################################### # 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 50799 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of alpha-crystallin domain of IbpB from E.coli' _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' . . . 50799 1 5 '3D HNCA' . . . 50799 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 2 $software_2 . . 50799 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 10 10 TYR H H 1 7.494 0.020 . 1 . . . . . 35 TYR HN . 50799 1 2 . 1 . 1 10 10 TYR C C 13 173.020 0.3 . 1 . . . . . 35 TYR C . 50799 1 3 . 1 . 1 10 10 TYR CA C 13 55.948 0.3 . 1 . . . . . 35 TYR CA . 50799 1 4 . 1 . 1 10 10 TYR N N 15 114.921 0.3 . 1 . . . . . 35 TYR N . 50799 1 5 . 1 . 1 11 11 ASN H H 1 9.236 0.020 . 1 . . . . . 36 ASN HN . 50799 1 6 . 1 . 1 11 11 ASN C C 13 175.947 0.3 . 1 . . . . . 36 ASN C . 50799 1 7 . 1 . 1 11 11 ASN CA C 13 51.133 0.3 . 1 . . . . . 36 ASN CA . 50799 1 8 . 1 . 1 11 11 ASN N N 15 115.118 0.3 . 1 . . . . . 36 ASN N . 50799 1 9 . 1 . 1 12 12 ILE H H 1 9.401 0.020 . 1 . . . . . 37 ILE HN . 50799 1 10 . 1 . 1 12 12 ILE C C 13 175.250 0.3 . 1 . . . . . 37 ILE C . 50799 1 11 . 1 . 1 12 12 ILE CA C 13 62.370 0.3 . 1 . . . . . 37 ILE CA . 50799 1 12 . 1 . 1 12 12 ILE N N 15 117.682 0.3 . 1 . . . . . 37 ILE N . 50799 1 13 . 1 . 1 13 13 GLU H H 1 9.691 0.020 . 1 . . . . . 38 GLU HN . 50799 1 14 . 1 . 1 13 13 GLU CA C 13 54.690 0.3 . 1 . . . . . 38 GLU CA . 50799 1 15 . 1 . 1 13 13 GLU CB C 13 34.190 0.3 . 1 . . . . . 38 GLU CB . 50799 1 16 . 1 . 1 13 13 GLU N N 15 129.329 0.3 . 1 . . . . . 38 GLU N . 50799 1 17 . 1 . 1 15 15 SER H H 1 8.050 0.020 . 1 . . . . . 40 SER HN . 50799 1 18 . 1 . 1 15 15 SER C C 13 172.943 0.3 . 1 . . . . . 40 SER C . 50799 1 19 . 1 . 1 15 15 SER CA C 13 57.964 0.3 . 1 . . . . . 40 SER CA . 50799 1 20 . 1 . 1 15 15 SER N N 15 117.564 0.3 . 1 . . . . . 40 SER N . 50799 1 21 . 1 . 1 16 16 ASP H H 1 9.277 0.020 . 1 . . . . . 41 ASP HN . 50799 1 22 . 1 . 1 16 16 ASP CA C 13 54.448 0.3 . 1 . . . . . 41 ASP CA . 50799 1 23 . 1 . 1 16 16 ASP N N 15 128.006 0.3 . 1 . . . . . 41 ASP N . 50799 1 24 . 1 . 1 22 22 ILE H H 1 9.336 0.020 . 1 . . . . . 47 ILE HN . 50799 1 25 . 1 . 1 22 22 ILE C C 13 174.973 0.3 . 1 . . . . . 47 ILE C . 50799 1 26 . 1 . 1 22 22 ILE CA C 13 60.609 0.3 . 1 . . . . . 47 ILE CA . 50799 1 27 . 1 . 1 22 22 ILE N N 15 129.410 0.3 . 