR C C 13 175.873 0.020 . . . . . . . 65 Y C . 53279 1 211 . 1 . 1 65 65 TYR CA C 13 57.535 0.023 . . . . . . . 65 Y CA . 53279 1 212 . 1 . 1 65 65 TYR CB C 13 38.463 0.010 . . . . . . . 65 Y CB . 53279 1 213 . 1 . 1 65 65 TYR N N 15 117.467 0.009 . . . . . . . 65 Y N . 53279 1 214 . 1 . 1 66 66 GLY H H 1 7.997 0.002 . . . . . . . 66 G H . 53279 1 215 . 1 . 1 66 66 GLY C C 13 172.825 0.065 . . . . . . . 66 G C . 53279 1 216 . 1 . 1 66 66 GLY CA C 13 45.123 0.064 . . . . . . . 66 G CA . 53279 1 217 . 1 . 1 66 66 GLY N N 15 109.077 0.011 . . . . . . . 66 G N . 53279 1 218 . 1 . 1 67 67 ALA H H 1 7.723 0.002 . . . . . . . 67 A H . 53279 1 219 . 1 . 1 67 67 ALA CA C 13 50.069 0.029 . . . . . . . 67 A CA . 53279 1 220 . 1 . 1 67 67 ALA CB C 13 18.537 0.000 . . . . . . . 67 A CB . 53279 1 221 . 1 . 1 67 67 ALA N N 15 123.408 0.022 . . . . . . . 67 A N . 53279 1 222 . 1 . 1 69 69 PRO C C 13 177.257 0.041 . . . . . . . 69 P C . 53279 1 223 . 1 . 1 69 69 PRO CA C 13 63.288 0.059 . . . . . . . 69 P CA . 53279 1 224 . 1 . 1 69 69 PRO CB C 13 31.851 0.014 . . . . . . . 69 P CB . 53279 1 225 . 1 . 1 70 70 GLY H H 1 8.334 0.003 . . . . . . . 70 G H . 53279 1 226 . 1 . 1 70 70 GLY C C 13 174.342 0.014 . . . . . . . 70 G C . 53279 1 227 . 1 . 1 70 70 GLY CA C 13 45.351 0.027 . . . . . . . 70 G CA . 53279 1 228 . 1 . 1 70 70 GLY N N 15 109.248 0.032 . . . . . . . 70 G N . 53279 1 229 . 1 . 1 71 71 SER H H 1 8.038 0.002 . . . . . . . 71 S H . 53279 1 230 . 1 . 1 71 71 SER C C 13 175.004 0.013 . . . . . . . 71 S C . 53279 1 231 . 1 . 1 71 71 SER CA C 13 58.714 0.056 . . . . . . . 71 S CA . 53279 1 232 . 1 . 1 71 71 SER CB C 13 64.109 0.027 . . . . . . . 71 S CB . 53279 1 233 . 1 . 1 71 71 SER N N 15 114.965 0.005 . . . . . . . 71 S N . 53279 1 234 . 1 . 1 72 72 GLY H H 1 8.413 0.002 . . . . . . . 72 G H . 53279 1 235 . 1 . 1 72 72 GLY CA C 13 45.566 0.046 . . . . . . . 72 G CA . 53279 1 236 . 1 . 1 72 72 GLY N N 15 110.251 0.015 . . . . . . . 72 G N . 53279 1 237 . 1 . 1 73 73 ASN C C 13 172.902 0.000 . . . . . . . 73 N C . 53279 1 238 . 1 . 1 74 74 GLN H H 1 8.339 0.005 . . . . . . . 74 Q H . 53279 1 239 . 1 . 1 74 74 GLN C C 13 174.656 0.000 . . . . . . . 74 Q C . 53279 1 240 . 1 . 1 74 74 GLN CA C 13 56.374 0.065 . . . . . . . 74 Q CA . 53279 1 241 . 1 . 1 74 74 GLN CB C 13 29.258 0.070 . . . . . . . 74 Q CB . 53279 1 242 . 1 . 1 74 74 GLN N N 15 120.639 0.000 . . . . . . . 74 Q N . 53279 1 243 . 1 . 1 75 75 GLN H H 1 8.332 0.003 . . . . . . . 75 Q H . 53279 1 244 . 1 . 1 75 75 GLN C C 13 176.066 0.002 . . . . . . . 75 Q C . 53279 1 245 . 1 . 1 75 75 GLN CA C 13 56.331 0.076 . . . . . . . 75 Q CA . 53279 1 246 . 1 . 1 75 75 GLN CB C 13 29.373 0.036 . . . . . . . 75 Q CB . 53279 1 247 . 1 . 