################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_CN _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 4 '2D 1H-15N HSQC' . . . 27500 1 5 '3D HNCA' . . . 27500 1 6 '3D HN(CO)CA' . . . 27500 1 7 '3D HNCACB' . . . 27500 1 8 '3D HN(COCA)CB' . . . 27500 1 9 '3D HNCO' . . . 27500 1 10 '3D HCACO' . . . 27500 1 11 '3D H(CCO)NH' . . . 27500 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 GLY HA2 H 1 3.936 0.02 . 2 . . . . . -2 GLY HA2 . 27500 1 2 . 1 1 1 1 GLY HA3 H 1 3.936 0.02 . 2 . . . . . -2 GLY HA3 . 27500 1 3 . 1 1 1 1 GLY C C 13 170.510 0.3 . 1 . . . . . -2 GLY C . 27500 1 4 . 1 1 2 2 SER H H 1 8.722 0.02 . 1 . . . . . -1 SER H . 27500 1 5 . 1 1 2 2 SER C C 13 175.079 0.3 . 1 . . . . . -1 SER C . 27500 1 6 . 1 1 2 2 SER CA C 13 58.632 0.3 . 1 . . . . . -1 SER CA . 27500 1 7 . 1 1 2 2 SER CB C 13 63.665 0.3 . 1 . . . . . -1 SER CB . 27500 1 8 . 1 1 2 2 SER N N 15 115.947 0.3 . 1 . . . . . -1 SER N . 27500 1 9 . 1 1 3 3 GLY H H 1 8.607 0.02 . 1 . . . . . 0 GLY H . 27500 1 10 . 1 1 3 3 GLY HA2 H 1 3.995 0.02 . 2 . . . . . 0 GLY HA2 . 27500 1 11 . 1 1 3 3 GLY HA3 H 1 3.995 0.02 . 2 . . . . . 0 GLY HA3 . 27500 1 12 . 1 1 3 3 GLY C C 13 174.099 0.3 . 1 . . . . . 0 GLY C . 27500 1 13 . 1 1 3 3 GLY CA C 13 45.326 0.3 . 1 . . . . . 0 GLY CA . 27500 1 14 . 1 1 3 3 GLY N N 15 111.241 0.3 . 1 . . . . . 0 GLY N . 27500 1 15 . 1 1 4 4 ASP H H 1 8.192 0.02 . 1 . . . . . 1 ASP H . 27500 1 16 . 1 1 4 4 ASP HA H 1 4.659 0.02 . 1 . . . . . 1 ASP HA . 27500 1 17 . 1 1 4 4 ASP C C 13 175.737 0.3 . 1 . . . . . 1 ASP C . 27500 1 18 . 1 1 4 4 ASP CA C 13 53.375 0.3 . 1 . . . . . 1 ASP CA . 27500 1 19 . 1 1 4 4 ASP CB C 13 39.305 0.3 . 1 . . . . . 1 ASP CB . 27500 1 20 . 1 1 4 4 ASP N N 15 119.401 0.3 . 1 . . . . . 1 ASP N . 27500 1 21 . 1 1 5 5 SER H H 1 8.277 0.02 . 1 . . . . . 2 SER H . 27500 1 22 . 1 1 5 5 SER HA H 1 4.424 0.02 . 1 . . . . . 2 SER HA . 27500 1 23 . 1 1 5 5 SER C C 13 174.456 0.3 . 1 . . . . . 2 SER C . 27500 1 24 . 1 1 5 5 SER CA C 13 58.457 0.3 . 1 . . . . . 2 SER CA . 27500 1 25 . 1 1 5 5 SER CB C 13 63.728 0.3 . 1 . . . . . 2 SER CB . 27500 1 26 . 1 1 5 5 SER N N 15 116.121 0.3 . 1 . . . . . 2 SER N . 27500 1 27 . 1 1 6 6 LEU H H 1 8.218 0.02 . 1 . . . . . 3 LEU H . 27500 1 28 . 1 1 6 6 LEU HA H 1 4.388 0.02 . 1 . . . . . 3 LEU HA . 27500 1 29 . 1 1 6 6 LEU C C 13 177.236 0.3 . 1 . . . . . 3 LEU C . 27500 1 30 . 1 1 6 6 LEU CA C 13 55.362 0.3 . 1 . . . . . 3 LEU CA . 27500 1 31 . 1 1 6 6 LEU CB C 13 42.228 0.3 . 1 . . . . . 3 LEU CB . 27500 1 32 . 1 1 6 6 LEU N N 15 123.738 0.3 . 1 . . . . . 3 LEU N . 27500 1 33 . 1 1 7 7 GLY H H 1 7.983 0.02 . 1 . . . . . 4 GLY H . 27500 1 34 . 1 1 7 7 GLY HA2 H 1 4.009 0.02 . 1 . . . . . 4 GLY HA2 . 27500 1 35 . 1 1 7 7 GLY HA3 H 1 3.739 0.02 . 1 . . . . . 4 GLY HA3 . 27500 1 36 . 1 1 7 7 GLY C C 13 172.788 0.3 . 1 . . . . . 4 GLY C . 27500 1 37 . 1 1 7 7 GLY CA C 13 45.066 0.3 . 1 . . . . . 4 GLY CA . 27500 1 38 . 1 1 7 7 GLY N N 15 107.482 0.3 . 1 . . . . . 4 GLY N . 27500 1 39 . 1 1 8 8 ARG H H 1 8.266 0.02 . 1 . . . . . 5 ARG H . 27500 1 40 . 