1 . . . . . 47 ILE N . 50799 1 28 . 1 . 1 23 23 THR H H 1 9.143 0.020 . 1 . . . . . 48 THR HN . 50799 1 29 . 1 . 1 23 23 THR C C 13 174.091 0.3 . 1 . . . . . 48 THR C . 50799 1 30 . 1 . 1 23 23 THR CA C 13 61.710 0.3 . 1 . . . . . 48 THR CA . 50799 1 31 . 1 . 1 23 23 THR N N 15 124.900 0.3 . 1 . . . . . 48 THR N . 50799 1 32 . 1 . 1 24 24 LEU H H 1 9.407 0.020 . 1 . . . . . 49 LEU HN . 50799 1 33 . 1 . 1 24 24 LEU C C 13 175.239 0.3 . 1 . . . . . 49 LEU C . 50799 1 34 . 1 . 1 24 24 LEU CA C 13 54.405 0.3 . 1 . . . . . 49 LEU CA . 50799 1 35 . 1 . 1 24 24 LEU N N 15 125.088 0.3 . 1 . . . . . 49 LEU N . 50799 1 36 . 1 . 1 25 25 ALA H H 1 7.872 0.020 . 1 . . . . . 50 ALA HN . 50799 1 37 . 1 . 1 25 25 ALA C C 13 175.550 0.3 . 1 . . . . . 50 ALA C . 50799 1 38 . 1 . 1 25 25 ALA CA C 13 52.734 0.3 . 1 . . . . . 50 ALA CA . 50799 1 39 . 1 . 1 25 25 ALA N N 15 124.648 0.3 . 1 . . . . . 50 ALA N . 50799 1 40 . 1 . 1 26 26 LEU H H 1 8.701 0.020 . 1 . . . . . 51 LEU HN . 50799 1 41 . 1 . 1 26 26 LEU C C 13 175.855 0.3 . 1 . . . . . 51 LEU C . 50799 1 42 . 1 . 1 26 26 LEU CA C 13 52.494 0.3 . 1 . . . . . 51 LEU CA . 50799 1 43 . 1 . 1 26 26 LEU N N 15 129.350 0.3 . 1 . . . . . 51 LEU N . 50799 1 44 . 1 . 1 27 27 ALA H H 1 7.967 0.020 . 1 . . . . . 52 ALA HN . 50799 1 45 . 1 . 1 27 27 ALA C C 13 180.099 0.3 . 1 . . . . . 52 ALA C . 50799 1 46 . 1 . 1 27 27 ALA CA C 13 54.054 0.3 . 1 . . . . . 52 ALA CA . 50799 1 47 . 1 . 1 27 27 ALA N N 15 121.659 0.3 . 1 . . . . . 52 ALA N . 50799 1 48 . 1 . 1 28 28 GLY H H 1 9.334 0.020 . 1 . . . . . 53 GLY HN . 50799 1 49 . 1 . 1 28 28 GLY C C 13 174.774 0.3 . 1 . . . . . 53 GLY C . 50799 1 50 . 1 . 1 28 28 GLY CA C 13 46.438 0.3 . 1 . . . . . 53 GLY CA . 50799 1 51 . 1 . 1 28 28 GLY N N 15 109.391 0.3 . 1 . . . . . 53 GLY N . 50799 1 52 . 1 . 1 29 29 PHE H H 1 8.276 0.020 . 1 . . . . . 54 PHE HN . 50799 1 53 . 1 . 1 29 29 PHE C C 13 173.785 0.3 . 1 . . . . . 54 PHE C . 50799 1 54 . 1 . 1 29 29 PHE CA C 13 58.948 0.3 . 1 . . . . . 54 PHE CA . 50799 1 55 . 1 . 1 29 29 PHE CB C 13 40.353 0.3 . 1 . . . . . 54 PHE CB . 50799 1 56 . 1 . 1 29 29 PHE N N 15 120.744 0.3 . 1 . . . . . 54 PHE N . 50799 1 57 . 1 . 1 30 30 ARG H H 1 8.839 0.020 . 1 . . . . . 55 ARG HN . 50799 1 58 . 1 . 1 30 30 ARG C C 13 178.282 0.3 . 1 . . . . . 55 ARG C . 50799 1 59 . 1 . 1 30 30 ARG CA C 13 54.437 0.3 . 1 . . . . . 