1 75 75 GLN N N 15 120.430 0.019 . . . . . . . 75 Q N . 53279 1 248 . 1 . 1 76 76 SER H H 1 8.195 0.004 . . . . . . . 76 S H . 53279 1 249 . 1 . 1 76 76 SER C C 13 174.643 0.055 . . . . . . . 76 S C . 53279 1 250 . 1 . 1 76 76 SER CA C 13 58.700 0.081 . . . . . . . 76 S CA . 53279 1 251 . 1 . 1 76 76 SER CB C 13 63.824 0.051 . . . . . . . 76 S CB . 53279 1 252 . 1 . 1 76 76 SER N N 15 116.019 0.046 . . . . . . . 76 S N . 53279 1 253 . 1 . 1 77 77 GLN H H 1 8.350 0.002 . . . . . . . 77 Q H . 53279 1 254 . 1 . 1 77 77 GLN C C 13 176.075 0.014 . . . . . . . 77 Q C . 53279 1 255 . 1 . 1 77 77 GLN CA C 13 56.236 0.062 . . . . . . . 77 Q CA . 53279 1 256 . 1 . 1 77 77 GLN CB C 13 29.433 0.015 . . . . . . . 77 Q CB . 53279 1 257 . 1 . 1 77 77 GLN N N 15 121.638 0.024 . . . . . . . 77 Q N . 53279 1 258 . 1 . 1 78 78 THR H H 1 8.025 0.002 . . . . . . . 78 T H . 53279 1 259 . 1 . 1 78 78 THR C C 13 174.312 0.017 . . . . . . . 78 T C . 53279 1 260 . 1 . 1 78 78 THR CA C 13 62.282 0.101 . . . . . . . 78 T CA . 53279 1 261 . 1 . 1 78 78 THR CB C 13 69.720 0.038 . . . . . . . 78 T CB . 53279 1 262 . 1 . 1 78 78 THR N N 15 114.168 0.013 . . . . . . . 78 T N . 53279 1 263 . 1 . 1 79 79 GLN H H 1 8.208 0.002 . . . . . . . 79 Q H . 53279 1 264 . 1 . 1 79 79 GLN C C 13 175.358 0.057 . . . . . . . 79 Q C . 53279 1 265 . 1 . 1 79 79 GLN CA C 13 55.976 0.031 . . . . . . . 79 Q CA . 53279 1 266 . 1 . 1 79 79 GLN CB C 13 29.711 0.002 . . . . . . . 79 Q CB . 53279 1 267 . 1 . 1 79 79 GLN N N 15 122.364 0.009 . . . . . . . 79 Q N . 53279 1 268 . 1 . 1 80 80 VAL H H 1 7.988 0.003 . . . . . . . 80 V H . 53279 1 269 . 1 . 1 80 80 VAL C C 13 175.269 0.021 . . . . . . . 80 V C . 53279 1 270 . 1 . 1 80 80 VAL CA C 13 62.371 0.075 . . . . . . . 80 V CA . 53279 1 271 . 1 . 1 80 80 VAL CB C 13 32.800 0.020 . . . . . . . 80 V CB . 53279 1 272 . 1 . 1 80 80 VAL N N 15 120.855 0.021 . . . . . . . 80 V N . 53279 1 273 . 1 . 1 81 81 LEU H H 1 8.044 0.002 . . . . . . . 81 L H . 53279 1 274 . 1 . 1 81 81 LEU C C 13 176.126 0.112 . . . . . . . 81 L C . 53279 1 275 . 1 . 1 81 81 LEU CA C 13 54.909 0.113 . . . . . . . 81 L CA . 53279 1 276 . 1 . 1 81 81 LEU CB C 13 42.808 0.004 . . . . . . . 81 L CB . 53279 1 277 . 1 . 1 81 81 LEU N N 15 124.895 0.014 . . . . . . . 81 L N . 53279 1 278 . 1 . 1 82 82 TYR H H 1 7.808 0.005 . . . . . . . 82 Y H . 53279 1 279 . 1 . 1 82 82 TYR C C 13 174.380 0.023 . . . . . . . 82 Y C . 53279 1 280 . 1 . 1 82 82 TYR CA C 13 57.438 0.024 . . . . . . . 82 Y CA . 53279 1 281 . 1 . 1 82 82 TYR CB C 13 39.314 0.012 . . . . . . . 82 Y CB . 53279 1 282 . 1 . 1 82 82 TYR N N 15 119.891 0.039 . . . . . . . 82 Y N . 53279 1 283 . 1 . 1 83 83 TRP H H 1 7.967 0.003 . . . . . . . 83 W H . 53279 1 284 . 1 . 