1 1 8 8 ARG HA H 1 4.749 0.02 . 1 . . . . . 5 ARG HA . 27500 1 41 . 1 1 8 8 ARG C C 13 175.383 0.3 . 1 . . . . . 5 ARG C . 27500 1 42 . 1 1 8 8 ARG CA C 13 54.288 0.3 . 1 . . . . . 5 ARG CA . 27500 1 43 . 1 1 8 8 ARG CB C 13 32.510 0.3 . 1 . . . . . 5 ARG CB . 27500 1 44 . 1 1 8 8 ARG N N 15 118.982 0.3 . 1 . . . . . 5 ARG N . 27500 1 45 . 1 1 9 9 GLU H H 1 8.557 0.02 . 1 . . . . . 6 GLU H . 27500 1 46 . 1 1 9 9 GLU HA H 1 4.280 0.02 . 1 . . . . . 6 GLU HA . 27500 1 47 . 1 1 9 9 GLU C C 13 176.444 0.3 . 1 . . . . . 6 GLU C . 27500 1 48 . 1 1 9 9 GLU CA C 13 56.246 0.3 . 1 . . . . . 6 GLU CA . 27500 1 49 . 1 1 9 9 GLU CB C 13 29.396 0.3 . 1 . . . . . 6 GLU CB . 27500 1 50 . 1 1 9 9 GLU N N 15 122.016 0.3 . 1 . . . . . 6 GLU N . 27500 1 51 . 1 1 10 10 ALA H H 1 8.853 0.02 . 1 . . . . . 7 ALA H . 27500 1 52 . 1 1 10 10 ALA HA H 1 4.352 0.02 . 1 . . . . . 7 ALA HA . 27500 1 53 . 1 1 10 10 ALA C C 13 176.967 0.3 . 1 . . . . . 7 ALA C . 27500 1 54 . 1 1 10 10 ALA CA C 13 51.594 0.3 . 1 . . . . . 7 ALA CA . 27500 1 55 . 1 1 10 10 ALA CB C 13 19.041 0.3 . 1 . . . . . 7 ALA CB . 27500 1 56 . 1 1 10 10 ALA N N 15 127.328 0.3 . 1 . . . . . 7 ALA N . 27500 1 57 . 1 1 11 11 LYS H H 1 8.917 0.02 . 1 . . . . . 8 LYS H . 27500 1 58 . 1 1 11 11 LYS HA H 1 4.341 0.02 . 1 . . . . . 8 LYS HA . 27500 1 59 . 1 1 11 11 LYS C C 13 174.462 0.3 . 1 . . . . . 8 LYS C . 27500 1 60 . 1 1 11 11 LYS CA C 13 55.650 0.3 . 1 . . . . . 8 LYS CA . 27500 1 61 . 1 1 11 11 LYS CB C 13 32.481 0.3 . 1 . . . . . 8 LYS CB . 27500 1 62 . 1 1 11 11 LYS N N 15 124.590 0.3 . 1 . . . . . 8 LYS N . 27500 1 63 . 1 1 12 12 CYS HA H 1 4.599 0.02 . 1 . . . . . 9 CYS HA . 27500 1 64 . 1 1 12 12 CYS C C 13 174.462 0.3 . 1 . . . . . 9 CYS C . 27500 1 65 . 1 1 12 12 CYS CA C 13 54.891 0.3 . 1 . . . . . 9 CYS CA . 27500 1 66 . 1 1 12 12 CYS CB C 13 38.361 0.3 . 1 . . . . . 9 CYS CB . 27500 1 67 . 1 1 13 13 TYR H H 1 7.915 0.02 . 1 . . . . . 10 TYR H . 27500 1 68 . 1 1 13 13 TYR HA H 1 4.549 0.02 . 1 . . . . . 10 TYR HA . 27500 1 69 . 1 1 13 13 TYR C C 13 175.434 0.3 . 1 . . . . . 10 TYR C . 27500 1 70 . 1 1 13 13 TYR CA C 13 57.756 0.3 . 1 . . . . . 10 TYR CA . 27500 1 71 . 1 1 13 13 TYR CB C 13 38.631 0.3 . 1 . . . . . 10 TYR CB . 27500 1 72 . 1 1 13 13 TYR N N 15 120.148 0.3 . 1 . . . . . 10 TYR N . 27500 1 73 . 1 1 14 14 ASN H H 1 8.434 0.02 . 1 . . . . . 11 ASN H . 27500 1 74 . 1 1 14 14 ASN HA H 1 4.767 0.02 . 1 . . . . . 11 ASN HA . 27500 1 75 . 1 1 14 14 ASN C C 13 175.164 0.3 . 1 . . . . . 11 ASN C . 27500 1 76 . 1 1 14 14 ASN CA C 13 53.467 0.3 . 1 . . . . . 11 ASN CA . 27500 1 77 . 1 1 14 14 ASN CB C 13 38.294 0.3 . 1 . . . . . 11 ASN CB . 27500 1 78 . 1 1 14 14 ASN N N 15 119.044 0.3 . 1 . . . . . 11 ASN N . 27500 1 79 . 1 1 15 15 GLU H H 1 8.124 0.02 . 1 . . . . . 12 GLU H . 27500 1 80 . 1 1 15 15 GLU HA H 1 4.749 0.02 . 1 . . . . . 12 GLU HA . 27500 1 81 . 1 1 15 15 GLU C C 13 176.225 0.3 . 1 . . . . . 12 GLU C . 27500 1 82 . 1 1 15 15 GLU CA C 13 55.902 0.3 . 1 . . . . . 12 GLU CA . 27500 1 83 . 1 1 15 15 GLU CB C 13 28.437 0.3 . 1 . . . . . 12 GLU CB . 27500 1 84 . 