################################### # 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 52513 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Small hydrophobic protein in TFE sample' _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' . . . 52513 1 2 '2D 1H-13C HSQC' . . . 52513 1 3 '3D HNCO' . . . 52513 1 4 '3D HNCACO' . . . 52513 1 5 '3D HNCACB' . . . 52513 1 6 '3D HN(CO)CACB' . . . 52513 1 7 '3D HNCA' . . . 52513 1 8 '3D HN(CO)CA' . . . 52513 1 9 '3D 15N-separated NOESY' . . . 52513 1 10 '3D HCCH-TOCSY' . . . 52513 1 11 '3D (H)CCH-TOCSY' . . . 52513 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 . . 52513 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 3 3 PRO HA H 1 4.506 0.000 . 1 . . . . . 3 PRO HA . 52513 1 2 . 1 . 1 3 3 PRO C C 13 176.130 0.012 . 1 . . . . . 3 PRO C . 52513 1 3 . 1 . 1 3 3 PRO CA C 13 63.645 0.030 . 1 . . . . . 3 PRO CA . 52513 1 4 . 1 . 1 3 3 PRO CB C 13 31.641 0.019 . 1 . . . . . 3 PRO CB . 52513 1 5 . 1 . 1 4 4 ALA H H 1 7.757 0.002 . 1 . . . . . 4 ALA H . 52513 1 6 . 1 . 1 4 4 ALA HA H 1 4.365 0.000 . 1 . . . . . 4 ALA HA . 52513 1 7 . 1 . 1 4 4 ALA HB1 H 1 1.409 0.002 . 1 . . . . . 4 ALA HB1 . 52513 1 8 . 1 . 1 4 4 ALA HB2 H 1 1.409 0.002 . 1 . . . . . 4 ALA HB2 . 52513 1 9 . 1 . 1 4 4 ALA HB3 H 1 1.409 0.002 . 1 . . . . . 4 ALA HB3 . 52513 1 10 . 1 . 1 4 4 ALA C C 13 177.003 0.003 . 1 . . . . . 4 ALA C . 52513 1 11 . 1 . 1 4 4 ALA CA C 13 52.612 0.054 . 1 . . . . . 4 ALA CA . 52513 1 12 . 1 . 1 4 4 ALA CB C 13 18.695 0.034 . 1 . . . . . 4 ALA CB . 52513 1 13 . 1 . 1 4 4 ALA N N 15 122.081 0.008 . 1 . . . . . 4 ALA N . 52513 1 14 . 1 . 1 5 5 ILE H H 1 7.378 0.004 . 1 . . . . . 5 ILE H . 52513 1 15 . 1 . 1 5 5 ILE HA H 1 4.236 0.003 . 1 . . . . . 5 ILE HA . 52513 1 16 . 1 . 1 5 5 ILE HB H 1 1.921 0.000 . 1 . . . . . 5 ILE HB . 52513 1 17 . 1 . 1 5 5 ILE C C 13 175.108 0.006 . 1 . . . . . 5 ILE C . 52513 1 18 . 1 . 1 5 5 ILE CA C 13 60.836 0.029 . 1 . . . . . 5 ILE CA . 52513 1 19 . 1 . 1 5 5 ILE CB C 13 38.987 0.035 . 1 . . . . . 5 ILE CB . 52513 1 20 . 1 . 1 5 5 ILE N N 15 117.802 0.028 . 1 . . . . . 5 ILE N . 52513 1 21 . 1 . 1 6 6 GLN H H 1 7.684 0.004 . 1 . . . . . 6 GLN H . 52513 1 22 . 1 . 