1 83 83 TRP CA C 13 54.626 0.071 . . . . . . . 83 W CA . 53279 1 285 . 1 . 1 83 83 TRP CB C 13 29.988 0.000 . . . . . . . 83 W CB . 53279 1 286 . 1 . 1 83 83 TRP N N 15 124.101 0.033 . . . . . . . 83 W N . 53279 1 287 . 1 . 1 84 84 PRO C C 13 176.518 0.000 . . . . . . . 84 P C . 53279 1 288 . 1 . 1 84 84 PRO CA C 13 63.120 0.037 . . . . . . . 84 P CA . 53279 1 289 . 1 . 1 84 84 PRO CB C 13 31.804 0.077 . . . . . . . 84 P CB . 53279 1 290 . 1 . 1 85 85 VAL H H 1 7.931 0.002 . . . . . . . 85 V H . 53279 1 291 . 1 . 1 85 85 VAL C C 13 176.539 0.005 . . . . . . . 85 V C . 53279 1 292 . 1 . 1 85 85 VAL CA C 13 62.506 0.017 . . . . . . . 85 V CA . 53279 1 293 . 1 . 1 85 85 VAL CB C 13 32.808 0.029 . . . . . . . 85 V CB . 53279 1 294 . 1 . 1 85 85 VAL N N 15 119.291 0.010 . . . . . . . 85 V N . 53279 1 295 . 1 . 1 86 86 GLY H H 1 8.314 0.001 . . . . . . . 86 G H . 53279 1 296 . 1 . 1 86 86 GLY C C 13 173.054 0.129 . . . . . . . 86 G C . 53279 1 297 . 1 . 1 86 86 GLY CA C 13 45.006 0.022 . . . . . . . 86 G CA . 53279 1 298 . 1 . 1 86 86 GLY N N 15 111.850 0.015 . . . . . . . 86 G N . 53279 1 299 . 1 . 1 87 87 ALA H H 1 7.865 0.001 . . . . . . . 87 A H . 53279 1 300 . 1 . 1 87 87 ALA CA C 13 50.335 0.001 . . . . . . . 87 A CA . 53279 1 301 . 1 . 1 87 87 ALA CB C 13 18.487 0.000 . . . . . . . 87 A CB . 53279 1 302 . 1 . 1 87 87 ALA N N 15 123.960 0.016 . . . . . . . 87 A N . 53279 1 303 . 1 . 1 88 88 PRO H H 1 8.563 0.000 . . . . . . . 88 P H . 53279 1 304 . 1 . 1 88 88 PRO C C 13 175.394 0.018 . . . . . . . 88 P C . 53279 1 305 . 1 . 1 88 88 PRO CA C 13 62.501 0.018 . . . . . . . 88 P CA . 53279 1 306 . 1 . 1 88 88 PRO N N 15 120.879 0.000 . . . . . . . 88 P N . 53279 1 307 . 1 . 1 89 89 MET H H 1 8.567 0.009 . . . . . . . 89 M H . 53279 1 308 . 1 . 1 89 89 MET C C 13 176.550 0.049 . . . . . . . 89 M C . 53279 1 309 . 1 . 1 89 89 MET CA C 13 55.608 0.036 . . . . . . . 89 M CA . 53279 1 310 . 1 . 1 89 89 MET CB C 13 33.275 0.060 . . . . . . . 89 M CB . 53279 1 311 . 1 . 1 89 89 MET N N 15 120.864 0.042 . . . . . . . 89 M N . 53279 1 312 . 1 . 1 90 90 GLY H H 1 8.234 0.002 . . . . . . . 90 G H . 53279 1 313 . 1 . 1 90 90 GLY C C 13 173.023 0.024 . . . . . . . 90 G C . 53279 1 314 . 1 . 1 90 90 GLY CA C 13 45.519 0.069 . . . . . . . 90 G CA . 53279 1 315 . 1 . 1 90 90 GLY N N 15 109.897 0.009 . . . . . . . 90 G N . 53279 1 316 . 1 . 1 91 91 GLN H H 1 7.734 0.002 . . . . . . . 91 Q H . 53279 1 317 . 1 . 1 91 91 GLN C C 13 180.128 0.000 . . . . . . . 91 Q C . 53279 1 318 . 1 . 1 91 91 GLN CA C 13 57.204 0.001 . . . . . . . 91 Q CA . 53279 1 319 . 1 . 1 91 91 GLN CB C 13 30.673 0.000 . . . . . . . 91 Q CB . 53279 1 320 . 1 . 1 91 91 GLN N N 15 124.300 0.008 . . . . . . . 91 Q N . 53279 1 stop_ save_