55 ARG CA . 50799 1 60 . 1 . 1 30 30 ARG CB C 13 32.136 0.3 . 1 . . . . . 55 ARG CB . 50799 1 61 . 1 . 1 30 30 ARG N N 15 117.138 0.3 . 1 . . . . . 55 ARG N . 50799 1 62 . 1 . 1 31 31 GLN H H 1 9.007 0.020 . 1 . . . . . 56 GLN HN . 50799 1 63 . 1 . 1 31 31 GLN C C 13 178.382 0.3 . 1 . . . . . 56 GLN C . 50799 1 64 . 1 . 1 31 31 GLN CA C 13 60.261 0.3 . 1 . . . . . 56 GLN CA . 50799 1 65 . 1 . 1 31 31 GLN CB C 13 28.581 0.3 . 1 . . . . . 56 GLN CB . 50799 1 66 . 1 . 1 31 31 GLN N N 15 123.072 0.3 . 1 . . . . . 56 GLN N . 50799 1 67 . 1 . 1 32 32 GLU H H 1 9.618 0.020 . 1 . . . . . 57 GLU HN . 50799 1 68 . 1 . 1 32 32 GLU C C 13 176.679 0.3 . 1 . . . . . 57 GLU C . 50799 1 69 . 1 . 1 32 32 GLU CA C 13 59.242 0.3 . 1 . . . . . 57 GLU CA . 50799 1 70 . 1 . 1 32 32 GLU N N 15 115.474 0.3 . 1 . . . . . 57 GLU N . 50799 1 71 . 1 . 1 33 33 ASP H H 1 7.769 0.020 . 1 . . . . . 58 ASP HN . 50799 1 72 . 1 . 1 33 33 ASP C C 13 175.434 0.3 . 1 . . . . . 58 ASP C . 50799 1 73 . 1 . 1 33 33 ASP CA C 13 55.609 0.3 . 1 . . . . . 58 ASP CA . 50799 1 74 . 1 . 1 33 33 ASP CB C 13 43.427 0.3 . 1 . . . . . 58 ASP CB . 50799 1 75 . 1 . 1 33 33 ASP N N 15 119.305 0.3 . 1 . . . . . 58 ASP N . 50799 1 76 . 1 . 1 34 34 LEU H H 1 7.410 0.020 . 1 . . . . . 59 LEU HN . 50799 1 77 . 1 . 1 34 34 LEU C C 13 176.386 0.3 . 1 . . . . . 59 LEU C . 50799 1 78 . 1 . 1 34 34 LEU CA C 13 53.728 0.3 . 1 . . . . . 59 LEU CA . 50799 1 79 . 1 . 1 34 34 LEU CB C 13 45.049 0.3 . 1 . . . . . 59 LEU CB . 50799 1 80 . 1 . 1 34 34 LEU N N 15 119.928 0.3 . 1 . . . . . 59 LEU N . 50799 1 81 . 1 . 1 35 35 GLU H H 1 8.903 0.020 . 1 . . . . . 60 GLU HN . 50799 1 82 . 1 . 1 35 35 GLU C C 13 174.973 0.3 . 1 . . . . . 60 GLU C . 50799 1 83 . 1 . 1 35 35 GLU CA C 13 55.918 0.3 . 1 . . . . . 60 GLU CA . 50799 1 84 . 1 . 1 35 35 GLU CB C 13 33.953 0.3 . 1 . . . . . 60 GLU CB . 50799 1 85 . 1 . 1 35 35 GLU N N 15 121.826 0.3 . 1 . . . . . 60 GLU N . 50799 1 86 . 1 . 1 36 36 ILE H H 1 8.664 0.020 . 1 . . . . . 61 ILE HN . 50799 1 87 . 1 . 1 36 36 ILE C C 13 175.430 0.3 . 1 . . . . . 61 ILE C . 50799 1 88 . 1 . 1 36 36 ILE CA C 13 60.924 0.3 . 1 . . . . . 61 ILE CA . 50799 1 89 . 1 . 1 36 36 ILE N N 15 126.717 0.3 . 1 . . . . . 61 ILE N . 50799 1 90 . 1 . 1 37 37 GLN H H 1 9.033 0.020 . 1 . . . . . 62 GLN HN . 50799 1 91 . 1 . 1 37 37 GLN CA C 13 55.075 0.3 . 1 . . . . . 62 GLN CA . 