################################### # 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 52882 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned Backbone Chemical Shifts of PstA apo without His-Tag' _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 TROSY' . . . 52882 1 2 '3D CBCA(CO)NH' . . . 52882 1 3 '3D HNCA' . . . 52882 1 4 '3D HNCACB' . . . 52882 1 7 '2D 1H-15N HSQC' . . . 52882 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 . . 52882 1 2 $software_2 . . 52882 1 3 $software_3 . . 52882 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET H H 1 8.429 0.005 . 1 . . . . . 1 MET H . 52882 1 2 . 1 . 1 1 1 MET CA C 13 50.654 0.002 . 1 . . . . . 1 MET CA . 52882 1 3 . 1 . 1 1 1 MET CB C 13 30.572 0.010 . 1 . . . . . 1 MET CB . 52882 1 4 . 1 . 1 1 1 MET N N 15 119.196 0.049 . 1 . . . . . 1 MET N . 52882 1 5 . 1 . 1 2 2 LYS H H 1 8.999 0.005 . 1 . . . . . 2 LYS H . 52882 1 6 . 1 . 1 2 2 LYS CA C 13 49.748 0.000 . 1 . . . . . 2 LYS CA . 52882 1 7 . 1 . 1 2 2 LYS CB C 13 32.051 0.000 . 1 . . . . . 2 LYS CB . 52882 1 8 . 1 . 1 2 2 LYS N N 15 117.632 0.056 . 1 . . . . . 2 LYS N . 52882 1 9 . 1 . 1 6 6 ALA H H 1 9.176 0.007 . 1 . . . . . 6 ALA H . 52882 1 10 . 1 . 1 6 6 ALA CA C 13 46.264 0.028 . 1 . . . . . 6 ALA CA . 52882 1 11 . 1 . 1 6 6 ALA CB C 13 17.625 0.000 . 1 . . . . . 6 ALA CB . 52882 1 12 . 1 . 1 6 6 ALA N N 15 128.813 0.046 . 1 . . . . . 6 ALA N . 52882 1 13 . 1 . 1 7 7 ILE H H 1 9.400 0.004 . 1 . . . . . 7 ILE H . 52882 1 14 . 1 . 1 7 7 ILE CA C 13 58.522 0.043 . 1 . . . . . 7 ILE CA . 52882 1 15 . 1 . 1 7 7 ILE CB C 13 35.947 0.000 . 1 . . . . . 7 ILE CB . 52882 1 16 . 1 . 1 7 7 ILE N N 15 125.341 0.038 . 1 . . . . . 7 ILE N . 52882 1 17 . 1 . 1 8 8 VAL H H 1 9.102 0.010 . 1 . . . . . 8 VAL H . 52882 1 18 . 1 . 1 8 8 VAL CA C 13 55.765 0.017 . 1 . . . . . 8 VAL CA . 52882 1 19 . 1 . 1 8 8 VAL CB C 13 31.588 0.001 . 1 . . . . . 8 VAL CB . 52882 1 20 . 1 . 1 8 8 VAL N N 15 121.654 0.053 . 1 . . . . . 8 VAL N . 52882 1 21 . 1 . 1 9 9 GLN H H 1 9.675 0.015 . 1 . . . . . 9 GLN H . 52882 1 22 . 1 . 1 9 9 GLN CA C 13 53.130 0.020 . 1 . . . . . 9 GLN CA . 52882 1 23 . 1 . 1 9 9 GLN CB C 13 25.488 0.040 . 1 . . . . . 9 GLN CB . 52882 1 24 . 1 . 1 9 9 GLN N N 15 120.853 0.028 . 1 . . . . . 9 GLN N . 52882 1 25 . 1 . 1 10 10 ASP H H 1 8.755 0.006 . 1 . . . . . 10 ASP H . 52882 1 26 . 1 . 1 10 10 ASP CA C 13 55.042 0.000 . 1 . . . . . 10 ASP CA . 52882 1 27 . 1 . 1 10 10 ASP CB C 13 37.473 0.000 . 1 . . . . . 10 ASP CB . 52882 1 28 . 1 . 1 10 10 ASP N N 15 123.626 0.029 . 1 . . . . . 10 ASP N . 52882 1 29 . 1 . 1 11 11 GLN H H 1 9.127 0.004 . 1 . . . . . 11 GLN H . 52882 1 30 . 1 . 1 11 11 GLN CA C 13 55.326 0.000 . 1 . . . . . 11 GLN CA . 52882 1 31 . 1 . 1 11 11 GLN CB C 13 24.776 0.105 . 1 . . . . . 11 GLN CB . 52882 1 32 . 1 . 1 11 11 GLN N N 15 117.219 0.010 . 1 . . . . . 11 GLN N . 52882 1 33 . 1 . 1 12 12 ASP H H 1 7.627 0.005 . 1 . . . . . 12 ASP H . 52882 1 34 . 1 . 1 12 12 ASP CA C 13 51.992 0.021 . 1 . . . . . 12 ASP CA . 52882 1 35 . 1 . 1 12 12 ASP CB C 13 40.061 0.059 . 1 . . . . . 12 ASP CB . 52882 1 36 . 1 . 1 12 12 ASP N N 15 118.107 0.019 . 1 . . . . . 12 ASP N . 52882 1 37 . 1 . 1 13 13 SER H H 1 7.837 0.004 . 1 . . . . . 13 SER H . 52882 1 38 . 1 . 1 13 13 SER CA C 13 59.680 0.000 . 1 . . . . . 13 SER CA . 52882 1 39 . 1 . 1 13 13 SER CB C 13 60.575 0.000 . 1 . . . . . 13 SER CB . 52882 1 40 . 1 . 1 13 13 SER N N 15 115.149 0.056 . 1 . . . . . 13 SER N . 52882 1 41 . 1 . 1 14 14 GLN CA C 13 52.585 0.000 . 1 . . . . . 14 GLN CA . 52882 1 42 . 1 . 1 14 14 GLN CB C 13 24.751 0.000 . 1 . . . . . 14 GLN CB . 52882 1 43 . 1 . 1 15 15 GLU H H 1 8.405 0.002 . 1 . . . . . 15 GLU H . 52882 1 44 . 1 . 1 15 15 GLU CA C 13 55.904 0.036 . 1 . . . . . 15 GLU CA . 52882 1 45 . 1 . 1 15 15 GLU CB C 13 25.442 0.001 . 1 . . . . . 15 GLU CB . 52882 1 46 . 1 . 1 15 15 GLU N N 15 120.381 0.030 . 1 . . . . . 15 GLU N . 52882 1 47 . 1 . 1 16 16 LEU H H 1 8.067 0.003 . 1 . . . . . 16 LEU H . 52882 1 48 . 1 . 1 16 16 LEU CA C 13 54.965 0.000 . 1 . . . . . 16 LEU CA . 52882 1 49 . 1 . 1 16 16 LEU CB C 13 36.201 0.012 . 1 . . . . . 16 LEU CB . 52882 1 50 . 1 . 1 16 16 LEU N N 15 117.622 0.039 . 1 . . . . . 16 LEU N . 52882 1 51 . 1 . 1 17 17 ALA H H 1 8.376 0.014 . 1 . . . . . 17 ALA H . 52882 1 52 . 1 . 1 17 17 ALA CA C 13 52.677 0.026 . 1 . . . . . 17 ALA CA . 52882 1 53 . 1 . 1 17 17 ALA CB C 13 14.600 0.016 . 1 . . . . . 17 ALA CB . 52882 1 54 . 1 . 1 17 17 ALA N N 15 120.505 0.043 . 1 . . . . . 17 ALA N . 52882 1 55 . 1 . 1 18 18 ASP H H 1 8.266 0.005 . 1 . . . . . 18 ASP H . 52882 1 56 . 1 . 1 18 18 ASP CA C 13 54.358 0.114 . 1 . . . . . 18 ASP CA . 52882 1 57 . 1 . 1 18 18 ASP CB C 13 37.506 0.062 . 1 . . . . . 18 ASP CB . 52882 1 58 . 1 . 1 18 18 ASP N N 15 117.951 0.030 . 1 . . . . . 18 ASP N . 52882 1 59 . 1 . 1 19 19 GLN H H 1 8.515 0.004 . 1 . . . . . 19 GLN H . 52882 1 60 . 1 . 1 19 19 GLN CA C 13 55.194 0.045 . 1 . . . . . 19 GLN CA . 52882 1 61 . 1 . 1 19 19 GLN CB C 13 24.933 0.000 . 1 . . . . . 19 GLN CB . 52882 1 62 . 1 . 1 19 19 GLN N N 15 119.123 0.041 . 1 . . . . . 19 GLN N . 52882 1 63 . 1 . 1 20 20 LEU H H 1 8.992 0.007 . 1 . . . . . 20 LEU H . 52882 1 64 . 1 . 1 20 20 LEU CA C 13 55.994 0.028 . 1 . . . . . 20 LEU CA . 52882 1 65 . 1 . 1 20 20 LEU CB C 13 36.250 0.012 . 1 . . . . . 20 LEU CB . 52882 1 66 . 1 . 1 20 20 LEU N N 15 121.510 0.043 . 1 . . . . . 20 LEU N . 52882 1 67 . 1 . 1 21 21 VAL H H 1 7.676 0.003 . 1 . . . . . 21 VAL H . 52882 1 68 . 1 . 1 21 21 VAL CA C 13 63.696 0.089 . 1 . . . . . 21 VAL CA . 52882 1 69 . 1 . 1 21 21 VAL CB C 13 28.349 0.015 . 1 . . . . . 21 VAL CB . 52882 1 70 . 1 . 1 21 21 VAL N N 15 119.139 0.031 . 1 . . . . . 21 VAL N . 52882 1 71 . 1 . 1 22 22 LYS H H 1 8.162 0.006 . 1 . . . . . 22 LYS H . 52882 1 72 . 1 . 1 22 22 LYS CA C 13 56.130 0.018 . 1 . . . . . 22 LYS CA . 52882 1 73 . 1 . 1 22 22 LYS CB C 13 29.106 0.074 . 1 . . . . . 22 LYS CB . 52882 1 74 . 1 . 1 22 22 LYS N N 15 121.282 0.036 . 1 . . . . . 22 LYS N . 52882 1 75 . 1 . 1 23 23 ASN H H 1 7.423 0.004 . 1 . . . . . 23 ASN H . 52882 1 76 . 1 . 1 23 23 ASN CA C 13 50.598 0.039 . 1 . . . . . 23 ASN CA . 52882 1 77 . 1 . 1 23 23 ASN CB C 13 36.722 0.058 . 1 . . . . . 23 ASN CB . 52882 1 78 . 1 . 1 23 23 ASN N N 15 114.273 0.037 . 1 . . . . . 23 ASN N . 52882 1 79 . 1 . 1 24 24 ASN H H 1 8.015 0.001 . 1 . . . . . 24 ASN H . 52882 1 80 . 1 . 1 24 24 ASN CA C 13 51.571 0.055 . 1 . . . . . 24 ASN CA . 52882 1 81 . 1 . 1 24 24 ASN CB C 13 33.288 0.029 . 1 . . . . . 24 ASN CB . 52882 1 82 . 1 . 1 24 24 ASN N N 15 112.888 0.045 . 1 . . . . . 24 ASN N . 52882 1 83 . 1 . 1 25 25 PHE H H 1 8.360 0.004 . 1 . . . . . 25 PHE H . 52882 1 84 . 1 . 1 25 25 PHE CA C 13 54.490 0.050 . 1 . . . . . 25 PHE CA . 52882 1 85 . 1 . 1 25 25 PHE CB C 13 37.669 0.100 . 1 . . . . . 25 PHE CB . 52882 1 86 . 1 . 1 25 25 PHE N N 15 116.927 0.040 . 1 . . . . . 25 PHE N . 52882 1 87 . 1 . 1 26 26 ARG H H 1 8.908 0.006 . 1 . . . . . 26 ARG H . 52882 1 88 . 1 . 1 26 26 ARG CA C 13 52.233 0.015 . 1 . . . . . 26 ARG CA . 52882 1 89 . 1 . 1 26 26 ARG CB C 13 26.355 0.058 . 1 . . . . . 26 ARG CB . 52882 1 90 . 1 . 1 26 26 ARG N N 15 123.979 0.131 . 1 . . . . . 26 ARG N . 52882 1 91 . 1 . 1 27 27 ALA H H 1 8.990 0.007 . 1 . . . . . 27 ALA H . 52882 1 92 . 1 . 1 27 27 ALA CA C 13 47.707 0.070 . 1 . . . . . 27 ALA CA . 52882 1 93 . 1 . 1 27 27 ALA CB C 13 19.902 0.027 . 1 . . . . . 27 ALA CB . 52882 1 94 . 1 . 1 27 27 ALA N N 15 128.991 0.030 . 1 . . . . . 27 ALA N . 