1 6 6 GLN HA H 1 4.761 0.002 . 1 . . . . . 6 GLN HA . 52513 1 23 . 1 . 1 6 6 GLN HB2 H 1 2.166 0.000 . 1 . . . . . 6 GLN HB2 . 52513 1 24 . 1 . 1 6 6 GLN HG2 H 1 2.413 0.000 . 1 . . . . . 6 GLN HG2 . 52513 1 25 . 1 . 1 6 6 GLN C C 13 173.552 0.000 . 1 . . . . . 6 GLN C . 52513 1 26 . 1 . 1 6 6 GLN CA C 13 53.464 0.014 . 1 . . . . . 6 GLN CA . 52513 1 27 . 1 . 1 6 6 GLN CB C 13 29.406 0.047 . 1 . . . . . 6 GLN CB . 52513 1 28 . 1 . 1 6 6 GLN CG C 13 33.377 0.000 . 1 . . . . . 6 GLN CG . 52513 1 29 . 1 . 1 6 6 GLN N N 15 123.780 0.019 . 1 . . . . . 6 GLN N . 52513 1 30 . 1 . 1 8 8 PRO C C 13 177.767 0.024 . 1 . . . . . 8 PRO C . 52513 1 31 . 1 . 1 8 8 PRO CA C 13 63.920 0.027 . 1 . . . . . 8 PRO CA . 52513 1 32 . 1 . 1 8 8 PRO CB C 13 30.589 0.006 . 1 . . . . . 8 PRO CB . 52513 1 33 . 1 . 1 9 9 LEU H H 1 7.706 0.003 . 1 . . . . . 9 LEU H . 52513 1 34 . 1 . 1 9 9 LEU C C 13 177.882 0.011 . 1 . . . . . 9 LEU C . 52513 1 35 . 1 . 1 9 9 LEU CA C 13 57.547 0.051 . 1 . . . . . 9 LEU CA . 52513 1 36 . 1 . 1 9 9 LEU CB C 13 42.146 0.027 . 1 . . . . . 9 LEU CB . 52513 1 37 . 1 . 1 9 9 LEU N N 15 121.198 0.026 . 1 . . . . . 9 LEU N . 52513 1 38 . 1 . 1 10 10 TYR H H 1 7.319 0.004 . 1 . . . . . 10 TYR H . 52513 1 39 . 1 . 1 10 10 TYR HA H 1 4.408 0.000 . 1 . . . . . 10 TYR HA . 52513 1 40 . 1 . 1 10 10 TYR C C 13 176.810 0.009 . 1 . . . . . 10 TYR C . 52513 1 41 . 1 . 1 10 10 TYR CA C 13 59.586 0.039 . 1 . . . . . 10 TYR CA . 52513 1 42 . 1 . 1 10 10 TYR CB C 13 37.742 0.045 . 1 . . . . . 10 TYR CB . 52513 1 43 . 1 . 1 10 10 TYR N N 15 116.301 0.046 . 1 . . . . . 10 TYR N . 52513 1 44 . 1 . 1 11 11 LEU H H 1 7.521 0.004 . 1 . . . . . 11 LEU H . 52513 1 45 . 1 . 1 11 11 LEU C C 13 178.084 0.005 . 1 . . . . . 11 LEU C . 52513 1 46 . 1 . 1 11 11 LEU CA C 13 57.630 0.028 . 1 . . . . . 11 LEU CA . 52513 1 47 . 1 . 1 11 11 LEU CB C 13 41.943 0.012 . 1 . . . . . 11 LEU CB . 52513 1 48 . 1 . 1 11 11 LEU N N 15 119.647 0.048 . 1 . . . . . 11 LEU N . 52513 1 49 . 1 . 1 12 12 THR H H 1 7.541 0.003 . 1 . . . . . 12 THR H . 52513 1 50 . 1 . 1 12 12 THR C C 13 175.358 0.011 . 1 . . . . . 12 THR C . 52513 1 51 . 1 . 1 12 12 THR CA C 13 66.587 0.069 . 1 . . . . . 12 THR CA . 