50799 1 92 . 1 . 1 37 37 GLN CB C 13 33.396 0.3 . 1 . . . . . 62 GLN CB . 50799 1 93 . 1 . 1 37 37 GLN N N 15 126.155 0.3 . 1 . . . . . 62 GLN N . 50799 1 94 . 1 . 1 41 41 THR H H 1 8.325 0.020 . 1 . . . . . 66 THR HN . 50799 1 95 . 1 . 1 41 41 THR C C 13 172.978 0.3 . 1 . . . . . 66 THR C . 50799 1 96 . 1 . 1 41 41 THR CA C 13 61.419 0.3 . 1 . . . . . 66 THR CA . 50799 1 97 . 1 . 1 41 41 THR N N 15 116.353 0.3 . 1 . . . . . 66 THR N . 50799 1 98 . 1 . 1 42 42 ARG H H 1 8.092 0.020 . 1 . . . . . 67 ARG HN . 50799 1 99 . 1 . 1 42 42 ARG C C 13 174.609 0.3 . 1 . . . . . 67 ARG C . 50799 1 100 . 1 . 1 42 42 ARG CA C 13 55.640 0.3 . 1 . . . . . 67 ARG CA . 50799 1 101 . 1 . 1 42 42 ARG CB C 13 32.610 0.3 . 1 . . . . . 67 ARG CB . 50799 1 102 . 1 . 1 42 42 ARG N N 15 122.225 0.3 . 1 . . . . . 67 ARG N . 50799 1 103 . 1 . 1 43 43 LEU H H 1 8.964 0.020 . 1 . . . . . 68 LEU HN . 50799 1 104 . 1 . 1 43 43 LEU C C 13 175.104 0.3 . 1 . . . . . 68 LEU C . 50799 1 105 . 1 . 1 43 43 LEU CA C 13 53.911 0.3 . 1 . . . . . 68 LEU CA . 50799 1 106 . 1 . 1 43 43 LEU N N 15 130.835 0.3 . 1 . . . . . 68 LEU N . 50799 1 107 . 1 . 1 44 44 SER H H 1 9.522 0.020 . 1 . . . . . 69 SER HN . 50799 1 108 . 1 . 1 44 44 SER C C 13 173.113 0.3 . 1 . . . . . 69 SER C . 50799 1 109 . 1 . 1 44 44 SER CA C 13 57.198 0.3 . 1 . . . . . 69 SER CA . 50799 1 110 . 1 . 1 44 44 SER CB C 13 65.712 0.3 . 1 . . . . . 69 SER CB . 50799 1 111 . 1 . 1 44 44 SER N N 15 122.631 0.3 . 1 . . . . . 69 SER N . 50799 1 112 . 1 . 1 45 45 VAL H H 1 8.835 0.020 . 1 . . . . . 70 VAL HN . 50799 1 113 . 1 . 1 45 45 VAL C C 13 173.549 0.3 . 1 . . . . . 70 VAL C . 50799 1 114 . 1 . 1 45 45 VAL CA C 13 61.283 0.3 . 1 . . . . . 70 VAL CA . 50799 1 115 . 1 . 1 45 45 VAL N N 15 124.183 0.3 . 1 . . . . . 70 VAL N . 50799 1 116 . 1 . 1 46 46 LYS H H 1 8.741 0.020 . 1 . . . . . 71 LYS HN . 50799 1 117 . 1 . 1 46 46 LYS C C 13 174.794 0.3 . 1 . . . . . 71 LYS C . 50799 1 118 . 1 . 1 46 46 LYS CA C 13 54.564 0.3 . 1 . . . . . 71 LYS CA . 50799 1 119 . 1 . 1 46 46 LYS N N 15 125.823 0.3 . 1 . . . . . 71 LYS N . 50799 1 120 . 1 . 1 47 47 GLY H H 1 6.981 0.020 . 1 . . . . . 72 GLY HN . 50799 1 121 . 1 . 1 47 47 GLY C C 13 172.685 0.3 . 1 . . . . . 72 GLY C . 50799 1 122 . 1 . 1 47 47 GLY CA C 13 45.861 0.3 . 1 . . . . . 72 GLY CA . 50799 1 123 . 1 . 1 47 47 GLY N N 15 106.823 0.3 . 1 . . . . . 