1 1 15 15 GLU N N 15 119.595 0.3 . 1 . . . . . 12 GLU N . 27500 1 85 . 1 1 16 16 LEU H H 1 8.223 0.02 . 1 . . . . . 13 LEU H . 27500 1 86 . 1 1 16 16 LEU HA H 1 4.208 0.02 . 1 . . . . . 13 LEU HA . 27500 1 87 . 1 1 16 16 LEU C C 13 177.573 0.3 . 1 . . . . . 13 LEU C . 27500 1 88 . 1 1 16 16 LEU CA C 13 56.071 0.3 . 1 . . . . . 13 LEU CA . 27500 1 89 . 1 1 16 16 LEU CB C 13 41.833 0.3 . 1 . . . . . 13 LEU CB . 27500 1 90 . 1 1 16 16 LEU N N 15 122.069 0.3 . 1 . . . . . 13 LEU N . 27500 1 91 . 1 1 17 17 ASN H H 1 8.338 0.02 . 1 . . . . . 14 ASN H . 27500 1 92 . 1 1 17 17 ASN HA H 1 4.731 0.02 . 1 . . . . . 14 ASN HA . 27500 1 93 . 1 1 17 17 ASN C C 13 175.416 0.3 . 1 . . . . . 14 ASN C . 27500 1 94 . 1 1 17 17 ASN CA C 13 53.375 0.3 . 1 . . . . . 14 ASN CA . 27500 1 95 . 1 1 17 17 ASN CB C 13 38.463 0.3 . 1 . . . . . 14 ASN CB . 27500 1 96 . 1 1 17 17 ASN N N 15 117.102 0.3 . 1 . . . . . 14 ASN N . 27500 1 97 . 1 1 18 18 GLY H H 1 7.869 0.02 . 1 . . . . . 15 GLY H . 27500 1 98 . 1 1 18 18 GLY HA2 H 1 3.955 0.02 . 2 . . . . . 15 GLY HA2 . 27500 1 99 . 1 1 18 18 GLY HA3 H 1 3.955 0.02 . 2 . . . . . 15 GLY HA3 . 27500 1 100 . 1 1 18 18 GLY C C 13 173.723 0.3 . 1 . . . . . 15 GLY C . 27500 1 101 . 1 1 18 18 GLY CA C 13 44.950 0.3 . 1 . . . . . 15 GLY CA . 27500 1 102 . 1 1 18 18 GLY N N 15 107.785 0.3 . 1 . . . . . 15 GLY N . 27500 1 103 . 1 1 19 19 CYS H H 1 8.172 0.02 . 1 . . . . . 16 CYS H . 27500 1 104 . 1 1 19 19 CYS HA H 1 4.767 0.02 . 1 . . . . . 16 CYS HA . 27500 1 105 . 1 1 19 19 CYS C C 13 175.366 0.3 . 1 . . . . . 16 CYS C . 27500 1 106 . 1 1 19 19 CYS CA C 13 54.878 0.3 . 1 . . . . . 16 CYS CA . 27500 1 107 . 1 1 19 19 CYS CB C 13 40.737 0.3 . 1 . . . . . 16 CYS CB . 27500 1 108 . 1 1 19 19 CYS N N 15 117.944 0.3 . 1 . . . . . 16 CYS N . 27500 1 109 . 1 1 20 20 THR H H 1 8.101 0.02 . 1 . . . . . 17 THR H . 27500 1 110 . 1 1 20 20 THR HA H 1 4.154 0.02 . 1 . . . . . 17 THR HA . 27500 1 111 . 1 1 20 20 THR C C 13 174.469 0.3 . 1 . . . . . 17 THR C . 27500 1 112 . 1 1 20 20 THR CA C 13 62.305 0.3 . 1 . . . . . 17 THR CA . 27500 1 113 . 1 1 20 20 THR CB C 13 69.214 0.3 . 1 . . . . . 17 THR CB . 27500 1 114 . 1 1 20 20 THR N N 15 115.161 0.3 . 1 . . . . . 17 THR N . 27500 1 115 . 1 1 21 21 PHE H H 1 8.225 0.02 . 1 . . . . . 18 PHE H . 27500 1 116 . 1 1 21 21 PHE HA H 1 4.623 0.02 . 1 . . . . . 18 PHE HA . 27500 1 117 . 1 1 21 21 PHE C C 13 175.056 0.3 . 1 . . . . . 18 PHE C . 27500 1 118 . 1 1 21 21 PHE CA C 13 57.840 0.3 . 1 . . . . . 18 PHE CA . 27500 1 119 . 1 1 21 21 PHE CB C 13 38.210 0.3 . 1 . . . . . 18 PHE CB . 27500 1 120 . 1 1 21 21 PHE N N 15 121.741 0.3 . 1 . . . . . 18 PHE N . 27500 1 121 . 1 1 22 22 ILE H H 1 7.109 0.02 . 1 . . . . . 19 ILE H . 27500 1 122 . 1 1 22 22 ILE HA H 1 4.064 0.02 . 1 . . . . . 19 ILE HA . 27500 1 123 . 1 1 22 22 ILE C C 13 175.231 0.3 . 1 . . . . . 19 ILE C . 27500 1 124 . 1 1 22 22 ILE CA C 13 60.873 0.3 . 1 . . . . . 19 ILE CA . 27500 1 125 . 1 1 22 22 ILE CB C 13 38.631 0.3 . 1 . . . . . 19 ILE CB . 27500 1 126 . 1 1 22 22 ILE N N 15 121.961 0.3 . 1 . . . . . 19 ILE N . 