52882 1 95 . 1 . 1 28 28 THR H H 1 9.077 0.006 . 1 . . . . . 28 THR H . 52882 1 96 . 1 . 1 28 28 THR CA C 13 59.444 0.058 . 1 . . . . . 28 THR CA . 52882 1 97 . 1 . 1 28 28 THR CB C 13 68.261 0.007 . 1 . . . . . 28 THR CB . 52882 1 98 . 1 . 1 28 28 THR N N 15 119.525 0.020 . 1 . . . . . 28 THR N . 52882 1 99 . 1 . 1 29 29 LYS H H 1 8.709 0.005 . 1 . . . . . 29 LYS H . 52882 1 100 . 1 . 1 29 29 LYS CA C 13 52.297 0.051 . 1 . . . . . 29 LYS CA . 52882 1 101 . 1 . 1 29 29 LYS CB C 13 30.286 0.017 . 1 . . . . . 29 LYS CB . 52882 1 102 . 1 . 1 29 29 LYS N N 15 127.752 0.025 . 1 . . . . . 29 LYS N . 52882 1 103 . 1 . 1 30 30 LEU H H 1 8.886 0.005 . 1 . . . . . 30 LEU H . 52882 1 104 . 1 . 1 30 30 LEU CA C 13 51.021 0.028 . 1 . . . . . 30 LEU CA . 52882 1 105 . 1 . 1 30 30 LEU CB C 13 39.014 0.011 . 1 . . . . . 30 LEU CB . 52882 1 106 . 1 . 1 30 30 LEU N N 15 126.084 0.026 . 1 . . . . . 30 LEU N . 52882 1 107 . 1 . 1 31 31 ALA H H 1 8.115 0.002 . 1 . . . . . 31 ALA H . 52882 1 108 . 1 . 1 31 31 ALA CA C 13 49.160 0.033 . 1 . . . . . 31 ALA CA . 52882 1 109 . 1 . 1 31 31 ALA CB C 13 16.377 0.010 . 1 . . . . . 31 ALA CB . 52882 1 110 . 1 . 1 31 31 ALA N N 15 123.545 0.093 . 1 . . . . . 31 ALA N . 52882 1 111 . 1 . 1 32 32 THR H H 1 8.412 0.005 . 1 . . . . . 32 THR H . 52882 1 112 . 1 . 1 32 32 THR CA C 13 58.032 0.103 . 1 . . . . . 32 THR CA . 52882 1 113 . 1 . 1 32 32 THR CB C 13 67.586 0.030 . 1 . . . . . 32 THR CB . 52882 1 114 . 1 . 1 32 32 THR N N 15 115.924 0.027 . 1 . . . . . 32 THR N . 52882 1 115 . 1 . 1 33 33 THR H H 1 8.496 0.005 . 1 . . . . . 33 THR H . 52882 1 116 . 1 . 1 33 33 THR CA C 13 58.590 0.046 . 1 . . . . . 33 THR CA . 52882 1 117 . 1 . 1 33 33 THR CB C 13 67.262 0.081 . 1 . . . . . 33 THR CB . 52882 1 118 . 1 . 1 33 33 THR N N 15 115.209 0.029 . 1 . . . . . 33 THR N . 52882 1 119 . 1 . 1 34 34 GLY H H 1 8.544 0.003 . 1 . . . . . 34 GLY H . 52882 1 120 . 1 . 1 34 34 GLY CA C 13 42.183 0.000 . 1 . . . . . 34 GLY CA . 52882 1 121 . 1 . 1 34 34 GLY N N 15 110.963 0.065 . 1 . . . . . 34 GLY N . 52882 1 122 . 1 . 1 35 35 GLY CA C 13 42.242 0.027 . 1 . . . . . 35 GLY CA . 52882 1 123 . 1 . 1 36 36 PHE H H 1 8.327 0.006 . 1 . . . . . 36 PHE H . 52882 1 124 . 1 . 1 36 36 PHE CA C 13 55.571 0.039 . 1 . . . . . 36 PHE CA . 52882 1 125 . 1 . 1 36 36 PHE CB C 13 35.811 0.033 . 1 . . . . . 36 PHE CB . 52882 1 126 . 1 . 1 36 36 PHE N N 15 120.375 0.077 . 1 . . . . . 36 PHE N . 52882 1 127 . 1 . 1 37 37 LEU H H 1 8.346 0.003 . 1 . . . . . 37 LEU H . 52882 1 128 . 1 . 1 37 37 LEU CA C 13 52.484 0.008 . 1 . . . . . 37 LEU CA . 52882 1 129 . 1 . 1 37 37 LEU CB C 13 38.064 0.024 . 1 . . . . . 37 LEU CB . 52882 1 130 . 1 . 1 37 37 LEU N N 15 120.817 0.077 . 1 . . . . . 37 LEU N . 52882 1 131 . 1 . 1 38 38 ARG H H 1 8.056 0.002 . 1 . . . . . 38 ARG H . 52882 1 132 . 1 . 1 38 38 ARG CA C 13 53.250 0.007 . 1 . . . . . 38 ARG CA . 52882 1 133 . 1 . 1 38 38 ARG CB C 13 26.920 0.045 . 1 . . . . . 38 ARG CB . 52882 1 134 . 1 . 1 38 38 ARG N N 15 118.697 0.018 . 1 . . . . . 38 ARG N . 52882 1 135 . 1 . 1 39 39 ALA H H 1 8.169 0.004 . 1 . . . . . 39 ALA H . 52882 1 136 . 1 . 1 39 39 ALA CA C 13 49.304 0.035 . 1 . . . . . 39 ALA CA . 52882 1 137 . 1 . 1 39 39 ALA CB C 13 16.235 0.007 . 1 . . . . . 39 ALA CB . 52882 1 138 . 1 . 1 39 39 ALA N N 15 123.384 0.025 . 1 . . . . . 39 ALA N . 52882 1 139 . 1 . 1 40 40 GLY H H 1 8.337 0.003 . 1 . . . . . 40 GLY H . 52882 1 140 . 1 . 1 40 40 GLY CA C 13 42.415 0.000 . 1 . . . . . 40 GLY CA . 52882 1 141 . 1 . 1 40 40 GLY N N 15 108.419 0.017 . 1 . . . . . 40 GLY N . 52882 1 142 . 1 . 1 43 43 THR CA C 13 59.460 0.000 . 1 . . . . . 43 THR CA . 52882 1 143 . 1 . 1 43 43 THR CB C 13 66.834 0.000 . 1 . . . . . 43 THR CB . 52882 1 144 . 1 . 1 44 44 PHE H H 1 9.778 0.004 . 1 . . . . . 44 PHE H . 52882 1 145 . 1 . 1 44 44 PHE CA C 13 53.438 0.050 . 1 . . . . . 44 PHE CA . 52882 1 146 . 1 . 1 44 44 PHE CB C 13 39.140 0.015 . 1 . . . . . 44 PHE CB . 52882 1 147 . 1 . 1 44 44 PHE N N 15 124.391 0.033 . 1 . . . . . 44 PHE N . 52882 1 148 . 1 . 1 45 45 LEU H H 1 8.940 0.005 . 1 . . . . . 45 LEU H . 52882 1 149 . 1 . 1 45 45 LEU CA C 13 50.648 0.038 . 1 . . . . . 45 LEU CA . 52882 1 150 . 1 . 1 45 45 LEU CB C 13 40.592 0.033 . 1 . . . . . 45 LEU CB . 52882 1 151 . 1 . 1 45 45 LEU N N 15 119.522 0.105 . 1 . . . . . 45 LEU N . 52882 1 152 . 1 . 1 46 46 CYS H H 1 9.176 0.006 . 1 . . . . . 46 CYS H . 52882 1 153 . 1 . 1 46 46 CYS CA C 13 55.539 0.100 . 1 . . . . . 46 CYS CA . 52882 1 154 . 1 . 1 46 46 CYS CB C 13 26.470 0.001 . 1 . . . . . 46 CYS CB . 52882 1 155 . 1 . 1 46 46 CYS N N 15 124.035 0.101 . 1 . . . . . 46 CYS N . 52882 1 156 . 1 . 1 47 47 GLY H H 1 9.256 0.004 . 1 . . . . . 47 GLY H . 52882 1 157 . 1 . 1 47 47 GLY CA C 13 42.360 0.005 . 1 . . . . . 47 GLY CA . 52882 1 158 . 1 . 1 47 47 GLY N N 15 117.674 0.048 . 1 . . . . . 47 GLY N . 52882 1 159 . 1 . 1 48 48 VAL H H 1 9.090 0.005 . 1 . . . . . 48 VAL H . 52882 1 160 . 1 . 1 48 48 VAL CA C 13 56.119 0.005 . 1 . . . . . 48 VAL CA . 52882 1 161 . 1 . 1 48 48 VAL CB C 13 32.621 0.072 . 1 . . . . . 48 VAL CB . 52882 1 162 . 1 . 1 48 48 VAL N N 15 122.004 0.080 . 1 . . . . . 48 VAL N . 52882 1 163 . 1 . 1 49 49 ASN H H 1 8.455 0.005 . 1 . . . . . 49 ASN H . 52882 1 164 . 1 . 1 49 49 ASN CA C 13 51.392 0.064 . 1 . . . . . 49 ASN CA . 52882 1 165 . 1 . 1 49 49 ASN CB C 13 36.420 0.183 . 1 . . . . . 49 ASN CB . 52882 1 166 . 1 . 1 49 49 ASN N N 15 122.945 0.021 . 1 . . . . . 49 ASN N . 52882 1 167 . 1 . 1 50 50 ASP H H 1 8.739 0.004 . 1 . . . . . 50 ASP H . 52882 1 168 . 1 . 1 50 50 ASP CA C 13 54.141 0.037 . 1 . . . . . 50 ASP CA . 52882 1 169 . 1 . 1 50 50 ASP CB C 13 36.778 0.126 . 1 . . . . . 50 ASP CB . 52882 1 170 . 1 . 1 50 50 ASP N N 15 122.227 0.042 . 1 . . . . . 50 ASP N . 52882 1 171 . 1 . 1 51 51 ASP H H 1 8.491 0.005 . 1 . . . . . 51 ASP H . 52882 1 172 . 1 . 1 51 51 ASP CA C 13 51.998 0.006 . 1 . . . . . 51 ASP CA . 52882 1 173 . 1 . 1 51 51 ASP CB C 13 36.712 0.013 . 1 . . . . . 51 ASP CB . 52882 1 174 . 1 . 1 51 51 ASP N N 15 117.250 0.043 . 1 . . . . . 51 ASP N . 52882 1 175 . 1 . 1 52 52 ARG H H 1 8.383 0.002 . 1 . . . . . 52 ARG H . 52882 1 176 . 1 . 1 52 52 ARG CA C 13 53.435 0.039 . 1 . . . . . 52 ARG CA . 52882 1 177 . 1 . 1 52 52 ARG CB C 13 28.255 0.062 . 1 . . . . . 52 ARG CB . 52882 1 178 . 1 . 1 52 52 ARG N N 15 117.420 0.046 . 1 . . . . . 52 ARG N . 52882 1 179 . 1 . 1 53 53 VAL H H 1 7.348 0.002 . 1 . . . . . 53 VAL H . 52882 1 180 . 1 . 1 53 53 VAL CA C 13 63.753 0.003 . 1 . . . . . 53 VAL CA . 52882 1 181 . 1 . 1 53 53 VAL CB C 13 28.310 0.035 . 1 . . . . . 53 VAL CB . 52882 1 182 . 1 . 1 53 53 VAL N N 15 122.113 0.042 . 1 . . . . . 53 VAL N . 52882 1 183 . 1 . 1 54 54 ASP H H 1 8.521 0.005 . 1 . . . . . 54 ASP H . 52882 1 184 . 1 . 1 54 54 ASP CA C 13 54.869 0.083 . 1 . . . . . 54 ASP CA . 52882 1 185 . 1 . 1 54 54 ASP CB C 13 36.170 0.014 . 1 . . . . . 54 ASP CB . 52882 1 186 . 1 . 1 54 54 ASP N N 15 118.318 0.012 . 1 . . . . . 54 ASP N . 52882 1 187 . 1 . 1 55 55 GLU H H 1 7.703 0.002 . 1 . . . . . 55 GLU H . 52882 1 188 . 1 . 1 55 55 GLU CA C 13 56.214 0.000 . 1 . . . . . 55 GLU CA . 52882 1 189 . 1 . 1 55 55 GLU CB C 13 26.450 0.000 . 1 . . . . . 55 GLU CB . 52882 1 190 . 1 . 1 55 55 GLU N N 15 120.675 0.053 . 1 . . . . . 55 GLU N . 52882 1 191 . 1 . 1 57 57 LEU CA C 13 55.164 0.013 . 1 . . . . . 57 LEU CA . 52882 1 192 . 1 . 1 57 57 LEU CB C 13 36.844 0.000 . 1 . . . . . 57 LEU CB . 52882 1 193 . 1 . 1 58 58 SER H H 1 7.687 0.007 . 1 . . . . . 