72 GLY N . 50799 1 124 . 1 . 1 48 48 THR H H 1 8.155 0.020 . 1 . . . . . 73 THR HN . 50799 1 125 . 1 . 1 48 48 THR CA C 13 59.788 0.3 . 1 . . . . . 73 THR CA . 50799 1 126 . 1 . 1 48 48 THR CB C 13 71.560 0.3 . 1 . . . . . 73 THR CB . 50799 1 127 . 1 . 1 48 48 THR N N 15 117.484 0.3 . 1 . . . . . 73 THR N . 50799 1 128 . 1 . 1 50 50 GLU H H 1 8.462 0.020 . 1 . . . . . 75 GLU HN . 50799 1 129 . 1 . 1 50 50 GLU C C 13 176.515 0.3 . 1 . . . . . 75 GLU C . 50799 1 130 . 1 . 1 50 50 GLU CA C 13 57.193 0.3 . 1 . . . . . 75 GLU CA . 50799 1 131 . 1 . 1 50 50 GLU CB C 13 30.793 0.3 . 1 . . . . . 75 GLU CB . 50799 1 132 . 1 . 1 50 50 GLU N N 15 122.227 0.3 . 1 . . . . . 75 GLU N . 50799 1 133 . 1 . 1 51 51 GLN H H 1 8.604 0.020 . 1 . . . . . 76 GLN HN . 50799 1 134 . 1 . 1 51 51 GLN CA C 13 53.935 0.3 . 1 . . . . . 76 GLN CA . 50799 1 135 . 1 . 1 51 51 GLN CB C 13 29.208 0.3 . 1 . . . . . 76 GLN CB . 50799 1 136 . 1 . 1 51 51 GLN N N 15 125.777 0.3 . 1 . . . . . 76 GLN N . 50799 1 137 . 1 . 1 61 61 GLN H H 1 8.057 0.020 . 1 . . . . . 86 GLN HN . 50799 1 138 . 1 . 1 61 61 GLN C C 13 173.567 0.3 . 1 . . . . . 86 GLN C . 50799 1 139 . 1 . 1 61 61 GLN CA C 13 54.208 0.3 . 1 . . . . . 86 GLN CA . 50799 1 140 . 1 . 1 61 61 GLN N N 15 121.572 0.3 . 1 . . . . . 86 GLN N . 50799 1 141 . 1 . 1 62 62 GLY H H 1 8.277 0.020 . 1 . . . . . 87 GLY HN . 50799 1 142 . 1 . 1 62 62 GLY C C 13 173.968 0.3 . 1 . . . . . 87 GLY C . 50799 1 143 . 1 . 1 62 62 GLY CA C 13 45.920 0.3 . 1 . . . . . 87 GLY CA . 50799 1 144 . 1 . 1 62 62 GLY N N 15 114.953 0.3 . 1 . . . . . 87 GLY N . 50799 1 145 . 1 . 1 63 63 LEU H H 1 8.145 0.020 . 1 . . . . . 88 LEU HN . 50799 1 146 . 1 . 1 63 63 LEU CA C 13 55.040 0.3 . 1 . . . . . 88 LEU CA . 50799 1 147 . 1 . 1 63 63 LEU N N 15 122.895 0.3 . 1 . . . . . 88 LEU N . 50799 1 148 . 1 . 1 68 68 PHE H H 1 8.434 0.020 . 1 . . . . . 93 PHE HN . 50799 1 149 . 1 . 1 68 68 PHE CA C 13 56.569 0.3 . 1 . . . . . 93 PHE CA . 50799 1 150 . 1 . 1 68 68 PHE CB C 13 43.777 0.3 . 1 . . . . . 93 PHE CB . 50799 1 151 . 1 . 1 68 68 PHE N N 15 116.205 0.3 . 1 . . . . . 93 PHE N . 50799 1 152 . 1 . 1 69 69 SER H H 1 8.997 0.020 . 1 . . . . . 94 SER HN . 50799 1 153 . 1 . 1 69 69 SER CA C 13 55.366 0.3 . 1 . . . . . 94 SER CA . 50799 1 154 . 1 . 1 69 69 SER CB C 13 65.161 0.3 . 1 . . . . . 94 SER CB . 50799 1 155 . 1 . 