52513 1 52 . 1 . 1 12 12 THR CB C 13 69.315 0.000 . 1 . . . . . 12 THR CB . 52513 1 53 . 1 . 1 12 12 THR N N 15 112.928 0.038 . 1 . . . . . 12 THR N . 52513 1 54 . 1 . 1 13 13 PHE H H 1 7.591 0.002 . 1 . . . . . 13 PHE H . 52513 1 55 . 1 . 1 13 13 PHE HA H 1 4.422 0.001 . 1 . . . . . 13 PHE HA . 52513 1 56 . 1 . 1 13 13 PHE C C 13 176.827 0.006 . 1 . . . . . 13 PHE C . 52513 1 57 . 1 . 1 13 13 PHE CA C 13 60.582 0.047 . 1 . . . . . 13 PHE CA . 52513 1 58 . 1 . 1 13 13 PHE CB C 13 38.638 0.032 . 1 . . . . . 13 PHE CB . 52513 1 59 . 1 . 1 13 13 PHE N N 15 120.108 0.018 . 1 . . . . . 13 PHE N . 52513 1 60 . 1 . 1 14 14 LEU H H 1 7.689 0.003 . 1 . . . . . 14 LEU H . 52513 1 61 . 1 . 1 14 14 LEU C C 13 178.644 0.036 . 1 . . . . . 14 LEU C . 52513 1 62 . 1 . 1 14 14 LEU CA C 13 58.173 0.005 . 1 . . . . . 14 LEU CA . 52513 1 63 . 1 . 1 14 14 LEU CB C 13 41.804 0.132 . 1 . . . . . 14 LEU CB . 52513 1 64 . 1 . 1 14 14 LEU N N 15 118.777 0.035 . 1 . . . . . 14 LEU N . 52513 1 65 . 1 . 1 15 15 LEU H H 1 7.877 0.003 . 1 . . . . . 15 LEU H . 52513 1 66 . 1 . 1 15 15 LEU C C 13 178.597 0.002 . 1 . . . . . 15 LEU C . 52513 1 67 . 1 . 1 15 15 LEU CA C 13 58.108 0.000 . 1 . . . . . 15 LEU CA . 52513 1 68 . 1 . 1 15 15 LEU CB C 13 41.650 0.043 . 1 . . . . . 15 LEU CB . 52513 1 69 . 1 . 1 15 15 LEU N N 15 118.368 0.020 . 1 . . . . . 15 LEU N . 52513 1 70 . 1 . 1 16 16 LEU H H 1 7.755 0.005 . 1 . . . . . 16 LEU H . 52513 1 71 . 1 . 1 16 16 LEU C C 13 179.460 0.008 . 1 . . . . . 16 LEU C . 52513 1 72 . 1 . 1 16 16 LEU CA C 13 58.194 0.046 . 1 . . . . . 16 LEU CA . 52513 1 73 . 1 . 1 16 16 LEU CB C 13 41.654 0.000 . 1 . . . . . 16 LEU CB . 52513 1 74 . 1 . 1 16 16 LEU N N 15 118.796 0.064 . 1 . . . . . 16 LEU N . 52513 1 75 . 1 . 1 17 17 ILE H H 1 7.824 0.003 . 1 . . . . . 17 ILE H . 52513 1 76 . 1 . 1 17 17 ILE C C 13 177.751 0.002 . 1 . . . . . 17 ILE C . 52513 1 77 . 1 . 1 17 17 ILE CA C 13 64.748 0.030 . 1 . . . . . 17 ILE CA . 52513 1 78 . 1 . 1 17 17 ILE CB C 13 37.488 0.022 . 1 . . . . . 17 ILE CB . 52513 1 79 . 1 . 1 17 17 ILE N N 15 120.181 0.044 . 1 . . . . . 17 ILE N . 52513 1 80 . 1 . 1 18 18 LEU H H 1 8.102 0.005 . 1 . . . . . 18 LEU H . 52513 1 81 . 1 . 