58 SER H . 52882 1 194 . 1 . 1 58 58 SER CA C 13 58.331 0.030 . 1 . . . . . 58 SER CA . 52882 1 195 . 1 . 1 58 58 SER CB C 13 59.434 0.027 . 1 . . . . . 58 SER CB . 52882 1 196 . 1 . 1 58 58 SER N N 15 113.607 0.032 . 1 . . . . . 58 SER N . 52882 1 197 . 1 . 1 59 59 VAL H H 1 7.594 0.002 . 1 . . . . . 59 VAL H . 52882 1 198 . 1 . 1 59 59 VAL CA C 13 62.871 0.176 . 1 . . . . . 59 VAL CA . 52882 1 199 . 1 . 1 59 59 VAL CB C 13 28.156 0.000 . 1 . . . . . 59 VAL CB . 52882 1 200 . 1 . 1 59 59 VAL N N 15 121.965 0.015 . 1 . . . . . 59 VAL N . 52882 1 201 . 1 . 1 61 61 ASN H H 1 8.256 0.003 . 1 . . . . . 61 ASN H . 52882 1 202 . 1 . 1 61 61 ASN CA C 13 53.345 0.024 . 1 . . . . . 61 ASN CA . 52882 1 203 . 1 . 1 61 61 ASN CB C 13 35.135 0.046 . 1 . . . . . 61 ASN CB . 52882 1 204 . 1 . 1 61 61 ASN N N 15 118.473 0.014 . 1 . . . . . 61 ASN N . 52882 1 205 . 1 . 1 62 62 GLN H H 1 8.233 0.003 . 1 . . . . . 62 GLN H . 52882 1 206 . 1 . 1 62 62 GLN CA C 13 55.576 0.085 . 1 . . . . . 62 GLN CA . 52882 1 207 . 1 . 1 62 62 GLN CB C 13 25.418 0.016 . 1 . . . . . 62 GLN CB . 52882 1 208 . 1 . 1 62 62 GLN N N 15 116.555 0.015 . 1 . . . . . 62 GLN N . 52882 1 209 . 1 . 1 63 63 THR H H 1 7.497 0.002 . 1 . . . . . 63 THR H . 52882 1 210 . 1 . 1 63 63 THR CA C 13 62.241 0.020 . 1 . . . . . 63 THR CA . 52882 1 211 . 1 . 1 63 63 THR CB C 13 66.727 0.000 . 1 . . . . . 63 THR CB . 52882 1 212 . 1 . 1 63 63 THR N N 15 110.933 0.085 . 1 . . . . . 63 THR N . 52882 1 213 . 1 . 1 64 64 CYS H H 1 8.149 0.003 . 1 . . . . . 64 CYS H . 52882 1 214 . 1 . 1 64 64 CYS CA C 13 56.256 0.032 . 1 . . . . . 64 CYS CA . 52882 1 215 . 1 . 1 64 64 CYS CB C 13 27.098 0.016 . 1 . . . . . 64 CYS CB . 52882 1 216 . 1 . 1 64 64 CYS N N 15 115.436 0.068 . 1 . . . . . 64 CYS N . 52882 1 217 . 1 . 1 65 65 GLY H H 1 7.914 0.005 . 1 . . . . . 65 GLY H . 52882 1 218 . 1 . 1 65 65 GLY CA C 13 42.110 0.004 . 1 . . . . . 65 GLY CA . 52882 1 219 . 1 . 1 65 65 GLY N N 15 107.588 0.016 . 1 . . . . . 65 GLY N . 52882 1 220 . 1 . 1 66 66 ASN H H 1 8.883 0.005 . 1 . . . . . 66 ASN H . 52882 1 221 . 1 . 1 66 66 ASN CA C 13 50.706 0.000 . 1 . . . . . 66 ASN CA . 52882 1 222 . 1 . 1 66 66 ASN CB C 13 35.735 0.019 . 1 . . . . . 66 ASN CB . 52882 1 223 . 1 . 1 66 66 ASN N N 15 119.677 0.034 . 1 . . . . . 66 ASN N . 52882 1 224 . 1 . 1 67 67 ARG H H 1 8.517 0.018 . 1 . . . . . 67 ARG H . 52882 1 225 . 1 . 1 67 67 ARG CA C 13 52.964 0.000 . 1 . . . . . 67 ARG CA . 52882 1 226 . 1 . 1 67 67 ARG CB C 13 27.127 0.000 . 1 . . . . . 67 ARG CB . 52882 1 227 . 1 . 1 67 67 ARG N N 15 121.957 0.030 . 1 . . . . . 67 ARG N . 52882 1 228 . 1 . 1 70 70 LEU CA C 13 52.107 0.000 . 1 . . . . . 70 LEU CA . 52882 1 229 . 1 . 1 70 70 LEU CB C 13 38.824 0.000 . 1 . . . . . 70 LEU CB . 52882 1 230 . 1 . 1 71 71 VAL H H 1 8.023 0.003 . 1 . . . . . 71 VAL H . 52882 1 231 . 1 . 1 71 71 VAL CA C 13 58.883 0.007 . 1 . . . . . 71 VAL CA . 52882 1 232 . 1 . 1 71 71 VAL CB C 13 29.477 0.005 . 1 . . . . . 71 VAL CB . 52882 1 233 . 1 . 1 71 71 VAL N N 15 121.411 0.038 . 1 . . . . . 71 VAL N . 52882 1 234 . 1 . 1 72 72 SER H H 1 8.338 0.005 . 1 . . . . . 72 SER H . 52882 1 235 . 1 . 1 72 72 SER CA C 13 53.172 0.000 . 1 . . . . . 72 SER CA . 52882 1 236 . 1 . 1 72 72 SER CB C 13 60.287 0.000 . 1 . . . . . 72 SER CB . 52882 1 237 . 1 . 1 72 72 SER N N 15 120.719 0.065 . 1 . . . . . 72 SER N . 52882 1 238 . 1 . 1 73 73 PRO CA C 13 60.001 0.000 . 1 . . . . . 73 PRO CA . 52882 1 239 . 1 . 1 73 73 PRO CB C 13 28.769 0.000 . 1 . . . . . 73 PRO CB . 52882 1 240 . 1 . 1 74 74 ILE H H 1 8.158 0.006 . 1 . . . . . 74 ILE H . 52882 1 241 . 1 . 1 74 74 ILE CA C 13 57.948 0.000 . 1 . . . . . 74 ILE CA . 52882 1 242 . 1 . 1 74 74 ILE CB C 13 35.276 0.009 . 1 . . . . . 74 ILE CB . 52882 1 243 . 1 . 1 74 74 ILE N N 15 120.659 0.065 . 1 . . . . . 74 ILE N . 52882 1 244 . 1 . 1 75 75 THR H H 1 8.180 0.003 . 1 . . . . . 75 THR H . 52882 1 245 . 1 . 1 75 75 THR CA C 13 56.764 0.000 . 1 . . . . . 75 THR CA . 52882 1 246 . 1 . 1 75 75 THR CB C 13 66.824 0.000 . 1 . . . . . 75 THR CB . 52882 1 247 . 1 . 1 75 75 THR N N 15 120.997 0.033 . 1 . . . . . 75 THR N . 52882 1 248 . 1 . 1 76 76 PRO CA C 13 60.131 0.024 . 1 . . . . . 76 PRO CA . 52882 1 249 . 1 . 1 76 76 PRO CB C 13 28.525 0.131 . 1 . . . . . 76 PRO CB . 52882 1 250 . 1 . 1 77 77 MET H H 1 8.481 0.004 . 1 . . . . . 77 MET H . 52882 1 251 . 1 . 1 77 77 MET CA C 13 53.117 0.048 . 1 . . . . . 77 MET CA . 52882 1 252 . 1 . 1 77 77 MET CB C 13 27.496 0.013 . 1 . . . . . 77 MET CB . 52882 1 253 . 1 . 1 77 77 MET N N 15 121.489 0.018 . 1 . . . . . 77 MET N . 52882 1 254 . 1 . 1 78 78 GLY H H 1 8.483 0.003 . 1 . . . . . 78 GLY H . 52882 1 255 . 1 . 1 78 78 GLY CA C 13 42.293 0.056 . 1 . . . . . 78 GLY CA . 52882 1 256 . 1 . 1 78 78 GLY N N 15 109.823 0.016 . 1 . . . . . 78 GLY N . 52882 1 257 . 1 . 1 79 79 GLY H H 1 8.284 0.003 . 1 . . . . . 79 GLY H . 52882 1 258 . 1 . 1 79 79 GLY CA C 13 42.292 0.016 . 1 . . . . . 79 GLY CA . 52882 1 259 . 1 . 1 79 79 GLY N N 15 108.637 0.014 . 1 . . . . . 79 GLY N . 52882 1 260 . 1 . 1 80 80 SER H H 1 8.246 0.005 . 1 . . . . . 80 SER H . 52882 1 261 . 1 . 1 80 80 SER CA C 13 55.445 0.084 . 1 . . . . . 80 SER CA . 52882 1 262 . 1 . 1 80 80 SER CB C 13 61.139 0.000 . 1 . . . . . 80 SER CB . 52882 1 263 . 1 . 1 80 80 SER N N 15 115.274 0.015 . 1 . . . . . 80 SER N . 52882 1 264 . 1 . 1 81 81 ALA H H 1 8.454 0.004 . 1 . . . . . 81 ALA H . 52882 1 265 . 1 . 1 81 81 ALA CA C 13 49.808 0.006 . 1 . . . . . 81 ALA CA . 52882 1 266 . 1 . 1 81 81 ALA CB C 13 15.736 0.030 . 1 . . . . . 81 ALA CB . 52882 1 267 . 1 . 1 81 81 ALA N N 15 125.486 0.045 . 1 . . . . . 81 ALA N . 52882 1 268 . 1 . 1 82 82 ASP H H 1 8.147 0.008 . 1 . . . . . 82 ASP H . 52882 1 269 . 1 . 1 82 82 ASP CA C 13 51.600 0.084 . 1 . . . . . 82 ASP CA . 52882 1 270 . 1 . 1 82 82 ASP CB C 13 37.925 0.024 . 1 . . . . . 82 ASP CB . 52882 1 271 . 1 . 1 82 82 ASP N N 15 118.637 0.063 . 1 . . . . . 82 ASP N . 52882 1 272 . 1 . 1 83 83 SER H H 1 8.020 0.007 . 1 . . . . . 83 SER H . 52882 1 273 . 1 . 1 83 83 SER CA C 13 55.246 0.000 . 1 . . . . . 83 SER CA . 52882 1 274 . 1 . 1 83 83 SER CB C 13 60.714 0.023 . 1 . . . . . 83 SER CB . 52882 1 275 . 1 . 1 83 83 SER N N 15 115.059 0.025 . 1 . . . . . 83 SER N . 52882 1 276 . 1 . 1 84 84 TYR H H 1 8.096 0.003 . 1 . . . . . 84 TYR H . 52882 1 277 . 1 . 1 84 84 TYR CA C 13 54.954 0.000 . 1 . . . . . 84 TYR CA . 52882 1 278 . 1 . 1 84 84 TYR CB C 13 35.370 0.024 . 1 . . . . . 84 TYR CB . 52882 1 279 . 1 . 1 84 84 TYR N N 15 122.308 0.063 . 1 . . . . . 84 TYR N . 52882 1 280 . 1 . 1 85 85 ILE H H 1 7.872 0.005 . 1 . . . . . 85 ILE H . 52882 1 281 . 1 . 1 85 85 ILE CA C 13 54.903 0.050 . 1 . . . . . 85 ILE CA . 52882 1 282 . 1 . 1 85 85 ILE CB C 13 35.503 0.000 . 1 . . . . . 85 ILE CB . 52882 1 283 . 1 . 1 85 85 ILE N N 15 125.982 0.044 . 1 . . . . . 85 ILE N . 52882 1 284 . 1 . 1 89 89 VAL CA C 13 59.311 0.048 . 1 . . . . . 89 VAL CA . 52882 1 285 . 1 . 1 89 89 VAL CB C 13 29.500 0.047 . 1 . . . . . 89 VAL CB . 52882 1 286 . 1 . 1 90 90 GLU H H 1 8.450 0.003 . 1 . . . . . 90 GLU H . 52882 1 287 . 1 . 1 90 90 GLU CA C 13 53.500 0.027 . 1 . . . . . 90 GLU CA . 52882 1 288 . 1 . 1 90 90 GLU CB C 13 26.967 0.014 . 1 . . . . . 90 GLU CB . 52882 1 289 . 1 . 1 90 90 GLU N N 15 123.543 0.034 . 1 . . . . . 90 GLU N . 52882 1 290 . 1 . 1 91 91 VAL H H 1 8.059 0.010 . 1 . . . . . 91 VAL H . 52882 1 291 . 1 . 1 91 91 VAL CA C 13 59.040 0.020 . 1 . . . . . 91 VAL CA . 52882 1 292 . 1 . 1 91 91 VAL CB C 13 29.607 0.011 . 