27500 1 127 . 1 1 23 23 LEU H H 1 8.556 0.02 . 1 . . . . . 20 LEU H . 27500 1 128 . 1 1 23 23 LEU HA H 1 4.641 0.02 . 1 . . . . . 20 LEU HA . 27500 1 129 . 1 1 23 23 LEU C C 13 175.939 0.3 . 1 . . . . . 20 LEU C . 27500 1 130 . 1 1 23 23 LEU CA C 13 54.470 0.3 . 1 . . . . . 20 LEU CA . 27500 1 131 . 1 1 23 23 LEU CB C 13 41.159 0.3 . 1 . . . . . 20 LEU CB . 27500 1 132 . 1 1 23 23 LEU N N 15 128.954 0.3 . 1 . . . . . 20 LEU N . 27500 1 133 . 1 1 24 24 LYS H H 1 8.432 0.02 . 1 . . . . . 21 LYS H . 27500 1 134 . 1 1 24 24 LYS HA H 1 4.623 0.02 . 1 . . . . . 21 LYS HA . 27500 1 135 . 1 1 24 24 LYS C C 13 176.876 0.3 . 1 . . . . . 21 LYS C . 27500 1 136 . 1 1 24 24 LYS CA C 13 54.133 0.3 . 1 . . . . . 21 LYS CA . 27500 1 137 . 1 1 24 24 LYS CB C 13 32.818 0.3 . 1 . . . . . 21 LYS CB . 27500 1 138 . 1 1 24 24 LYS N N 15 126.949 0.3 . 1 . . . . . 21 LYS N . 27500 1 139 . 1 1 25 25 PRO HA H 1 4.649 0.02 . 1 . . . . . 22 PRO HA . 27500 1 140 . 1 1 25 25 PRO C C 13 176.918 0.3 . 1 . . . . . 22 PRO C . 27500 1 141 . 1 1 25 25 PRO CA C 13 63.384 0.3 . 1 . . . . . 22 PRO CA . 27500 1 142 . 1 1 25 25 PRO CB C 13 33.165 0.3 . 1 . . . . . 22 PRO CB . 27500 1 143 . 1 1 26 26 VAL H H 1 8.245 0.02 . 1 . . . . . 23 VAL H . 27500 1 144 . 1 1 26 26 VAL HA H 1 4.785 0.02 . 1 . . . . . 23 VAL HA . 27500 1 145 . 1 1 26 26 VAL C C 13 172.838 0.3 . 1 . . . . . 23 VAL C . 27500 1 146 . 1 1 26 26 VAL CA C 13 59.373 0.3 . 1 . . . . . 23 VAL CA . 27500 1 147 . 1 1 26 26 VAL CB C 13 35.646 0.3 . 1 . . . . . 23 VAL CB . 27500 1 148 . 1 1 26 26 VAL N N 15 110.246 0.3 . 1 . . . . . 23 VAL N . 27500 1 149 . 1 1 27 27 CYS H H 1 8.481 0.02 . 1 . . . . . 24 CYS H . 27500 1 150 . 1 1 27 27 CYS HA H 1 5.363 0.02 . 1 . . . . . 24 CYS HA . 27500 1 151 . 1 1 27 27 CYS C C 13 176.057 0.3 . 1 . . . . . 24 CYS C . 27500 1 152 . 1 1 27 27 CYS CA C 13 54.351 0.3 . 1 . . . . . 24 CYS CA . 27500 1 153 . 1 1 27 27 CYS CB C 13 40.008 0.3 . 1 . . . . . 24 CYS CB . 27500 1 154 . 1 1 27 27 CYS N N 15 121.787 0.3 . 1 . . . . . 24 CYS N . 27500 1 155 . 1 1 28 28 GLY H H 1 9.691 0.02 . 1 . . . . . 25 GLY H . 27500 1 156 . 1 1 28 28 GLY HA2 H 1 5.218 0.02 . 1 . . . . . 25 GLY HA2 . 27500 1 157 . 1 1 28 28 GLY HA3 H 1 4.325 0.02 . 1 . . . . . 25 GLY HA3 . 27500 1 158 . 1 1 28 28 GLY C C 13 176.731 0.3 . 1 . . . . . 25 GLY C . 27500 1 159 . 1 1 28 28 GLY CA C 13 44.908 0.3 . 1 . . . . . 25 GLY CA . 27500 1 160 . 1 1 28 28 GLY N N 15 116.040 0.3 . 1 . . . . . 25 GLY N . 27500 1 161 . 1 1 29 29 THR H H 1 9.004 0.02 . 1 . . . . . 26 THR H . 27500 1 162 . 1 1 29 29 THR HA H 1 4.190 0.02 . 1 . . . . . 26 THR HA . 27500 1 163 . 1 1 29 29 THR C C 13 174.153 0.3 . 1 . . . . . 26 THR C . 27500 1 164 . 1 1 29 29 THR CA C 13 64.300 0.3 . 1 . . . . . 26 THR CA . 27500 1 165 . 1 1 29 29 THR CB C 13 68.455 0.3 . 1 . . . . . 26 THR CB . 27500 1 166 . 1 1 29 29 THR N N 15 114.037 0.3 . 1 . . . . . 26 THR N . 27500 1 167 . 1 1 30 30 ASP H H 1 8.399 0.02 . 1 . . . . . 27 ASP H . 27500 1 168 . 1 1 30 30 ASP HA H 1 4.551 0.02 . 1 . . . . . 27 ASP HA . 27500 1 169 . 1 1 30 30 ASP C C 13 176.545 0.3 . 