1 18 18 LEU C C 13 178.768 0.010 . 1 . . . . . 18 LEU C . 52513 1 82 . 1 . 1 18 18 LEU CA C 13 58.565 0.052 . 1 . . . . . 18 LEU CA . 52513 1 83 . 1 . 1 18 18 LEU CB C 13 41.643 0.057 . 1 . . . . . 18 LEU CB . 52513 1 84 . 1 . 1 18 18 LEU N N 15 120.916 0.028 . 1 . . . . . 18 LEU N . 52513 1 85 . 1 . 1 19 19 LEU H H 1 8.301 0.006 . 1 . . . . . 19 LEU H . 52513 1 86 . 1 . 1 19 19 LEU C C 13 178.362 0.009 . 1 . . . . . 19 LEU C . 52513 1 87 . 1 . 1 19 19 LEU CA C 13 58.442 0.126 . 1 . . . . . 19 LEU CA . 52513 1 88 . 1 . 1 19 19 LEU N N 15 118.573 0.033 . 1 . . . . . 19 LEU N . 52513 1 89 . 1 . 1 20 20 TYR H H 1 8.017 0.003 . 1 . . . . . 20 TYR H . 52513 1 90 . 1 . 1 20 20 TYR C C 13 179.141 0.026 . 1 . . . . . 20 TYR C . 52513 1 91 . 1 . 1 20 20 TYR CA C 13 61.787 0.032 . 1 . . . . . 20 TYR CA . 52513 1 92 . 1 . 1 20 20 TYR CB C 13 38.025 0.000 . 1 . . . . . 20 TYR CB . 52513 1 93 . 1 . 1 20 20 TYR N N 15 118.946 0.030 . 1 . . . . . 20 TYR N . 52513 1 94 . 1 . 1 21 21 LEU H H 1 8.568 0.004 . 1 . . . . . 21 LEU H . 52513 1 95 . 1 . 1 21 21 LEU C C 13 178.823 0.007 . 1 . . . . . 21 LEU C . 52513 1 96 . 1 . 1 21 21 LEU CA C 13 58.654 0.039 . 1 . . . . . 21 LEU CA . 52513 1 97 . 1 . 1 21 21 LEU CB C 13 41.698 0.058 . 1 . . . . . 21 LEU CB . 52513 1 98 . 1 . 1 21 21 LEU N N 15 123.396 0.042 . 1 . . . . . 21 LEU N . 52513 1 99 . 1 . 1 22 22 ILE H H 1 8.483 0.002 . 1 . . . . . 22 ILE H . 52513 1 100 . 1 . 1 22 22 ILE C C 13 178.190 0.005 . 1 . . . . . 22 ILE C . 52513 1 101 . 1 . 1 22 22 ILE CA C 13 65.598 0.041 . 1 . . . . . 22 ILE CA . 52513 1 102 . 1 . 1 22 22 ILE N N 15 120.708 0.012 . 1 . . . . . 22 ILE N . 52513 1 103 . 1 . 1 23 23 ILE H H 1 8.578 0.003 . 1 . . . . . 23 ILE H . 52513 1 104 . 1 . 1 23 23 ILE C C 13 177.829 0.019 . 1 . . . . . 23 ILE C . 52513 1 105 . 1 . 1 23 23 ILE CA C 13 65.520 0.027 . 1 . . . . . 23 ILE CA . 52513 1 106 . 1 . 1 23 23 ILE N N 15 120.188 0.051 . 1 . . . . . 23 ILE N . 52513 1 107 . 1 . 1 24 24 THR H H 1 7.909 0.003 . 1 . . . . . 24 THR H . 52513 1 108 . 1 . 1 24 24 THR HA H 1 4.184 0.003 . 1 . . . . . 24 THR HA . 52513 1 109 . 1 . 1 24 24 THR C C 13 176.165 0.007 . 1 . . . . . 24 THR C . 52513 1 110 . 1 . 1 24 24 THR CA C 13 67.331 0.074 . 