1 69 69 SER N N 15 121.839 0.3 . 1 . . . . . 94 SER N . 50799 1 156 . 1 . 1 76 76 GLU H H 1 8.089 0.020 . 1 . . . . . 101 GLU HN . 50799 1 157 . 1 . 1 76 76 GLU C C 13 175.975 0.3 . 1 . . . . . 101 GLU C . 50799 1 158 . 1 . 1 76 76 GLU CA C 13 57.535 0.3 . 1 . . . . . 101 GLU CA . 50799 1 159 . 1 . 1 76 76 GLU N N 15 116.645 0.3 . 1 . . . . . 101 GLU N . 50799 1 160 . 1 . 1 77 77 ASN H H 1 8.619 0.020 . 1 . . . . . 102 ASN HN . 50799 1 161 . 1 . 1 77 77 ASN C C 13 174.462 0.3 . 1 . . . . . 102 ASN C . 50799 1 162 . 1 . 1 77 77 ASN CA C 13 54.871 0.3 . 1 . . . . . 102 ASN CA . 50799 1 163 . 1 . 1 77 77 ASN CB C 13 37.867 0.3 . 1 . . . . . 102 ASN CB . 50799 1 164 . 1 . 1 77 77 ASN N N 15 115.069 0.3 . 1 . . . . . 102 ASN N . 50799 1 165 . 1 . 1 78 78 MET H H 1 7.877 0.020 . 1 . . . . . 103 MET HN . 50799 1 166 . 1 . 1 78 78 MET C C 13 175.140 0.3 . 1 . . . . . 103 MET C . 50799 1 167 . 1 . 1 78 78 MET CA C 13 55.151 0.3 . 1 . . . . . 103 MET CA . 50799 1 168 . 1 . 1 78 78 MET N N 15 117.475 0.3 . 1 . . . . . 103 MET N . 50799 1 169 . 1 . 1 79 79 GLU H H 1 8.762 0.020 . 1 . . . . . 104 GLU HN . 50799 1 170 . 1 . 1 79 79 GLU C C 13 175.418 0.3 . 1 . . . . . 104 GLU C . 50799 1 171 . 1 . 1 79 79 GLU CA C 13 54.655 0.3 . 1 . . . . . 104 GLU CA . 50799 1 172 . 1 . 1 79 79 GLU CB C 13 34.190 0.3 . 1 . . . . . 104 GLU CB . 50799 1 173 . 1 . 1 79 79 GLU N N 15 118.709 0.3 . 1 . . . . . 104 GLU N . 50799 1 174 . 1 . 1 80 80 VAL H H 1 8.663 0.020 . 1 . . . . . 105 VAL HN . 50799 1 175 . 1 . 1 80 80 VAL C C 13 176.656 0.3 . 1 . . . . . 105 VAL C . 50799 1 176 . 1 . 1 80 80 VAL CA C 13 63.186 0.3 . 1 . . . . . 105 VAL CA . 50799 1 177 . 1 . 1 80 80 VAL CB C 13 32.452 0.3 . 1 . . . . . 105 VAL CB . 50799 1 178 . 1 . 1 80 80 VAL N N 15 122.372 0.3 . 1 . . . . . 105 VAL N . 50799 1 179 . 1 . 1 81 81 SER H H 1 9.391 0.020 . 1 . . . . . 106 SER HN . 50799 1 180 . 1 . 1 81 81 SER C C 13 175.543 0.3 . 1 . . . . . 106 SER C . 50799 1 181 . 1 . 1 81 81 SER CA C 13 59.112 0.3 . 1 . . . . . 106 SER CA . 50799 1 182 . 1 . 1 81 81 SER CB C 13 64.841 0.3 . 1 . . . . . 106 SER CB . 50799 1 183 . 1 . 1 81 81 SER N N 15 125.728 0.3 . 1 . . . . . 106 SER N . 50799 1 184 . 1 . 1 82 82 GLY H H 1 7.585 0.020 . 1 . . . . . 107 GLY HN . 50799 1 185 . 1 . 1 82 82 GLY C C 13 170.267 0.3 . 1 . . . . . 107 GLY C . 50799 1 186 . 1 . 1 82 82 GLY CA C 13 46.249 0.3 . 