1 . . . . . 91 VAL CB . 52882 1 293 . 1 . 1 91 91 VAL N N 15 120.280 0.016 . 1 . . . . . 91 VAL N . 52882 1 294 . 1 . 1 92 92 GLU H H 1 8.412 0.002 . 1 . . . . . 92 GLU H . 52882 1 295 . 1 . 1 92 92 GLU CA C 13 53.346 0.013 . 1 . . . . . 92 GLU CA . 52882 1 296 . 1 . 1 92 92 GLU CB C 13 26.974 0.017 . 1 . . . . . 92 GLU CB . 52882 1 297 . 1 . 1 92 92 GLU N N 15 124.361 0.015 . 1 . . . . . 92 GLU N . 52882 1 298 . 1 . 1 93 93 VAL H H 1 8.185 0.011 . 1 . . . . . 93 VAL H . 52882 1 299 . 1 . 1 93 93 VAL CA C 13 58.911 0.016 . 1 . . . . . 93 VAL CA . 52882 1 300 . 1 . 1 93 93 VAL CB C 13 29.713 0.034 . 1 . . . . . 93 VAL CB . 52882 1 301 . 1 . 1 93 93 VAL N N 15 120.513 0.025 . 1 . . . . . 93 VAL N . 52882 1 302 . 1 . 1 94 94 GLY H H 1 8.384 0.002 . 1 . . . . . 94 GLY H . 52882 1 303 . 1 . 1 94 94 GLY CA C 13 41.994 0.001 . 1 . . . . . 94 GLY CA . 52882 1 304 . 1 . 1 94 94 GLY N N 15 111.537 0.042 . 1 . . . . . 94 GLY N . 52882 1 305 . 1 . 1 95 95 GLY H H 1 8.363 0.003 . 1 . . . . . 95 GLY H . 52882 1 306 . 1 . 1 95 95 GLY CA C 13 42.370 0.014 . 1 . . . . . 95 GLY CA . 52882 1 307 . 1 . 1 95 95 GLY N N 15 109.649 0.017 . 1 . . . . . 95 GLY N . 52882 1 308 . 1 . 1 96 96 ALA H H 1 8.331 0.006 . 1 . . . . . 96 ALA H . 52882 1 309 . 1 . 1 96 96 ALA CA C 13 48.085 0.054 . 1 . . . . . 96 ALA CA . 52882 1 310 . 1 . 1 96 96 ALA CB C 13 19.513 0.037 . 1 . . . . . 96 ALA CB . 52882 1 311 . 1 . 1 96 96 ALA N N 15 121.857 0.036 . 1 . . . . . 96 ALA N . 52882 1 312 . 1 . 1 97 97 THR H H 1 8.636 0.004 . 1 . . . . . 97 THR H . 52882 1 313 . 1 . 1 97 97 THR CA C 13 58.718 0.009 . 1 . . . . . 97 THR CA . 52882 1 314 . 1 . 1 97 97 THR CB C 13 68.074 0.045 . 1 . . . . . 97 THR CB . 52882 1 315 . 1 . 1 97 97 THR N N 15 117.786 0.049 . 1 . . . . . 97 THR N . 52882 1 316 . 1 . 1 98 98 VAL H H 1 8.801 0.006 . 1 . . . . . 98 VAL H . 52882 1 317 . 1 . 1 98 98 VAL CA C 13 57.585 0.000 . 1 . . . . . 98 VAL CA . 52882 1 318 . 1 . 1 98 98 VAL CB C 13 31.765 0.000 . 1 . . . . . 98 VAL CB . 52882 1 319 . 1 . 1 98 98 VAL N N 15 124.383 0.056 . 1 . . . . . 98 VAL N . 52882 1 320 . 1 . 1 99 99 PHE H H 1 9.433 0.012 . 1 . . . . . 99 PHE H . 52882 1 321 . 1 . 1 99 99 PHE CA C 13 53.311 0.005 . 1 . . . . . 99 PHE CA . 52882 1 322 . 1 . 1 99 99 PHE CB C 13 38.392 0.000 . 1 . . . . . 99 PHE CB . 52882 1 323 . 1 . 1 99 99 PHE N N 15 123.961 0.075 . 1 . . . . . 99 PHE N . 52882 1 324 . 1 . 1 101 101 MET H H 1 9.839 0.005 . 1 . . . . . 101 MET H . 52882 1 325 . 1 . 1 101 101 MET CA C 13 50.038 0.000 . 1 . . . . . 101 MET CA . 52882 1 326 . 1 . 1 101 101 MET CB C 13 31.499 0.000 . 1 . . . . . 101 MET CB . 52882 1 327 . 1 . 1 101 101 MET N N 15 127.332 0.058 . 1 . . . . . 101 MET N . 52882 1 328 . 1 . 1 102 102 PRO CA C 13 59.650 0.089 . 1 . . . . . 102 PRO CA . 52882 1 329 . 1 . 1 102 102 PRO CB C 13 29.003 0.000 . 1 . . . . . 102 PRO CB . 52882 1 330 . 1 . 1 103 103 VAL H H 1 7.733 0.008 . 1 . . . . . 103 VAL H . 52882 1 331 . 1 . 1 103 103 VAL CA C 13 58.325 0.021 . 1 . . . . . 103 VAL CA . 52882 1 332 . 1 . 1 103 103 VAL CB C 13 32.022 0.059 . 1 . . . . . 103 VAL CB . 52882 1 333 . 1 . 1 103 103 VAL N N 15 115.698 0.040 . 1 . . . . . 103 VAL N . 52882 1 334 . 1 . 1 104 104 ASP H H 1 9.285 0.005 . 1 . . . . . 104 ASP H . 52882 1 335 . 1 . 1 104 104 ASP CA C 13 54.037 0.025 . 1 . . . . . 104 ASP CA . 52882 1 336 . 1 . 1 104 104 ASP CB C 13 38.456 0.034 . 1 . . . . . 104 ASP CB . 52882 1 337 . 1 . 1 104 104 ASP N N 15 128.603 0.033 . 1 . . . . . 104 ASP N . 52882 1 338 . 1 . 1 105 105 ALA H H 1 7.948 0.002 . 1 . . . . . 105 ALA H . 52882 1 339 . 1 . 1 105 105 ALA CA C 13 48.944 0.059 . 1 . . . . . 105 ALA CA . 52882 1 340 . 1 . 1 105 105 ALA CB C 13 19.052 0.008 . 1 . . . . . 105 ALA CB . 52882 1 341 . 1 . 1 105 105 ALA N N 15 118.367 0.022 . 1 . . . . . 105 ALA N . 52882 1 342 . 1 . 1 106 106 PHE H H 1 8.178 0.005 . 1 . . . . . 106 PHE H . 52882 1 343 . 1 . 1 106 106 PHE CA C 13 52.438 0.007 . 1 . . . . . 106 PHE CA . 52882 1 344 . 1 . 1 106 106 PHE CB C 13 39.962 0.012 . 1 . . . . . 106 PHE CB . 52882 1 345 . 1 . 1 106 106 PHE N N 15 122.680 0.045 . 1 . . . . . 106 PHE N . 52882 1 346 . 1 . 1 107 107 HIS H H 1 8.361 0.004 . 1 . . . . . 107 HIS H . 52882 1 347 . 1 . 1 107 107 HIS CA C 13 51.271 0.019 . 1 . . . . . 107 HIS CA . 52882 1 348 . 1 . 1 107 107 HIS CB C 13 31.531 0.002 . 1 . . . . . 107 HIS CB . 52882 1 349 . 1 . 1 107 107 HIS N N 15 125.044 0.039 . 1 . . . . . 107 HIS N . 52882 1 350 . 1 . 1 108 108 GLN H H 1 7.872 0.010 . 1 . . . . . 108 GLN H . 52882 1 351 . 1 . 1 108 108 GLN CA C 13 51.182 0.070 . 1 . . . . . 108 GLN CA . 52882 1 352 . 1 . 1 108 108 GLN CB C 13 27.944 0.080 . 1 . . . . . 108 GLN CB . 52882 1 353 . 1 . 1 108 108 GLN N N 15 120.722 0.049 . 1 . . . . . 108 GLN N . 52882 1 354 . 1 . 1 109 109 PHE H H 1 8.768 0.004 . 1 . . . . . 109 PHE H . 52882 1 355 . 1 . 1 109 109 PHE CA C 13 54.503 0.000 . 1 . . . . . 109 PHE CA . 52882 1 356 . 1 . 1 109 109 PHE CB C 13 38.044 0.000 . 1 . . . . . 109 PHE CB . 52882 1 357 . 1 . 1 109 109 PHE N N 15 129.775 0.048 . 1 . . . . . 109 PHE N . 52882 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52882 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assigned Backbone Chemical Shifts of PstA apo with His-Tag' _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 TROSY' . . . 52882 2 3 '3D HNCA' . . . 52882 2 4 '3D HNCACB' . . . 52882 2 5 '3D HNCO' . . . 52882 2 6 '3D HN(CA)CO' . . . 52882 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52882 2 2 $software_2 . . 52882 2 3 $software_3 . . 52882 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 21 21 MET H H 1 8.443 0.003 . 1 . . . . . 1 MET H . 52882 2 2 . 2 . 2 21 21 MET CA C 13 50.612 0.000 . 1 . . . . . 1 MET CA . 52882 2 3 . 2 . 2 21 21 MET CB C 13 30.471 0.068 . 1 . . . . . 1 MET CB . 52882 2 4 . 2 . 2 21 21 MET N N 15 118.970 0.073 . 1 . . . . . 1 MET N . 52882 2 5 . 2 . 2 22 22 LYS H H 1 9.012 0.002 . 1 . . . . . 2 LYS H . 52882 2 6 . 2 . 2 22 22 LYS CB C 13 32.028 0.000 . 1 . . . . . 2 LYS CB . 52882 2 7 . 2 . 2 22 22 LYS N N 15 117.453 0.045 . 1 . . . . . 2 LYS N . 52882 2 8 . 2 . 2 26 26 ALA H H 1 9.172 0.004 . 1 . . . . . 6 ALA H . 52882 2 9 . 2 . 2 26 26 ALA CA C 13 46.325 0.000 . 1 . . . . . 6 ALA CA . 52882 2 10 . 2 . 2 26 26 ALA CB C 13 17.763 0.000 . 1 . . . . . 6 ALA CB . 52882 2 11 . 2 . 2 26 26 ALA N N 15 128.536 0.027 . 1 . . . . . 6 ALA N . 52882 2 12 . 2 . 2 27 27 ILE H H 1 9.405 0.000 . 1 . . . . . 7 ILE H . 52882 2 13 . 2 . 2 27 27 ILE N N 15 125.031 0.000 . 1 . . . . . 7 ILE N . 52882 2 14 . 2 . 2 28 28 VAL H H 1 9.120 0.001 . 1 . . . . . 8 VAL H . 52882 2 15 . 2 . 2 28 28 VAL CA C 13 55.815 0.000 . 1 . . . . . 8 VAL CA . 52882 2 16 . 2 . 2 28 28 VAL CB C 13 31.368 0.000 . 1 . . . . . 8 VAL CB . 52882 2 17 . 2 . 2 28 28 VAL N N 15 121.438 0.042 . 1 . . . . . 8 VAL N . 52882 2 18 . 2 . 2 29 29 GLN H H 1 9.795 0.005 . 1 . . . . . 9 GLN H . 52882 2 19 . 2 . 2 29 29 GLN C C 13 176.809 0.000 . 1 . . . . . 9 GLN C . 52882 2 20 . 2 . 2 29 29 GLN CA C 13 53.093 0.010 . 1 . . . . . 9 GLN CA . 52882 2 21 . 2 . 2 29 29 GLN CB C 13 25.334 0.000 . 1 . . . . . 9 GLN CB . 52882 2 22 . 2 . 2 29 29 GLN N N 15 120.596 0.012 . 1 . . . . . 9 GLN N . 52882 2 23 . 2 . 2 30 30 ASP H H 1 8.781 0.003 . 1 . . . . . 10 ASP H . 52882 2 24 . 2 . 2 30 30 ASP CA C 13 55.124 0.000 . 1 . . . . . 10 ASP CA . 52882 2 25 . 2 . 2 30 30 ASP CB C 13 37.252 0.000 . 1 . . . . . 10 ASP CB . 52882 2 26 . 2 . 2 30 30 ASP N N 15 123.517 0.038 . 1 . . . . . 10 ASP N . 52882 2 27 . 2 . 