1 . . . . . 27 ASP C . 27500 1 170 . 1 1 30 30 ASP CA C 13 53.467 0.3 . 1 . . . . . 27 ASP CA . 27500 1 171 . 1 1 30 30 ASP CB C 13 40.048 0.3 . 1 . . . . . 27 ASP CB . 27500 1 172 . 1 1 30 30 ASP N N 15 118.336 0.3 . 1 . . . . . 27 ASP N . 27500 1 173 . 1 1 31 31 GLY H H 1 8.270 0.02 . 1 . . . . . 28 GLY H . 27500 1 174 . 1 1 31 31 GLY HA2 H 1 4.118 0.02 . 1 . . . . . 28 GLY HA2 . 27500 1 175 . 1 1 31 31 GLY HA3 H 1 3.748 0.02 . 1 . . . . . 28 GLY HA3 . 27500 1 176 . 1 1 31 31 GLY C C 13 173.622 0.3 . 1 . . . . . 28 GLY C . 27500 1 177 . 1 1 31 31 GLY CA C 13 45.646 0.3 . 1 . . . . . 28 GLY CA . 27500 1 178 . 1 1 31 31 GLY N N 15 108.470 0.3 . 1 . . . . . 28 GLY N . 27500 1 179 . 1 1 32 32 ASN H H 1 7.840 0.02 . 1 . . . . . 29 ASN H . 27500 1 180 . 1 1 32 32 ASN HA H 1 4.966 0.02 . 1 . . . . . 29 ASN HA . 27500 1 181 . 1 1 32 32 ASN C C 13 173.428 0.3 . 1 . . . . . 29 ASN C . 27500 1 182 . 1 1 32 32 ASN CA C 13 51.698 0.3 . 1 . . . . . 29 ASN CA . 27500 1 183 . 1 1 32 32 ASN CB C 13 40.018 0.3 . 1 . . . . . 29 ASN CB . 27500 1 184 . 1 1 32 32 ASN N N 15 118.046 0.3 . 1 . . . . . 29 ASN N . 27500 1 185 . 1 1 33 33 THR H H 1 8.562 0.02 . 1 . . . . . 30 THR H . 27500 1 186 . 1 1 33 33 THR HA H 1 4.911 0.02 . 1 . . . . . 30 THR HA . 27500 1 187 . 1 1 33 33 THR C C 13 174.675 0.3 . 1 . . . . . 30 THR C . 27500 1 188 . 1 1 33 33 THR CA C 13 62.847 0.3 . 1 . . . . . 30 THR CA . 27500 1 189 . 1 1 33 33 THR CB C 13 69.091 0.3 . 1 . . . . . 30 THR CB . 27500 1 190 . 1 1 33 33 THR N N 15 120.776 0.3 . 1 . . . . . 30 THR N . 27500 1 191 . 1 1 34 34 TYR H H 1 9.533 0.02 . 1 . . . . . 31 TYR H . 27500 1 192 . 1 1 34 34 TYR HA H 1 4.785 0.02 . 1 . . . . . 31 TYR HA . 27500 1 193 . 1 1 34 34 TYR C C 13 174.170 0.3 . 1 . . . . . 31 TYR C . 27500 1 194 . 1 1 34 34 TYR CA C 13 55.565 0.3 . 1 . . . . . 31 TYR CA . 27500 1 195 . 1 1 34 34 TYR CB C 13 39.895 0.3 . 1 . . . . . 31 TYR CB . 27500 1 196 . 1 1 34 34 TYR N N 15 128.408 0.3 . 1 . . . . . 31 TYR N . 27500 1 197 . 1 1 35 35 PRO HA H 1 4.218 0.02 . 1 . . . . . 32 PRO HA . 27500 1 198 . 1 1 35 35 PRO C C 13 175.458 0.3 . 1 . . . . . 32 PRO C . 27500 1 199 . 1 1 35 35 PRO CA C 13 65.170 0.3 . 1 . . . . . 32 PRO CA . 27500 1 200 . 1 1 35 35 PRO CB C 13 32.397 0.3 . 1 . . . . . 32 PRO CB . 27500 1 201 . 1 1 36 36 ASN H H 1 6.945 0.02 . 1 . . . . . 33 ASN H . 27500 1 202 . 1 1 36 36 ASN HA H 1 4.890 0.02 . 1 . . . . . 33 ASN HA . 27500 1 203 . 1 1 36 36 ASN C C 13 175.534 0.3 . 1 . . . . . 33 ASN C . 27500 1 204 . 1 1 36 36 ASN CA C 13 52.267 0.3 . 1 . . . . . 33 ASN CA . 27500 1 205 . 1 1 36 36 ASN CB C 13 40.148 0.3 . 1 . . . . . 33 ASN CB . 27500 1 206 . 1 1 36 36 ASN N N 15 130.491 0.3 . 1 . . . . . 33 ASN N . 27500 1 207 . 1 1 37 37 GLU H H 1 9.223 0.02 . 1 . . . . . 34 GLU H . 27500 1 208 . 1 1 37 37 GLU HA H 1 3.847 0.02 . 1 . . . . . 34 GLU HA . 27500 1 209 . 1 1 37 37 GLU C C 13 175.922 0.3 . 1 . . . . . 34 GLU C . 27500 1 210 . 1 1 37 37 GLU CA C 13 59.441 0.3 . 1 . . . . . 34 GLU CA . 27500 1 211 . 1 1 37 37 GLU CB C 13 29.616 0.3 . 1 . . . . . 34 GLU CB . 27500 1 212 . 