1 . . . . . 107 GLY CA . 50799 1 187 . 1 . 1 82 82 GLY N N 15 108.662 0.3 . 1 . . . . . 107 GLY N . 50799 1 188 . 1 . 1 83 83 ALA H H 1 8.166 0.020 . 1 . . . . . 108 ALA HN . 50799 1 189 . 1 . 1 83 83 ALA C C 13 176.771 0.3 . 1 . . . . . 108 ALA C . 50799 1 190 . 1 . 1 83 83 ALA CA C 13 51.511 0.3 . 1 . . . . . 108 ALA CA . 50799 1 191 . 1 . 1 83 83 ALA CB C 13 21.470 0.3 . 1 . . . . . 108 ALA CB . 50799 1 192 . 1 . 1 83 83 ALA N N 15 122.458 0.3 . 1 . . . . . 108 ALA N . 50799 1 193 . 1 . 1 84 84 THR H H 1 8.885 0.020 . 1 . . . . . 109 THR HN . 50799 1 194 . 1 . 1 84 84 THR C C 13 171.934 0.3 . 1 . . . . . 109 THR C . 50799 1 195 . 1 . 1 84 84 THR CA C 13 61.475 0.3 . 1 . . . . . 109 THR CA . 50799 1 196 . 1 . 1 84 84 THR CB C 13 72.509 0.3 . 1 . . . . . 109 THR CB . 50799 1 197 . 1 . 1 84 84 THR N N 15 116.705 0.3 . 1 . . . . . 109 THR N . 50799 1 198 . 1 . 1 85 85 PHE H H 1 8.884 0.020 . 1 . . . . . 110 PHE HN . 50799 1 199 . 1 . 1 85 85 PHE C C 13 175.058 0.3 . 1 . . . . . 110 PHE C . 50799 1 200 . 1 . 1 85 85 PHE CA C 13 55.611 0.3 . 1 . . . . . 110 PHE CA . 50799 1 201 . 1 . 1 85 85 PHE N N 15 127.374 0.3 . 1 . . . . . 110 PHE N . 50799 1 202 . 1 . 1 86 86 VAL H H 1 8.962 0.020 . 1 . . . . . 111 VAL HN . 50799 1 203 . 1 . 1 86 86 VAL CA C 13 61.248 0.3 . 1 . . . . . 111 VAL CA . 50799 1 204 . 1 . 1 86 86 VAL CB C 13 35.134 0.3 . 1 . . . . . 111 VAL CB . 50799 1 205 . 1 . 1 86 86 VAL N N 15 126.006 0.3 . 1 . . . . . 111 VAL N . 50799 1 206 . 1 . 1 88 88 GLY H H 1 8.233 0.020 . 1 . . . . . 113 GLY HN . 50799 1 207 . 1 . 1 88 88 GLY C C 13 170.890 0.3 . 1 . . . . . 113 GLY C . 50799 1 208 . 1 . 1 88 88 GLY CA C 13 46.826 0.3 . 1 . . . . . 113 GLY CA . 50799 1 209 . 1 . 1 88 88 GLY N N 15 103.156 0.3 . 1 . . . . . 113 GLY N . 50799 1 210 . 1 . 1 89 89 LEU H H 1 7.721 0.020 . 1 . . . . . 114 LEU HN . 50799 1 211 . 1 . 1 89 89 LEU C C 13 175.069 0.3 . 1 . . . . . 114 LEU C . 50799 1 212 . 1 . 1 89 89 LEU CA C 13 53.091 0.3 . 1 . . . . . 114 LEU CA . 50799 1 213 . 1 . 1 89 89 LEU N N 15 118.863 0.3 . 1 . . . . . 114 LEU N . 50799 1 214 . 1 . 1 90 90 LEU H H 1 8.750 0.020 . 1 . . . . . 115 LEU HN . 50799 1 215 . 1 . 1 90 90 LEU C C 13 174.697 0.3 . 1 . . . . . 115 LEU C . 50799 1 216 . 1 . 1 90 90 LEU CA C 13 53.431 0.3 . 1 . . . . . 115 LEU CA . 50799 1 217 . 1 . 1 90 90 LEU N N 15 123.862 0.3 . 1 . . . . . 115 LEU N . 