2 31 31 GLN H H 1 9.164 0.007 . 1 . . . . . 11 GLN H . 52882 2 28 . 2 . 2 31 31 GLN C C 13 173.963 0.000 . 1 . . . . . 11 GLN C . 52882 2 29 . 2 . 2 31 31 GLN CA C 13 55.503 0.000 . 1 . . . . . 11 GLN CA . 52882 2 30 . 2 . 2 31 31 GLN CB C 13 24.684 0.000 . 1 . . . . . 11 GLN CB . 52882 2 31 . 2 . 2 31 31 GLN N N 15 117.021 0.010 . 1 . . . . . 11 GLN N . 52882 2 32 . 2 . 2 32 32 ASP H H 1 7.630 0.006 . 1 . . . . . 12 ASP H . 52882 2 33 . 2 . 2 32 32 ASP C C 13 174.414 0.000 . 1 . . . . . 12 ASP C . 52882 2 34 . 2 . 2 32 32 ASP CA C 13 51.819 0.000 . 1 . . . . . 12 ASP CA . 52882 2 35 . 2 . 2 32 32 ASP CB C 13 39.936 0.000 . 1 . . . . . 12 ASP CB . 52882 2 36 . 2 . 2 32 32 ASP N N 15 117.979 0.038 . 1 . . . . . 12 ASP N . 52882 2 37 . 2 . 2 33 33 SER H H 1 7.822 0.000 . 1 . . . . . 13 SER H . 52882 2 38 . 2 . 2 33 33 SER N N 15 114.894 0.166 . 1 . . . . . 13 SER N . 52882 2 39 . 2 . 2 34 34 GLN C C 13 175.625 0.000 . 1 . . . . . 14 GLN C . 52882 2 40 . 2 . 2 35 35 GLU H H 1 8.428 0.001 . 1 . . . . . 15 GLU H . 52882 2 41 . 2 . 2 35 35 GLU C C 13 177.237 0.000 . 1 . . . . . 15 GLU C . 52882 2 42 . 2 . 2 35 35 GLU CA C 13 55.882 0.000 . 1 . . . . . 15 GLU CA . 52882 2 43 . 2 . 2 35 35 GLU CB C 13 25.216 0.000 . 1 . . . . . 15 GLU CB . 52882 2 44 . 2 . 2 35 35 GLU N N 15 120.308 0.040 . 1 . . . . . 15 GLU N . 52882 2 45 . 2 . 2 36 36 LEU H H 1 8.056 0.007 . 1 . . . . . 16 LEU H . 52882 2 46 . 2 . 2 36 36 LEU C C 13 175.628 0.026 . 1 . . . . . 16 LEU C . 52882 2 47 . 2 . 2 36 36 LEU CA C 13 55.189 0.000 . 1 . . . . . 16 LEU CA . 52882 2 48 . 2 . 2 36 36 LEU CB C 13 35.870 0.047 . 1 . . . . . 16 LEU CB . 52882 2 49 . 2 . 2 36 36 LEU N N 15 117.451 0.008 . 1 . . . . . 16 LEU N . 52882 2 50 . 2 . 2 37 37 ALA H H 1 8.392 0.010 . 1 . . . . . 17 ALA H . 52882 2 51 . 2 . 2 37 37 ALA C C 13 178.589 0.054 . 1 . . . . . 17 ALA C . 52882 2 52 . 2 . 2 37 37 ALA CA C 13 53.141 0.000 . 1 . . . . . 17 ALA CA . 52882 2 53 . 2 . 2 37 37 ALA CB C 13 14.506 0.052 . 1 . . . . . 17 ALA CB . 52882 2 54 . 2 . 2 37 37 ALA N N 15 120.487 0.051 . 1 . . . . . 17 ALA N . 52882 2 55 . 2 . 2 38 38 ASP H H 1 8.305 0.004 . 1 . . . . . 18 ASP H . 52882 2 56 . 2 . 2 38 38 ASP C C 13 177.252 0.000 . 1 . . . . . 18 ASP C . 52882 2 57 . 2 . 2 38 38 ASP CA C 13 54.364 0.000 . 1 . . . . . 18 ASP CA . 52882 2 58 . 2 . 2 38 38 ASP CB C 13 37.497 0.000 . 1 . . . . . 18 ASP CB . 52882 2 59 . 2 . 2 38 38 ASP N N 15 117.807 0.048 . 1 . . . . . 18 ASP N . 52882 2 60 . 2 . 2 39 39 GLN H H 1 8.538 0.000 . 1 . . . . . 19 GLN H . 52882 2 61 . 2 . 2 39 39 GLN C C 13 178.113 0.000 . 1 . . . . . 19 GLN C . 52882 2 62 . 2 . 2 39 39 GLN CA C 13 55.025 0.000 . 1 . . . . . 19 GLN CA . 52882 2 63 . 2 . 2 39 39 GLN CB C 13 24.912 0.000 . 1 . . . . . 19 GLN CB . 52882 2 64 . 2 . 2 39 39 GLN N N 15 119.185 0.026 . 1 . . . . . 19 GLN N . 52882 2 65 . 2 . 2 40 40 LEU H H 1 9.025 0.004 . 1 . . . . . 20 LEU H . 52882 2 66 . 2 . 2 40 40 LEU C C 13 177.009 0.000 . 1 . . . . . 20 LEU C . 52882 2 67 . 2 . 2 40 40 LEU CA C 13 55.921 0.048 . 1 . . . . . 20 LEU CA . 52882 2 68 . 2 . 2 40 40 LEU CB C 13 36.179 0.025 . 1 . . . . . 20 LEU CB . 52882 2 69 . 2 . 2 40 40 LEU N N 15 121.488 0.015 . 1 . . . . . 20 LEU N . 52882 2 70 . 2 . 2 41 41 VAL H H 1 7.676 0.004 . 1 . . . . . 21 VAL H . 52882 2 71 . 2 . 2 41 41 VAL CA C 13 63.734 0.000 . 1 . . . . . 21 VAL CA . 52882 2 72 . 2 . 2 41 41 VAL CB C 13 28.246 0.000 . 1 . . . . . 21 VAL CB . 52882 2 73 . 2 . 2 41 41 VAL N N 15 119.044 0.039 . 1 . . . . . 21 VAL N . 52882 2 74 . 2 . 2 42 42 LYS H H 1 8.157 0.004 . 1 . . . . . 22 LYS H . 52882 2 75 . 2 . 2 42 42 LYS C C 13 174.975 0.000 . 1 . . . . . 22 LYS C . 52882 2 76 . 2 . 2 42 42 LYS CA C 13 56.240 0.000 . 1 . . . . . 22 LYS CA . 52882 2 77 . 2 . 2 42 42 LYS CB C 13 28.868 0.000 . 1 . . . . . 22 LYS CB . 52882 2 78 . 2 . 2 42 42 LYS N N 15 121.126 0.141 . 1 . . . . . 22 LYS N . 52882 2 79 . 2 . 2 43 43 ASN H H 1 7.423 0.008 . 1 . . . . . 23 ASN H . 52882 2 80 . 2 . 2 43 43 ASN C C 13 169.849 0.000 . 1 . . . . . 23 ASN C . 52882 2 81 . 2 . 2 43 43 ASN CA C 13 50.575 0.009 . 1 . . . . . 23 ASN CA . 52882 2 82 . 2 . 2 43 43 ASN CB C 13 36.736 0.067 . 1 . . . . . 23 ASN CB . 52882 2 83 . 2 . 2 43 43 ASN N N 15 114.070 0.039 . 1 . . . . . 23 ASN N . 52882 2 84 . 2 . 2 44 44 ASN H H 1 8.006 0.002 . 1 . . . . . 24 ASN H . 52882 2 85 . 2 . 2 44 44 ASN C C 13 171.575 0.000 . 1 . . . . . 24 ASN C . 52882 2 86 . 2 . 2 44 44 ASN CA C 13 51.701 0.149 . 1 . . . . . 24 ASN CA . 52882 2 87 . 2 . 2 44 44 ASN CB C 13 33.223 0.065 . 1 . . . . . 24 ASN CB . 52882 2 88 . 2 . 2 44 44 ASN N N 15 112.699 0.021 . 1 . . . . . 24 ASN N . 52882 2 89 . 2 . 2 45 45 PHE H H 1 8.376 0.003 . 1 . . . . . 25 PHE H . 52882 2 90 . 2 . 2 45 45 PHE C C 13 173.301 0.000 . 1 . . . . . 25 PHE C . 52882 2 91 . 2 . 2 45 45 PHE CA C 13 54.580 0.023 . 1 . . . . . 25 PHE CA . 52882 2 92 . 2 . 2 45 45 PHE CB C 13 37.716 0.033 . 1 . . . . . 25 PHE CB . 52882 2 93 . 2 . 2 45 45 PHE N N 15 116.697 0.058 . 1 . . . . . 25 PHE N . 52882 2 94 . 2 . 2 46 46 ARG H H 1 8.955 0.003 . 1 . . . . . 26 ARG H . 52882 2 95 . 2 . 2 46 46 ARG C C 13 172.003 0.000 . 1 . . . . . 26 ARG C . 52882 2 96 . 2 . 2 46 46 ARG CA C 13 52.183 0.034 . 1 . . . . . 26 ARG CA . 52882 2 97 . 2 . 2 46 46 ARG CB C 13 26.223 0.011 . 1 . . . . . 26 ARG CB . 52882 2 98 . 2 . 2 46 46 ARG N N 15 123.955 0.037 . 1 . . . . . 26 ARG N . 52882 2 99 . 2 . 2 47 47 ALA H H 1 9.030 0.008 . 1 . . . . . 27 ALA H . 52882 2 100 . 2 . 2 47 47 ALA C C 13 174.479 0.000 . 1 . . . . . 27 ALA C . 52882 2 101 . 2 . 2 47 47 ALA CA C 13 47.547 0.067 . 1 . . . . . 27 ALA CA . 52882 2 102 . 2 . 2 47 47 ALA CB C 13 19.873 0.000 . 1 . . . . . 27 ALA CB . 52882 2 103 . 2 . 2 47 47 ALA N N 15 128.797 0.054 . 1 . . . . . 27 ALA N . 52882 2 104 . 2 . 2 48 48 THR H H 1 9.107 0.005 . 1 . . . . . 28 THR H . 52882 2 105 . 2 . 2 48 48 THR C C 13 170.092 0.000 . 1 . . . . . 28 THR C . 52882 2 106 . 2 . 2 48 48 THR CA C 13 59.262 0.080 . 1 . . . . . 28 THR CA . 52882 2 107 . 2 . 2 48 48 THR CB C 13 68.010 0.000 . 1 . . . . . 28 THR CB . 52882 2 108 . 2 . 2 48 48 THR N N 15 119.241 0.050 . 1 . . . . . 28 THR N . 52882 2 109 . 2 . 2 49 49 LYS H H 1 8.735 0.008 . 1 . . . . . 29 LYS H . 52882 2 110 . 2 . 2 49 49 LYS C C 13 173.045 0.000 . 1 . . . . . 29 LYS C . 52882 2 111 . 2 . 2 49 49 LYS CA C 13 52.383 0.000 . 1 . . . . . 29 LYS CA . 52882 2 112 . 2 . 2 49 49 LYS CB C 13 30.002 0.038 . 1 . . . . . 29 LYS CB . 52882 2 113 . 2 . 2 49 49 LYS N N 15 127.659 0.042 . 1 . . . . . 29 LYS N . 52882 2 114 . 2 . 2 50 50 LEU H H 1 8.879 0.003 . 1 . . . . . 30 LEU H . 52882 2 115 . 2 . 2 50 50 LEU CA C 13 51.301 0.000 . 1 . . . . . 30 LEU CA . 52882 2 116 . 2 . 2 50 50 LEU CB C 13 38.936 0.000 . 1 . . . . . 30 LEU CB . 52882 2 117 . 2 . 2 50 50 LEU N N 15 126.109 0.027 . 1 . . . . . 30 LEU N . 52882 2 118 . 2 . 2 51 51 ALA H H 1 8.099 0.008 . 1 . . . . . 31 ALA H . 52882 2 119 . 2 . 2 51 51 ALA C C 13 174.833 0.000 . 1 . . . . . 31 ALA C . 52882 2 120 . 2 . 2 51 51 ALA CA C 13 49.258 0.000 . 1 . . . . . 31 ALA CA . 52882 2 121 . 2 . 2 51 51 ALA CB C 13 16.350 0.000 . 1 . . . . . 31 ALA CB . 52882 2 122 . 2 . 2 51 51 ALA N N 15 123.200 0.049 . 1 . . . . . 31 ALA N . 52882 2 123 . 2 . 2 52 52 THR H H 1 8.418 0.004 . 1 . . . . . 32 THR H . 52882 2 124 . 2 . 2 52 52 THR C C 13 172.440 0.000 . 1 . . . . . 32 THR C . 52882 2 125 . 2 . 2 52 52 THR CA C 13 58.021 0.000 . 1 . . . . . 32 THR CA . 52882 2 126 . 2 . 2 52 52 THR CB C 13 67.370 0.076 . 1 . . . . . 32 THR CB . 52882 2 127 . 