1 1 37 37 GLU N N 15 118.018 0.3 . 1 . . . . . 34 GLU N . 27500 1 213 . 1 1 38 38 CYS H H 1 8.202 0.02 . 1 . . . . . 35 CYS H . 27500 1 214 . 1 1 38 38 CYS HA H 1 4.352 0.02 . 1 . . . . . 35 CYS HA . 27500 1 215 . 1 1 38 38 CYS C C 13 177.000 0.3 . 1 . . . . . 35 CYS C . 27500 1 216 . 1 1 38 38 CYS CA C 13 59.946 0.3 . 1 . . . . . 35 CYS CA . 27500 1 217 . 1 1 38 38 CYS CB C 13 37.789 0.3 . 1 . . . . . 35 CYS CB . 27500 1 218 . 1 1 38 38 CYS N N 15 120.614 0.3 . 1 . . . . . 35 CYS N . 27500 1 219 . 1 1 39 39 VAL H H 1 8.377 0.02 . 1 . . . . . 36 VAL H . 27500 1 220 . 1 1 39 39 VAL HA H 1 3.792 0.02 . 1 . . . . . 36 VAL HA . 27500 1 221 . 1 1 39 39 VAL C C 13 177.934 0.3 . 1 . . . . . 36 VAL C . 27500 1 222 . 1 1 39 39 VAL CA C 13 66.771 0.3 . 1 . . . . . 36 VAL CA . 27500 1 223 . 1 1 39 39 VAL CB C 13 32.060 0.3 . 1 . . . . . 36 VAL CB . 27500 1 224 . 1 1 39 39 VAL N N 15 121.651 0.3 . 1 . . . . . 36 VAL N . 27500 1 225 . 1 1 40 40 LEU H H 1 6.993 0.02 . 1 . . . . . 37 LEU H . 27500 1 226 . 1 1 40 40 LEU HA H 1 3.667 0.02 . 1 . . . . . 37 LEU HA . 27500 1 227 . 1 1 40 40 LEU C C 13 177.219 0.3 . 1 . . . . . 37 LEU C . 27500 1 228 . 1 1 40 40 LEU CA C 13 58.583 0.3 . 1 . . . . . 37 LEU CA . 27500 1 229 . 1 1 40 40 LEU CB C 13 40.485 0.3 . 1 . . . . . 37 LEU CB . 27500 1 230 . 1 1 40 40 LEU N N 15 120.849 0.3 . 1 . . . . . 37 LEU N . 27500 1 231 . 1 1 41 41 CYS H H 1 8.185 0.02 . 1 . . . . . 38 CYS H . 27500 1 232 . 1 1 41 41 CYS HA H 1 4.216 0.02 . 1 . . . . . 38 CYS HA . 27500 1 233 . 1 1 41 41 CYS C C 13 177.169 0.3 . 1 . . . . . 38 CYS C . 27500 1 234 . 1 1 41 41 CYS CA C 13 60.115 0.3 . 1 . . . . . 38 CYS CA . 27500 1 235 . 1 1 41 41 CYS CB C 13 41.833 0.3 . 1 . . . . . 38 CYS CB . 27500 1 236 . 1 1 41 41 CYS N N 15 118.022 0.3 . 1 . . . . . 38 CYS N . 27500 1 237 . 1 1 42 42 PHE H H 1 8.750 0.02 . 1 . . . . . 39 PHE H . 27500 1 238 . 1 1 42 42 PHE HA H 1 4.190 0.02 . 1 . . . . . 39 PHE HA . 27500 1 239 . 1 1 42 42 PHE C C 13 178.281 0.3 . 1 . . . . . 39 PHE C . 27500 1 240 . 1 1 42 42 PHE CA C 13 61.631 0.3 . 1 . . . . . 39 PHE CA . 27500 1 241 . 1 1 42 42 PHE CB C 13 38.968 0.3 . 1 . . . . . 39 PHE CB . 27500 1 242 . 1 1 42 42 PHE N N 15 121.641 0.3 . 1 . . . . . 39 PHE N . 27500 1 243 . 1 1 43 43 GLU H H 1 8.811 0.02 . 1 . . . . . 40 GLU H . 27500 1 244 . 1 1 43 43 GLU HA H 1 4.100 0.02 . 1 . . . . . 40 GLU HA . 27500 1 245 . 1 1 43 43 GLU C C 13 178.601 0.3 . 1 . . . . . 40 GLU C . 27500 1 246 . 1 1 43 43 GLU CA C 13 58.935 0.3 . 1 . . . . . 40 GLU CA . 27500 1 247 . 1 1 43 43 GLU CB C 13 27.426 0.3 . 1 . . . . . 40 GLU CB . 27500 1 248 . 1 1 43 43 GLU N N 15 120.137 0.3 . 1 . . . . . 40 GLU N . 27500 1 249 . 1 1 44 44 ASN H H 1 8.508 0.02 . 1 . . . . . 41 ASN H . 27500 1 250 . 1 1 44 44 ASN HA H 1 4.605 0.02 . 1 . . . . . 41 ASN HA . 27500 1 251 . 1 1 44 44 ASN C C 13 178.348 0.3 . 1 . . . . . 41 ASN C . 27500 1 252 . 1 1 44 44 ASN CA C 13 54.698 0.3 . 1 . . . . . 41 ASN CA . 27500 1 253 . 1 1 44 44 ASN CB C 13 37.516 0.3 . 1 . . . . . 41 ASN CB . 27500 1 254 . 1 1 44 44 ASN N N 15 118.415 0.3 . 1 . . . . . 41 ASN N . 