50799 1 218 . 1 . 1 91 91 HIS H H 1 9.272 0.020 . 1 . . . . . 116 HIS HN . 50799 1 219 . 1 . 1 91 91 HIS C C 13 175.749 0.3 . 1 . . . . . 116 HIS C . 50799 1 220 . 1 . 1 91 91 HIS CA C 13 54.588 0.3 . 1 . . . . . 116 HIS CA . 50799 1 221 . 1 . 1 91 91 HIS CB C 13 32.524 0.3 . 1 . . . . . 116 HIS CB . 50799 1 222 . 1 . 1 91 91 HIS N N 15 125.579 0.3 . 1 . . . . . 116 HIS N . 50799 1 223 . 1 . 1 92 92 ILE H H 1 9.940 0.020 . 1 . . . . . 117 ILE HN . 50799 1 224 . 1 . 1 92 92 ILE C C 13 174.646 0.3 . 1 . . . . . 117 ILE C . 50799 1 225 . 1 . 1 92 92 ILE CA C 13 61.159 0.3 . 1 . . . . . 117 ILE CA . 50799 1 226 . 1 . 1 92 92 ILE N N 15 125.499 0.3 . 1 . . . . . 117 ILE N . 50799 1 227 . 1 . 1 93 93 ASP H H 1 8.840 0.020 . 1 . . . . . 118 ASP HN . 50799 1 228 . 1 . 1 93 93 ASP C C 13 175.300 0.3 . 1 . . . . . 118 ASP C . 50799 1 229 . 1 . 1 93 93 ASP CA C 13 55.066 0.3 . 1 . . . . . 118 ASP CA . 50799 1 230 . 1 . 1 93 93 ASP N N 15 127.723 0.3 . 1 . . . . . 118 ASP N . 50799 1 231 . 1 . 1 94 94 LEU H H 1 9.230 0.020 . 1 . . . . . 119 LEU HN . 50799 1 232 . 1 . 1 94 94 LEU C C 13 176.221 0.3 . 1 . . . . . 119 LEU C . 50799 1 233 . 1 . 1 94 94 LEU CA C 13 53.980 0.3 . 1 . . . . . 119 LEU CA . 50799 1 234 . 1 . 1 94 94 LEU N N 15 123.112 0.3 . 1 . . . . . 119 LEU N . 50799 1 235 . 1 . 1 95 95 ILE H H 1 8.934 0.020 . 1 . . . . . 120 ILE HN . 50799 1 236 . 1 . 1 95 95 ILE C C 13 174.371 0.3 . 1 . . . . . 120 ILE C . 50799 1 237 . 1 . 1 95 95 ILE CA C 13 59.133 0.3 . 1 . . . . . 120 ILE CA . 50799 1 238 . 1 . 1 95 95 ILE CB C 13 42.878 0.3 . 1 . . . . . 120 ILE CB . 50799 1 239 . 1 . 1 95 95 ILE N N 15 119.515 0.3 . 1 . . . . . 120 ILE N . 50799 1 240 . 1 . 1 96 96 ARG H H 1 8.212 0.020 . 1 . . . . . 121 ARG HN . 50799 1 241 . 1 . 1 96 96 ARG C C 13 174.957 0.3 . 1 . . . . . 121 ARG C . 50799 1 242 . 1 . 1 96 96 ARG CA C 13 55.831 0.3 . 1 . . . . . 121 ARG CA . 50799 1 243 . 1 . 1 96 96 ARG CB C 13 33.005 0.3 . 1 . . . . . 121 ARG CB . 50799 1 244 . 1 . 1 96 96 ARG N N 15 125.433 0.3 . 1 . . . . . 121 ARG N . 50799 1 245 . 1 . 1 97 97 ASN H H 1 8.323 0.020 . 1 . . . . . 122 ASN HN . 50799 1 246 . 1 . 1 97 97 ASN CA C 13 55.071 0.3 . 1 . . . . . 122 ASN CA . 50799 1 247 . 1 . 1 97 97 ASN CB C 13 41.376 0.3 . 1 . . . . . 122 ASN CB . 50799 1 248 . 1 . 1 97 97 ASN N N 15 130.101 0.3 . 1 . . . . . 122 ASN N . 50799 1 stop_ save_