2 . 2 52 52 THR N N 15 115.651 0.084 . 1 . . . . . 32 THR N . 52882 2 128 . 2 . 2 53 53 THR H H 1 8.501 0.002 . 1 . . . . . 33 THR H . 52882 2 129 . 2 . 2 53 53 THR C C 13 172.766 0.000 . 1 . . . . . 33 THR C . 52882 2 130 . 2 . 2 53 53 THR CA C 13 58.526 0.000 . 1 . . . . . 33 THR CA . 52882 2 131 . 2 . 2 53 53 THR CB C 13 67.124 0.022 . 1 . . . . . 33 THR CB . 52882 2 132 . 2 . 2 53 53 THR N N 15 115.174 0.065 . 1 . . . . . 33 THR N . 52882 2 133 . 2 . 2 54 54 GLY H H 1 8.611 0.010 . 1 . . . . . 34 GLY H . 52882 2 134 . 2 . 2 54 54 GLY C C 13 172.074 0.000 . 1 . . . . . 34 GLY C . 52882 2 135 . 2 . 2 54 54 GLY CA C 13 42.172 0.000 . 1 . . . . . 34 GLY CA . 52882 2 136 . 2 . 2 54 54 GLY N N 15 111.056 0.152 . 1 . . . . . 34 GLY N . 52882 2 137 . 2 . 2 56 56 PHE H H 1 8.363 0.000 . 1 . . . . . 36 PHE H . 52882 2 138 . 2 . 2 56 56 PHE CA C 13 55.695 0.045 . 1 . . . . . 36 PHE CA . 52882 2 139 . 2 . 2 56 56 PHE CB C 13 35.824 0.000 . 1 . . . . . 36 PHE CB . 52882 2 140 . 2 . 2 56 56 PHE N N 15 120.424 0.000 . 1 . . . . . 36 PHE N . 52882 2 141 . 2 . 2 57 57 LEU H H 1 8.379 0.005 . 1 . . . . . 37 LEU H . 52882 2 142 . 2 . 2 57 57 LEU C C 13 174.908 0.000 . 1 . . . . . 37 LEU C . 52882 2 143 . 2 . 2 57 57 LEU CA C 13 52.588 0.008 . 1 . . . . . 37 LEU CA . 52882 2 144 . 2 . 2 57 57 LEU CB C 13 37.885 0.002 . 1 . . . . . 37 LEU CB . 52882 2 145 . 2 . 2 57 57 LEU N N 15 120.580 0.065 . 1 . . . . . 37 LEU N . 52882 2 146 . 2 . 2 58 58 ARG H H 1 8.045 0.009 . 1 . . . . . 38 ARG H . 52882 2 147 . 2 . 2 58 58 ARG C C 13 173.463 0.008 . 1 . . . . . 38 ARG C . 52882 2 148 . 2 . 2 58 58 ARG CA C 13 53.179 0.064 . 1 . . . . . 38 ARG CA . 52882 2 149 . 2 . 2 58 58 ARG CB C 13 26.827 0.013 . 1 . . . . . 38 ARG CB . 52882 2 150 . 2 . 2 58 58 ARG N N 15 118.587 0.060 . 1 . . . . . 38 ARG N . 52882 2 151 . 2 . 2 59 59 ALA H H 1 8.193 0.002 . 1 . . . . . 39 ALA H . 52882 2 152 . 2 . 2 59 59 ALA C C 13 175.582 0.001 . 1 . . . . . 39 ALA C . 52882 2 153 . 2 . 2 59 59 ALA CA C 13 49.323 0.049 . 1 . . . . . 39 ALA CA . 52882 2 154 . 2 . 2 59 59 ALA CB C 13 16.093 0.024 . 1 . . . . . 39 ALA CB . 52882 2 155 . 2 . 2 59 59 ALA N N 15 123.432 0.050 . 1 . . . . . 39 ALA N . 52882 2 156 . 2 . 2 60 60 GLY H H 1 8.381 0.003 . 1 . . . . . 40 GLY H . 52882 2 157 . 2 . 2 60 60 GLY C C 13 171.209 0.000 . 1 . . . . . 40 GLY C . 52882 2 158 . 2 . 2 60 60 GLY CA C 13 42.369 0.000 . 1 . . . . . 40 GLY CA . 52882 2 159 . 2 . 2 60 60 GLY N N 15 108.494 0.043 . 1 . . . . . 40 GLY N . 52882 2 160 . 2 . 2 64 64 PHE H H 1 9.778 0.002 . 1 . . . . . 44 PHE H . 52882 2 161 . 2 . 2 64 64 PHE C C 13 172.456 0.000 . 1 . . . . . 44 PHE C . 52882 2 162 . 2 . 2 64 64 PHE CA C 13 53.457 0.072 . 1 . . . . . 44 PHE CA . 52882 2 163 . 2 . 2 64 64 PHE CB C 13 39.021 0.030 . 1 . . . . . 44 PHE CB . 52882 2 164 . 2 . 2 64 64 PHE N N 15 124.180 0.012 . 1 . . . . . 44 PHE N . 52882 2 165 . 2 . 2 65 65 LEU H H 1 8.939 0.005 . 1 . . . . . 45 LEU H . 52882 2 166 . 2 . 2 65 65 LEU CA C 13 50.599 0.000 . 1 . . . . . 45 LEU CA . 52882 2 167 . 2 . 2 65 65 LEU CB C 13 40.600 0.000 . 1 . . . . . 45 LEU CB . 52882 2 168 . 2 . 2 65 65 LEU N N 15 119.121 0.025 . 1 . . . . . 45 LEU N . 52882 2 169 . 2 . 2 66 66 CYS H H 1 9.176 0.003 . 1 . . . . . 46 CYS H . 52882 2 170 . 2 . 2 66 66 CYS C C 13 171.093 0.000 . 1 . . . . . 46 CYS C . 52882 2 171 . 2 . 2 66 66 CYS CA C 13 55.679 0.096 . 1 . . . . . 46 CYS CA . 52882 2 172 . 2 . 2 66 66 CYS CB C 13 26.509 0.207 . 1 . . . . . 46 CYS CB . 52882 2 173 . 2 . 2 66 66 CYS N N 15 123.792 0.014 . 1 . . . . . 46 CYS N . 52882 2 174 . 2 . 2 67 67 GLY H H 1 9.250 0.004 . 1 . . . . . 47 GLY H . 52882 2 175 . 2 . 2 67 67 GLY C C 13 170.917 0.000 . 1 . . . . . 47 GLY C . 52882 2 176 . 2 . 2 67 67 GLY CA C 13 42.374 0.003 . 1 . . . . . 47 GLY CA . 52882 2 177 . 2 . 2 67 67 GLY N N 15 117.634 0.070 . 1 . . . . . 47 GLY N . 52882 2 178 . 2 . 2 68 68 VAL H H 1 9.096 0.001 . 1 . . . . . 48 VAL H . 52882 2 179 . 2 . 2 68 68 VAL C C 13 171.600 0.000 . 1 . . . . . 48 VAL C . 52882 2 180 . 2 . 2 68 68 VAL CA C 13 56.090 0.044 . 1 . . . . . 48 VAL CA . 52882 2 181 . 2 . 2 68 68 VAL CB C 13 32.596 0.086 . 1 . . . . . 48 VAL CB . 52882 2 182 . 2 . 2 68 68 VAL N N 15 121.773 0.037 . 1 . . . . . 48 VAL N . 52882 2 183 . 2 . 2 69 69 ASN H H 1 8.477 0.001 . 1 . . . . . 49 ASN H . 52882 2 184 . 2 . 2 69 69 ASN C C 13 175.249 0.000 . 1 . . . . . 49 ASN C . 52882 2 185 . 2 . 2 69 69 ASN CA C 13 51.475 0.037 . 1 . . . . . 49 ASN CA . 52882 2 186 . 2 . 2 69 69 ASN CB C 13 36.237 0.000 . 1 . . . . . 49 ASN CB . 52882 2 187 . 2 . 2 69 69 ASN N N 15 122.749 0.061 . 1 . . . . . 49 ASN N . 52882 2 188 . 2 . 2 70 70 ASP H H 1 8.740 0.001 . 1 . . . . . 50 ASP H . 52882 2 189 . 2 . 2 70 70 ASP C C 13 175.192 0.000 . 1 . . . . . 50 ASP C . 52882 2 190 . 2 . 2 70 70 ASP CA C 13 54.193 0.036 . 1 . . . . . 50 ASP CA . 52882 2 191 . 2 . 2 70 70 ASP CB C 13 36.595 0.000 . 1 . . . . . 50 ASP CB . 52882 2 192 . 2 . 2 70 70 ASP N N 15 122.155 0.016 . 1 . . . . . 50 ASP N . 52882 2 193 . 2 . 2 71 71 ASP H H 1 8.501 0.003 . 1 . . . . . 51 ASP H . 52882 2 194 . 2 . 2 71 71 ASP C C 13 174.983 0.000 . 1 . . . . . 51 ASP C . 52882 2 195 . 2 . 2 71 71 ASP CA C 13 51.990 0.000 . 1 . . . . . 51 ASP CA . 52882 2 196 . 2 . 2 71 71 ASP CB C 13 36.641 0.000 . 1 . . . . . 51 ASP CB . 52882 2 197 . 2 . 2 71 71 ASP N N 15 117.304 0.074 . 1 . . . . . 51 ASP N . 52882 2 198 . 2 . 2 72 72 ARG H H 1 8.390 0.001 . 1 . . . . . 52 ARG H . 52882 2 199 . 2 . 2 72 72 ARG C C 13 173.949 0.000 . 1 . . . . . 52 ARG C . 52882 2 200 . 2 . 2 72 72 ARG CA C 13 53.537 0.000 . 1 . . . . . 52 ARG CA . 52882 2 201 . 2 . 2 72 72 ARG CB C 13 28.121 0.000 . 1 . . . . . 52 ARG CB . 52882 2 202 . 2 . 2 72 72 ARG N N 15 117.354 0.049 . 1 . . . . . 52 ARG N . 52882 2 203 . 2 . 2 73 73 VAL H H 1 7.337 0.001 . 1 . . . . . 53 VAL H . 52882 2 204 . 2 . 2 73 73 VAL C C 13 174.923 0.000 . 1 . . . . . 53 VAL C . 52882 2 205 . 2 . 2 73 73 VAL CA C 13 63.830 0.033 . 1 . . . . . 53 VAL CA . 52882 2 206 . 2 . 2 73 73 VAL CB C 13 28.107 0.025 . 1 . . . . . 53 VAL CB . 52882 2 207 . 2 . 2 73 73 VAL N N 15 121.917 0.013 . 1 . . . . . 53 VAL N . 52882 2 208 . 2 . 2 74 74 ASP H H 1 8.540 0.002 . 1 . . . . . 54 ASP H . 52882 2 209 . 2 . 2 74 74 ASP C C 13 177.004 0.000 . 1 . . . . . 54 ASP C . 52882 2 210 . 2 . 2 74 74 ASP CA C 13 54.981 0.000 . 1 . . . . . 54 ASP CA . 52882 2 211 . 2 . 2 74 74 ASP CB C 13 36.064 0.029 . 1 . . . . . 54 ASP CB . 52882 2 212 . 2 . 2 74 74 ASP N N 15 118.283 0.097 . 1 . . . . . 54 ASP N . 52882 2 213 . 2 . 2 75 75 GLU H H 1 7.736 0.002 . 1 . . . . . 55 GLU H . 52882 2 214 . 2 . 2 75 75 GLU CA C 13 56.204 0.000 . 1 . . . . . 55 GLU CA . 52882 2 215 . 2 . 2 75 75 GLU CB C 13 26.320 0.000 . 1 . . . . . 55 GLU CB . 52882 2 216 . 2 . 2 75 75 GLU N N 15 120.604 0.040 . 1 . . . . . 55 GLU N . 52882 2 217 . 2 . 2 77 77 LEU CA C 13 55.111 0.000 . 1 . . . . . 57 LEU CA . 52882 2 218 . 2 . 2 77 77 LEU CB C 13 36.615 0.000 . 1 . . . . . 57 LEU CB . 52882 2 219 . 2 . 2 78 78 SER H H 1 7.697 0.003 . 1 . . . . . 58 SER H . 52882 2 220 . 2 . 2 78 78 SER C C 13 174.719 0.000 . 1 . . . . . 58 SER C . 52882 2 221 . 2 . 2 78 78 SER CA C 13 58.095 0.000 . 1 . . . . . 58 SER CA . 52882 2 222 . 2 . 2 78 78 SER CB C 13 59.348 0.006 . 1 . . . . . 58 SER CB . 52882 2 223 . 2 . 2 78 78 SER N N 15 113.416 0.019 . 1 . . . . . 58 SER N . 52882 2 224 . 2 . 2 79 79 VAL H H 1 7.586 0.002 . 1 . . . . . 59 VAL H . 52882 2 225 . 2 . 2 79 79 VAL CA C 13 63.022 0.000 . 1 . . . . . 59 VAL CA . 