27500 1 255 . 1 1 45 45 ARG H H 1 7.666 0.02 . 1 . . . . . 42 ARG H . 27500 1 256 . 1 1 45 45 ARG HA H 1 4.136 0.02 . 1 . . . . . 42 ARG HA . 27500 1 257 . 1 1 45 45 ARG C C 13 178.500 0.3 . 1 . . . . . 42 ARG C . 27500 1 258 . 1 1 45 45 ARG CA C 13 59.025 0.3 . 1 . . . . . 42 ARG CA . 27500 1 259 . 1 1 45 45 ARG CB C 13 30.016 0.3 . 1 . . . . . 42 ARG CB . 27500 1 260 . 1 1 45 45 ARG N N 15 118.929 0.3 . 1 . . . . . 42 ARG N . 27500 1 261 . 1 1 46 46 LYS H H 1 7.920 0.02 . 1 . . . . . 43 LYS H . 27500 1 262 . 1 1 46 46 LYS HA H 1 4.046 0.02 . 1 . . . . . 43 LYS HA . 27500 1 263 . 1 1 46 46 LYS C C 13 177.877 0.3 . 1 . . . . . 43 LYS C . 27500 1 264 . 1 1 46 46 LYS CA C 13 57.846 0.3 . 1 . . . . . 43 LYS CA . 27500 1 265 . 1 1 46 46 LYS CB C 13 32.565 0.3 . 1 . . . . . 43 LYS CB . 27500 1 266 . 1 1 46 46 LYS N N 15 118.781 0.3 . 1 . . . . . 43 LYS N . 27500 1 267 . 1 1 47 47 ARG H H 1 8.109 0.02 . 1 . . . . . 44 ARG H . 27500 1 268 . 1 1 47 47 ARG HA H 1 4.370 0.02 . 1 . . . . . 44 ARG HA . 27500 1 269 . 1 1 47 47 ARG C C 13 175.753 0.3 . 1 . . . . . 44 ARG C . 27500 1 270 . 1 1 47 47 ARG CA C 13 55.962 0.3 . 1 . . . . . 44 ARG CA . 27500 1 271 . 1 1 47 47 ARG CB C 13 31.638 0.3 . 1 . . . . . 44 ARG CB . 27500 1 272 . 1 1 47 47 ARG N N 15 115.601 0.3 . 1 . . . . . 44 ARG N . 27500 1 273 . 1 1 48 48 GLN H H 1 7.959 0.02 . 1 . . . . . 45 GLN H . 27500 1 274 . 1 1 48 48 GLN HA H 1 4.100 0.02 . 1 . . . . . 45 GLN HA . 27500 1 275 . 1 1 48 48 GLN C C 13 175.746 0.3 . 1 . . . . . 45 GLN C . 27500 1 276 . 1 1 48 48 GLN CA C 13 57.162 0.3 . 1 . . . . . 45 GLN CA . 27500 1 277 . 1 1 48 48 GLN CB C 13 26.577 0.3 . 1 . . . . . 45 GLN CB . 27500 1 278 . 1 1 48 48 GLN N N 15 116.850 0.3 . 1 . . . . . 45 GLN N . 27500 1 279 . 1 1 49 49 THR H H 1 8.102 0.02 . 1 . . . . . 46 THR H . 27500 1 280 . 1 1 49 49 THR HA H 1 4.551 0.02 . 1 . . . . . 46 THR HA . 27500 1 281 . 1 1 49 49 THR C C 13 174.116 0.3 . 1 . . . . . 46 THR C . 27500 1 282 . 1 1 49 49 THR CA C 13 60.257 0.3 . 1 . . . . . 46 THR CA . 27500 1 283 . 1 1 49 49 THR CB C 13 71.658 0.3 . 1 . . . . . 46 THR CB . 27500 1 284 . 1 1 49 49 THR N N 15 109.933 0.3 . 1 . . . . . 46 THR N . 27500 1 285 . 1 1 50 50 SER H H 1 8.596 0.02 . 1 . . . . . 47 SER H . 27500 1 286 . 1 1 50 50 SER HA H 1 4.388 0.02 . 1 . . . . . 47 SER HA . 27500 1 287 . 1 1 50 50 SER C C 13 173.775 0.3 . 1 . . . . . 47 SER C . 27500 1 288 . 1 1 50 50 SER CA C 13 56.372 0.3 . 1 . . . . . 47 SER CA . 27500 1 289 . 1 1 50 50 SER CB C 13 63.149 0.3 . 1 . . . . . 47 SER CB . 27500 1 290 . 1 1 50 50 SER N N 15 117.715 0.3 . 1 . . . . . 47 SER N . 27500 1 291 . 1 1 51 51 ILE H H 1 7.888 0.02 . 1 . . . . . 48 ILE H . 27500 1 292 . 1 1 51 51 ILE HA H 1 3.752 0.02 . 1 . . . . . 48 ILE HA . 27500 1 293 . 1 1 51 51 ILE C C 13 176.082 0.3 . 1 . . . . . 48 ILE C . 27500 1 294 . 1 1 51 51 ILE CA C 13 61.211 0.3 . 1 . . . . . 48 ILE CA . 27500 1 295 . 1 1 51 51 ILE CB C 13 36.188 0.3 . 1 . . . . . 48 ILE CB . 27500 1 296 . 1 1 51 51 ILE N N 15 122.954 0.3 . 1 . . . . . 48 ILE N . 27500 1 297 . 1 1 52 52 LEU H H 1 7.519 0.02 . 1 . . . . . 49 LEU H . 27500 1 298 . 1 1 52 52 LEU HA H 1 4.587 0.02 . 1 . . . . . 49 LEU HA . 27500 1 299 . 1 1 52 52 LEU C C 13 175.838 0.3 . 1 . . . . . 49 LEU C . 27500 1 300 . 1 1 52 52 LEU CA C 13 53.467 0.3 . 1 . . . . . 49 LEU CA . 27500 1 301 . 1 1 52 52 LEU CB C 13 43.178 0.3 . 1 . . . . . 49 LEU CB . 27500 1 302 . 1 1 52 52 LEU N N 15 127.688 0.3 . 1 . . . . . 49 LEU N . 27500 1 303 . 1 1 53 53 ILE H H 1 9.000 0.02 . 1 . . . . . 50 ILE H . 27500 1 304 . 1 1 53 53 ILE HA H 1 4.009 0.02 . 1 . . . . . 50 ILE HA . 27500 1 305 . 1 1 53 53 ILE C C 13 176.276 0.3 . 1 . . . . . 50 ILE C . 27500 1 306 . 1 1 53 53 ILE CA C 13 62.373 0.3 . 1 . . . . . 50 ILE CA . 27500 1 307 . 1 1 53 53 ILE CB C 13 38.470 0.3 . 1 . . . . . 50 ILE CB . 27500 1 308 . 1 1 53 53 ILE N N 15 118.524 0.3 . 1 . . . . . 50 ILE N . 27500 1 309 . 1 1 54 54 GLN H H 1 9.619 0.02 . 1 . . . . . 51 GLN H . 27500 1 310 . 1 1 54 54 GLN HA H 1 4.277 0.02 . 1 . . . . . 51 GLN HA . 27500 1 311 . 1 1 54 54 GLN C C 13 175.619 0.3 . 1 . . . . . 51 GLN C . 27500 1 312 . 1 1 54 54 GLN CA C 13 57.520 0.3 . 1 . . . . . 51 GLN CA . 27500 1 313 . 1 1 54 54 GLN CB C 13 30.318 0.3 . 1 . . . . . 51 GLN CB . 27500 1 314 . 1 1 54 54 GLN N N 15 130.434 0.3 . 1 . . . . . 51 GLN N . 27500 1 315 . 1 1 55 55 LYS H H 1 7.551 0.02 . 1 . . . . . 52 LYS H . 27500 1 316 . 1 1 55 55 LYS HA H 1 4.598 0.02 . 1 . . . . . 52 LYS HA . 27500 1 317 . 1 1 55 55 LYS C C 13 174.112 0.3 . 1 . . . . . 52 LYS C . 27500 1 318 . 1 1 55 55 LYS CA C 13 55.013 0.3 . 1 . . . . . 52 LYS CA . 27500 1 319 . 1 1 55 55 LYS CB C 13 34.393 0.3 . 1 . . . . . 52 LYS CB . 27500 1 320 . 1 1 55 55 LYS N N 15 111.836 0.3 . 1 . . . . . 52 LYS N . 27500 1 321 . 1 1 56 56 SER H H 1 8.657 0.02 . 1 . . . . . 53 SER H . 27500 1 322 . 1 1 56 56 SER HA H 1 4.497 0.02 . 1 . . . . . 53 SER HA . 27500 1 323 . 1 1 56 56 SER C C 13 174.456 0.3 . 1 . . . . . 53 SER C . 27500 1 324 . 1 1 56 56 SER CA C 13 59.341 0.3 . 1 . . . . . 53 SER CA . 27500 1 325 . 1 1 56 56 SER CB C 13 63.457 0.3 . 1 . . . . . 53 SER CB . 27500 1 326 . 1 1 56 56 SER N N 15 116.817 0.3 . 1 . . . . . 53 SER N . 27500 1 327 . 1 1 57 57 GLY H H 1 8.001 0.02 . 1 . . . . . 54 GLY H . 27500 1 328 . 1 1 57 57 GLY HA2 H 1 4.292 0.02 . 1 . . . . . 54 GLY HA2 . 27500 1 329 . 1 1 57 57 GLY HA3 H 1 3.665 0.02 . 1 . . . . . 54 GLY HA3 . 27500 1 330 . 1 1 57 57 GLY CA C 13 44.939 0.3 . 1 . . . . . 54 GLY CA . 27500 1 331 . 1 1 57 57 GLY N N 15 112.880 0.3 . 1 . . . . . 54 GLY N . 27500 1 332 . 1 1 58 58 PRO HA H 1 4.363 0.02 . 1 . . . . . 55 PRO HA . 27500 1 333 . 1 1 58 58 PRO CA C 13 61.899 0.3 . 1 . . . . . 55 PRO CA . 27500 1 334 . 1 1 58 58 PRO CB C 13 31.586 0.3 . 1 . . . . . 55 PRO CB . 27500 1 335 . 1 1 59 59 CYS H H 1 8.132 0.02 . 1 . . . . . 56 CYS H . 27500 1 336 . 1 1 59 59 CYS HA H 1 4.262 0.02 . 1 . . . . . 56 CYS HA . 27500 1 337 . 1 1 59 59 CYS CA C 13 56.025 0.3 . 1 . . . . . 56 CYS CA . 27500 1 338 . 1 1 59 59 CYS CB C 13 38.147 0.3 . 1 . . . . . 56 CYS CB . 27500 1 339 . 1 1 59 59 CYS N N 15 122.869 0.3 . 1 . . . . . 56 CYS N . 27500 1 stop_ save_