52882 2 226 . 2 . 2 79 79 VAL CB C 13 28.063 0.000 . 1 . . . . . 59 VAL CB . 52882 2 227 . 2 . 2 79 79 VAL N N 15 121.772 0.012 . 1 . . . . . 59 VAL N . 52882 2 228 . 2 . 2 80 80 ILE H H 1 8.127 0.001 . 1 . . . . . 60 ILE H . 52882 2 229 . 2 . 2 80 80 ILE C C 13 175.045 0.000 . 1 . . . . . 60 ILE C . 52882 2 230 . 2 . 2 80 80 ILE CA C 13 62.782 0.053 . 1 . . . . . 60 ILE CA . 52882 2 231 . 2 . 2 80 80 ILE CB C 13 34.150 0.000 . 1 . . . . . 60 ILE CB . 52882 2 232 . 2 . 2 80 80 ILE N N 15 120.815 0.046 . 1 . . . . . 60 ILE N . 52882 2 233 . 2 . 2 81 81 ASN H H 1 8.262 0.001 . 1 . . . . . 61 ASN H . 52882 2 234 . 2 . 2 81 81 ASN CA C 13 53.400 0.000 . 1 . . . . . 61 ASN CA . 52882 2 235 . 2 . 2 81 81 ASN CB C 13 34.931 0.000 . 1 . . . . . 61 ASN CB . 52882 2 236 . 2 . 2 81 81 ASN N N 15 118.285 0.016 . 1 . . . . . 61 ASN N . 52882 2 237 . 2 . 2 82 82 GLN H H 1 8.251 0.003 . 1 . . . . . 62 GLN H . 52882 2 238 . 2 . 2 82 82 GLN C C 13 175.432 0.000 . 1 . . . . . 62 GLN C . 52882 2 239 . 2 . 2 82 82 GLN CA C 13 55.737 0.000 . 1 . . . . . 62 GLN CA . 52882 2 240 . 2 . 2 82 82 GLN CB C 13 25.310 0.000 . 1 . . . . . 62 GLN CB . 52882 2 241 . 2 . 2 82 82 GLN N N 15 116.510 0.029 . 1 . . . . . 62 GLN N . 52882 2 242 . 2 . 2 83 83 THR H H 1 7.502 0.004 . 1 . . . . . 63 THR H . 52882 2 243 . 2 . 2 83 83 THR C C 13 173.490 0.000 . 1 . . . . . 63 THR C . 52882 2 244 . 2 . 2 83 83 THR CA C 13 62.327 0.000 . 1 . . . . . 63 THR CA . 52882 2 245 . 2 . 2 83 83 THR CB C 13 66.651 0.000 . 1 . . . . . 63 THR CB . 52882 2 246 . 2 . 2 83 83 THR N N 15 110.595 0.045 . 1 . . . . . 63 THR N . 52882 2 247 . 2 . 2 84 84 CYS H H 1 8.148 0.001 . 1 . . . . . 64 CYS H . 52882 2 248 . 2 . 2 84 84 CYS C C 13 172.852 0.000 . 1 . . . . . 64 CYS C . 52882 2 249 . 2 . 2 84 84 CYS CA C 13 56.305 0.065 . 1 . . . . . 64 CYS CA . 52882 2 250 . 2 . 2 84 84 CYS CB C 13 27.105 0.132 . 1 . . . . . 64 CYS CB . 52882 2 251 . 2 . 2 84 84 CYS N N 15 114.951 0.080 . 1 . . . . . 64 CYS N . 52882 2 252 . 2 . 2 85 85 GLY H H 1 7.914 0.005 . 1 . . . . . 65 GLY H . 52882 2 253 . 2 . 2 85 85 GLY C C 13 171.274 0.028 . 1 . . . . . 65 GLY C . 52882 2 254 . 2 . 2 85 85 GLY CA C 13 42.107 0.005 . 1 . . . . . 65 GLY CA . 52882 2 255 . 2 . 2 85 85 GLY N N 15 107.413 0.050 . 1 . . . . . 65 GLY N . 52882 2 256 . 2 . 2 86 86 ASN H H 1 8.981 0.002 . 1 . . . . . 66 ASN H . 52882 2 257 . 2 . 2 86 86 ASN C C 13 173.304 0.003 . 1 . . . . . 66 ASN C . 52882 2 258 . 2 . 2 86 86 ASN CA C 13 50.964 0.017 . 1 . . . . . 66 ASN CA . 52882 2 259 . 2 . 2 86 86 ASN CB C 13 35.989 0.022 . 1 . . . . . 66 ASN CB . 52882 2 260 . 2 . 2 86 86 ASN N N 15 119.503 0.052 . 1 . . . . . 66 ASN N . 52882 2 261 . 2 . 2 87 87 ARG H H 1 8.528 0.002 . 1 . . . . . 67 ARG H . 52882 2 262 . 2 . 2 87 87 ARG CA C 13 52.875 0.000 . 1 . . . . . 67 ARG CA . 52882 2 263 . 2 . 2 87 87 ARG CB C 13 27.376 0.000 . 1 . . . . . 67 ARG CB . 52882 2 264 . 2 . 2 87 87 ARG N N 15 122.502 0.143 . 1 . . . . . 67 ARG N . 52882 2 265 . 2 . 2 89 89 GLN C C 13 175.473 0.025 . 1 . . . . . 69 GLN C . 52882 2 266 . 2 . 2 89 89 GLN CA C 13 56.396 0.000 . 1 . . . . . 69 GLN CA . 52882 2 267 . 2 . 2 89 89 GLN CB C 13 24.469 0.000 . 1 . . . . . 69 GLN CB . 52882 2 268 . 2 . 2 90 90 LEU H H 1 8.350 0.001 . 1 . . . . . 70 LEU H . 52882 2 269 . 2 . 2 90 90 LEU C C 13 175.103 0.003 . 1 . . . . . 70 LEU C . 52882 2 270 . 2 . 2 90 90 LEU CA C 13 52.276 0.112 . 1 . . . . . 70 LEU CA . 52882 2 271 . 2 . 2 90 90 LEU CB C 13 38.618 0.002 . 1 . . . . . 70 LEU CB . 52882 2 272 . 2 . 2 90 90 LEU N N 15 122.127 0.010 . 1 . . . . . 70 LEU N . 52882 2 273 . 2 . 2 91 91 VAL H H 1 8.225 0.002 . 1 . . . . . 71 VAL H . 52882 2 274 . 2 . 2 91 91 VAL C C 13 173.785 0.008 . 1 . . . . . 71 VAL C . 52882 2 275 . 2 . 2 91 91 VAL CA C 13 58.790 0.013 . 1 . . . . . 71 VAL CA . 52882 2 276 . 2 . 2 91 91 VAL CB C 13 29.462 0.065 . 1 . . . . . 71 VAL CB . 52882 2 277 . 2 . 2 91 91 VAL N N 15 121.643 0.189 . 1 . . . . . 71 VAL N . 52882 2 278 . 2 . 2 92 92 SER H H 1 8.403 0.002 . 1 . . . . . 72 SER H . 52882 2 279 . 2 . 2 92 92 SER C C 13 170.580 0.000 . 1 . . . . . 72 SER C . 52882 2 280 . 2 . 2 92 92 SER CA C 13 53.160 0.000 . 1 . . . . . 72 SER CA . 52882 2 281 . 2 . 2 92 92 SER CB C 13 60.113 0.000 . 1 . . . . . 72 SER CB . 52882 2 282 . 2 . 2 92 92 SER N N 15 121.032 0.023 . 1 . . . . . 72 SER N . 52882 2 283 . 2 . 2 93 93 PRO C C 13 174.606 0.000 . 1 . . . . . 73 PRO C . 52882 2 284 . 2 . 2 93 93 PRO CA C 13 60.084 0.016 . 1 . . . . . 73 PRO CA . 52882 2 285 . 2 . 2 93 93 PRO CB C 13 28.517 0.000 . 1 . . . . . 73 PRO CB . 52882 2 286 . 2 . 2 94 94 ILE H H 1 8.149 0.003 . 1 . . . . . 74 ILE H . 52882 2 287 . 2 . 2 94 94 ILE C C 13 174.172 0.000 . 1 . . . . . 74 ILE C . 52882 2 288 . 2 . 2 94 94 ILE CA C 13 57.981 0.004 . 1 . . . . . 74 ILE CA . 52882 2 289 . 2 . 2 94 94 ILE CB C 13 35.081 0.000 . 1 . . . . . 74 ILE CB . 52882 2 290 . 2 . 2 94 94 ILE N N 15 120.179 0.055 . 1 . . . . . 74 ILE N . 52882 2 291 . 2 . 2 95 95 THR H H 1 8.180 0.003 . 1 . . . . . 75 THR H . 52882 2 292 . 2 . 2 95 95 THR CA C 13 56.617 0.000 . 1 . . . . . 75 THR CA . 52882 2 293 . 2 . 2 95 95 THR CB C 13 66.639 0.000 . 1 . . . . . 75 THR CB . 52882 2 294 . 2 . 2 95 95 THR N N 15 120.368 0.059 . 1 . . . . . 75 THR N . 52882 2 295 . 2 . 2 96 96 PRO CA C 13 60.195 0.000 . 1 . . . . . 76 PRO CA . 52882 2 296 . 2 . 2 97 97 MET H H 1 8.469 0.003 . 1 . . . . . 77 MET H . 52882 2 297 . 2 . 2 97 97 MET C C 13 174.847 0.010 . 1 . . . . . 77 MET C . 52882 2 298 . 2 . 2 97 97 MET CA C 13 52.707 0.045 . 1 . . . . . 77 MET CA . 52882 2 299 . 2 . 2 97 97 MET CB C 13 29.281 0.106 . 1 . . . . . 77 MET CB . 52882 2 300 . 2 . 2 97 97 MET N N 15 120.329 0.046 . 1 . . . . . 77 MET N . 52882 2 301 . 2 . 2 98 98 GLY H H 1 8.443 0.003 . 1 . . . . . 78 GLY H . 52882 2 302 . 2 . 2 98 98 GLY C C 13 172.512 0.000 . 1 . . . . . 78 GLY C . 52882 2 303 . 2 . 2 98 98 GLY CA C 13 42.300 0.000 . 1 . . . . . 78 GLY CA . 52882 2 304 . 2 . 2 98 98 GLY N N 15 110.059 0.052 . 1 . . . . . 78 GLY N . 52882 2 305 . 2 . 2 99 99 GLY H H 1 8.287 0.003 . 1 . . . . . 79 GLY H . 52882 2 306 . 2 . 2 99 99 GLY C C 13 172.111 0.008 . 1 . . . . . 79 GLY C . 52882 2 307 . 2 . 2 99 99 GLY CA C 13 42.105 0.011 . 1 . . . . . 79 GLY CA . 52882 2 308 . 2 . 2 99 99 GLY N N 15 108.620 0.031 . 1 . . . . . 79 GLY N . 52882 2 309 . 2 . 2 100 100 SER H H 1 8.268 0.005 . 1 . . . . . 80 SER H . 52882 2 310 . 2 . 2 100 100 SER C C 13 172.585 0.019 . 1 . . . . . 80 SER C . 52882 2 311 . 2 . 2 100 100 SER CA C 13 55.242 0.065 . 1 . . . . . 80 SER CA . 52882 2 312 . 2 . 2 100 100 SER CB C 13 60.771 0.014 . 1 . . . . . 80 SER CB . 52882 2 313 . 2 . 2 100 100 SER N N 15 115.257 0.036 . 1 . . . . . 80 SER N . 52882 2 314 . 2 . 2 101 101 ALA H H 1 8.482 0.002 . 1 . . . . . 81 ALA H . 52882 2 315 . 2 . 2 101 101 ALA C C 13 175.603 0.001 . 1 . . . . . 81 ALA C . 52882 2 316 . 2 . 2 101 101 ALA CA C 13 49.957 0.040 . 1 . . . . . 81 ALA CA . 52882 2 317 . 2 . 2 101 101 ALA CB C 13 15.679 0.004 . 1 . . . . . 81 ALA CB . 52882 2 318 . 2 . 2 101 101 ALA N N 15 125.534 0.023 . 1 . . . . . 81 ALA N . 52882 2 319 . 2 . 2 102 102 ASP H H 1 8.206 0.005 . 1 . . . . . 82 ASP H . 52882 2 320 . 2 . 2 102 102 ASP C C 13 174.151 0.009 . 1 . . . . . 82 ASP C . 52882 2 321 . 2 . 2 102 102 ASP CA C 13 51.591 0.037 . 1 . . . . . 82 ASP CA . 52882 2 322 . 2 . 2 102 102 ASP CB C 13 37.857 0.007 . 1 . . . . . 82 ASP CB . 52882 2 323 . 2 . 2 102 102 ASP N N 15 118.307 0.132 . 1 . . . . . 82 ASP N . 52882 2 324 . 2 . 2 103 103 SER H H 1 8.032 0.001 . 1 . . . . . 83 SER H . 52882 2 325 . 2 . 2 103 103 SER C C 13 171.764 0.006 . 1 . . . . . 83 SER C . 52882 2 326 . 2 . 2 103 103 SER CA C 13 55.393 0.061 . 1 . . . . . 83 SER CA . 52882 2 327 . 2 . 2 103 103 SER CB C 13 60.630 0.009 . 1 . . . . . 83 SER CB . 52882 2 328 . 2 . 2 103 103 SER N N 15 114.943 0.020 . 1 . . . . . 83 SER N . 52882 2 329 . 2 . 2 104 104 TYR H H 1 8.097 0.009 . 1 . . . . . 84 TYR H . 52882 2 330 . 2 . 2 104 104 TYR C C 13 172.709 0.002 . 1 . . . . . 84 TYR C . 52882 2 331 . 2 . 2 104 104 TYR CA C 13 54.836 0.000 . 1 . . . . . 84 TYR CA . 52882 2 332 . 2 . 2 104 104 TYR CB C 13 35.272 0.000 . 1 . . . . . 84 TYR CB . 52882 2 333 . 2 . 2 104 104 TYR N N 15 122.183 0.061 . 1 . . . . . 84 TYR N . 52882 2 334 . 2 . 2 105 105 ILE H H 1 7.882 0.002 . 1 . . . . . 85 ILE H . 52882 2 335 . 2 . 2 105 105 ILE C C 13 171.821 0.000 . 1 . . . . . 85 ILE C . 52882 2 336 . 2 . 2 105 105 ILE CA C 13 54.896 0.000 . 1 . . . . . 85 ILE CA . 52882 2 337 . 2 . 2 105 105 ILE CB C 13 35.343 0.000 . 1 . . . . . 85 ILE CB . 52882 2 338 . 2 . 2 105 105 ILE N N 15 125.929 0.062 . 1 . . . . . 85 ILE N . 52882 2 339 . 2 . 2 109 109 VAL C C 13 173.866 0.000 . 1 . . . . . 89 VAL C . 52882 2 340 . 2 . 2 109 109 VAL CA C 13 59.140 0.001 . 1 . . . . . 89 VAL CA . 52882 2 341 . 2 . 2 109 109 VAL CB C 13 29.605 0.000 . 1 . . . . . 89 VAL CB . 52882 2 342 . 2 . 2 110 110 GLU H H 1 8.468 0.003 . 1 . . . . . 90 GLU H . 52882 2 343 . 2 . 2 110 110 GLU C C 13 174.193 0.000 . 1 . . . . . 90 GLU C . 52882 2 344 . 2 . 2 110 110 GLU CA C 13 53.497 0.027 . 1 . . . . . 90 GLU CA . 52882 2 345 . 2 . 2 110 110 GLU CB C 13 26.821 0.002 . 1 . . . . . 90 GLU CB . 52882 2 346 . 2 . 2 110 110 GLU N N 15 122.965 0.053 . 1 . . . . . 90 GLU N . 52882 2 347 . 2 . 2 111 111 VAL H H 1 8.158 0.009 . 1 . . . . . 91 VAL H . 52882 2 348 . 2 . 2 111 111 VAL CA C 13 58.732 0.019 . 1 . . . . . 91 VAL CA . 52882 2 349 . 2 . 2 111 111 VAL CB C 13 29.772 0.000 . 1 . . . . . 91 VAL CB . 52882 2 350 . 2 . 2 111 111 VAL N N 15 120.051 0.098 . 1 . . . . . 91 VAL N . 52882 2 351 . 2 . 2 112 112 GLU H H 1 8.405 0.002 . 1 . . . . . 92 GLU H . 52882 2 352 . 2 . 2 112 112 GLU C C 13 173.907 0.000 . 1 . . . . . 92 GLU C . 52882 2 353 . 2 . 2 112 112 GLU CA C 13 53.293 0.015 . 1 . . . . . 92 GLU CA . 52882 2 354 . 2 . 2 112 112 GLU CB C 13 26.885 0.008 . 1 . . . . . 92 GLU CB . 52882 2 355 . 2 . 2 112 112 GLU N N 15 123.809 0.038 . 1 . . . . . 92 GLU N . 52882 2 356 . 2 . 2 113 113 VAL H H 1 8.397 0.007 . 1 . . . . . 93 VAL H . 52882 2 357 . 2 . 2 113 113 VAL C C 13 174.191 0.007 . 1 . . . . . 93 VAL C . 52882 2 358 . 2 . 2 113 113 VAL CA C 13 58.835 0.037 . 1 . . . . . 93 VAL CA . 52882 2 359 . 2 . 2 113 113 VAL CB C 13 29.695 0.014 . 1 . . . . . 93 VAL CB . 52882 2 360 . 2 . 2 113 113 VAL N N 15 120.506 0.048 . 1 . . . . . 93 VAL N . 52882 2 361 . 2 . 2 114 114 GLY H H 1 8.630 0.001 . 1 . . . . . 94 GLY H . 52882 2 362 . 2 . 2 114 114 GLY C C 13 172.098 0.003 . 1 . . . . . 94 GLY C . 52882 2 363 . 2 . 2 114 114 GLY CA C 13 44.364 0.009 . 1 . . . . . 94 GLY CA . 52882 2 364 . 2 . 2 114 114 GLY N N 15 111.336 0.024 . 1 . . . . . 94 GLY N . 52882 2 365 . 2 . 2 115 115 GLY H H 1 8.316 0.001 . 1 . . . . . 95 GLY H . 52882 2 366 . 2 . 2 115 115 GLY C C 13 171.372 0.000 . 1 . . . . . 95 GLY C . 52882 2 367 . 2 . 2 115 115 GLY CA C 13 42.296 0.069 . 1 . . . . . 95 GLY CA . 52882 2 368 . 2 . 2 115 115 GLY N N 15 109.697 0.019 . 1 . . . . . 95 GLY N . 52882 2 369 . 2 . 2 116 116 ALA H H 1 8.341 0.001 . 1 . . . . . 96 ALA H . 52882 2 370 . 2 . 2 116 116 ALA C C 13 173.472 0.000 . 1 . . . . . 96 ALA C . 52882 2 371 . 2 . 2 116 116 ALA CA C 13 48.102 0.025 . 1 . . . . . 96 ALA CA . 52882 2 372 . 2 . 2 116 116 ALA CB C 13 19.543 0.009 . 1 . . . . . 96 ALA CB . 52882 2 373 . 2 . 2 116 116 ALA N N 15 121.472 0.014 . 1 . . . . . 96 ALA N . 52882 2 374 . 2 . 2 117 117 THR H H 1 8.649 0.003 . 1 . . . . . 97 THR H . 52882 2 375 . 2 . 2 117 117 THR C C 13 171.128 0.000 . 1 . . . . . 97 THR C . 52882 2 376 . 2 . 2 117 117 THR CA C 13 58.728 0.000 . 1 . . . . . 97 THR CA . 52882 2 377 . 2 . 2 117 117 THR CB C 13 67.897 0.013 . 1 . . . . . 97 THR CB . 52882 2 378 . 2 . 2 117 117 THR N N 15 117.754 0.022 . 1 . . . . . 97 THR N . 52882 2 379 . 2 . 2 118 118 VAL H H 1 8.807 0.005 . 1 . . . . . 98 VAL H . 52882 2 380 . 2 . 2 118 118 VAL CA C 13 57.586 0.000 . 1 . . . . . 98 VAL CA . 52882 2 381 . 2 . 2 118 118 VAL N N 15 124.278 0.112 . 1 . . . . . 98 VAL N . 52882 2 382 . 2 . 2 119 119 PHE H H 1 9.429 0.000 . 1 . . . . . 99 PHE H . 52882 2 383 . 2 . 2 119 119 PHE N N 15 123.687 0.000 . 1 . . . . . 99 PHE N . 52882 2 384 . 2 . 2 121 121 MET H H 1 9.843 0.000 . 1 . . . . . 101 MET H . 52882 2 385 . 2 . 2 121 121 MET N N 15 127.021 0.000 . 1 . . . . . 101 MET N . 52882 2 386 . 2 . 2 122 122 PRO C C 13 172.011 0.000 . 1 . . . . . 102 PRO C . 52882 2 387 . 2 . 2 122 122 PRO CA C 13 59.785 0.000 . 1 . . . . . 102 PRO CA . 52882 2 388 . 2 . 2 122 122 PRO CB C 13 28.951 0.000 . 1 . . . . . 102 PRO CB . 52882 2 389 . 2 . 2 123 123 VAL H H 1 7.760 0.002 . 1 . . . . . 103 VAL H . 52882 2 390 . 2 . 2 123 123 VAL CA C 13 58.370 0.000 . 1 . . . . . 103 VAL CA . 52882 2 391 . 2 . 2 123 123 VAL CB C 13 31.825 0.000 . 1 . . . . . 103 VAL CB . 52882 2 392 . 2 . 2 123 123 VAL N N 15 115.537 0.018 . 1 . . . . . 103 VAL N . 52882 2 393 . 2 . 2 124 124 ASP H H 1 9.283 0.000 . 1 . . . . . 104 ASP H . 52882 2 394 . 2 . 2 124 124 ASP C C 13 174.480 0.000 . 1 . . . . . 104 ASP C . 52882 2 395 . 2 . 2 124 124 ASP N N 15 128.457 0.000 . 1 . . . . . 104 ASP N . 52882 2 396 . 2 . 2 125 125 ALA H H 1 7.945 0.001 . 1 . . . . . 105 ALA H . 52882 2 397 . 2 . 2 125 125 ALA C C 13 170.800 0.000 . 1 . . . . . 105 ALA C . 52882 2 398 . 2 . 2 125 125 ALA CA C 13 48.968 0.049 . 1 . . . . . 105 ALA CA . 52882 2 399 . 2 . 2 125 125 ALA CB C 13 18.976 0.021 . 1 . . . . . 105 ALA CB . 52882 2 400 . 2 . 2 125 125 ALA N N 15 118.069 0.101 . 1 . . . . . 105 ALA N . 52882 2 401 . 2 . 2 126 126 PHE H H 1 8.220 0.004 . 1 . . . . . 106 PHE H . 52882 2 402 . 2 . 2 126 126 PHE C C 13 170.650 0.000 . 1 . . . . . 106 PHE C . 52882 2 403 . 2 . 2 126 126 PHE CA C 13 52.423 0.074 . 1 . . . . . 106 PHE CA . 52882 2 404 . 2 . 2 126 126 PHE CB C 13 39.886 0.000 . 1 . . . . . 106 PHE CB . 52882 2 405 . 2 . 2 126 126 PHE N N 15 122.540 0.048 . 1 . . . . . 106 PHE N . 52882 2 406 . 2 . 2 127 127 HIS H H 1 8.361 0.006 . 1 . . . . . 107 HIS H . 52882 2 407 . 2 . 2 127 127 HIS C C 13 169.864 0.000 . 1 . . . . . 107 HIS C . 52882 2 408 . 2 . 2 127 127 HIS CA C 13 51.301 0.000 . 1 . . . . . 107 HIS CA . 52882 2 409 . 2 . 2 127 127 HIS CB C 13 31.433 0.033 . 1 . . . . . 107 HIS CB . 52882 2 410 . 2 . 2 127 127 HIS N N 15 124.796 0.080 . 1 . . . . . 107 HIS N . 52882 2 411 . 2 . 2 128 128 GLN H H 1 7.918 0.007 . 1 . . . . . 108 GLN H . 52882 2 412 . 2 . 2 128 128 GLN C C 13 171.829 0.000 . 1 . . . . . 108 GLN C . 52882 2 413 . 2 . 2 128 128 GLN CA C 13 51.269 0.013 . 1 . . . . . 108 GLN CA . 52882 2 414 . 2 . 2 128 128 GLN CB C 13 27.738 0.000 . 1 . . . . . 108 GLN CB . 52882 2 415 . 2 . 2 128 128 GLN N N 15 120.579 0.008 . 1 . . . . . 108 GLN N . 52882 2 416 . 2 . 2 129 129 PHE H H 1 8.802 0.001 . 1 . . . . . 109 PHE H . 52882 2 417 . 2 . 2 129 129 PHE CA C 13 54.440 0.000 . 1 . . . . . 109 PHE CA . 52882 2 418 . 2 . 2 129 129 PHE CB C 13 37.954 0.000 . 1 . . . . . 109 PHE CB . 52882 2 419 . 2 . 2 129 129 PHE N N 15 129.540 0.014 . 1 . . . . . 109 PHE N . 52882 2 stop_ save_