1 . . . . . 24 THR CA . 52513 1 111 . 1 . 1 24 24 THR N N 15 114.504 0.043 . 1 . . . . . 24 THR N . 52513 1 112 . 1 . 1 25 25 LEU H H 1 8.029 0.002 . 1 . . . . . 25 LEU H . 52513 1 113 . 1 . 1 25 25 LEU C C 13 178.158 0.007 . 1 . . . . . 25 LEU C . 52513 1 114 . 1 . 1 25 25 LEU CA C 13 58.423 0.060 . 1 . . . . . 25 LEU CA . 52513 1 115 . 1 . 1 25 25 LEU CB C 13 42.013 0.097 . 1 . . . . . 25 LEU CB . 52513 1 116 . 1 . 1 25 25 LEU N N 15 122.925 0.035 . 1 . . . . . 25 LEU N . 52513 1 117 . 1 . 1 26 26 TYR H H 1 8.335 0.003 . 1 . . . . . 26 TYR H . 52513 1 118 . 1 . 1 26 26 TYR C C 13 177.652 0.021 . 1 . . . . . 26 TYR C . 52513 1 119 . 1 . 1 26 26 TYR CA C 13 61.768 0.030 . 1 . . . . . 26 TYR CA . 52513 1 120 . 1 . 1 26 26 TYR CB C 13 38.193 0.036 . 1 . . . . . 26 TYR CB . 52513 1 121 . 1 . 1 26 26 TYR N N 15 119.579 0.031 . 1 . . . . . 26 TYR N . 52513 1 122 . 1 . 1 27 27 VAL H H 1 8.515 0.004 . 1 . . . . . 27 VAL H . 52513 1 123 . 1 . 1 27 27 VAL C C 13 177.475 0.005 . 1 . . . . . 27 VAL C . 52513 1 124 . 1 . 1 27 27 VAL CA C 13 67.291 0.059 . 1 . . . . . 27 VAL CA . 52513 1 125 . 1 . 1 27 27 VAL N N 15 118.983 0.018 . 1 . . . . . 27 VAL N . 52513 1 126 . 1 . 1 28 28 TRP H H 1 8.255 0.006 . 1 . . . . . 28 TRP H . 52513 1 127 . 1 . 1 28 28 TRP C C 13 179.984 0.005 . 1 . . . . . 28 TRP C . 52513 1 128 . 1 . 1 28 28 TRP CA C 13 61.401 0.054 . 1 . . . . . 28 TRP CA . 52513 1 129 . 1 . 1 28 28 TRP CB C 13 28.654 0.038 . 1 . . . . . 28 TRP CB . 52513 1 130 . 1 . 1 28 28 TRP N N 15 120.542 0.020 . 1 . . . . . 28 TRP N . 52513 1 131 . 1 . 1 29 29 ILE H H 1 8.759 0.002 . 1 . . . . . 29 ILE H . 52513 1 132 . 1 . 1 29 29 ILE C C 13 177.605 0.017 . 1 . . . . . 29 ILE C . 52513 1 133 . 1 . 1 29 29 ILE CA C 13 66.293 0.038 . 1 . . . . . 29 ILE CA . 52513 1 134 . 1 . 1 29 29 ILE N N 15 123.429 0.010 . 1 . . . . . 29 ILE N . 52513 1 135 . 1 . 1 30 30 ILE H H 1 8.331 0.003 . 1 . . . . . 30 ILE H . 52513 1 136 . 1 . 1 30 30 ILE C C 13 180.775 0.011 . 1 . . . . . 30 ILE C . 52513 1 137 . 1 . 1 30 30 ILE CA C 13 64.921 0.045 . 1 . . . . . 30 ILE CA . 52513 1 138 . 1 . 1 30 30 ILE N N 15 120.703 0.033 . 1 . . . . . 30 ILE N . 52513 1 139 . 1 . 1 31 31 LEU H H 1 9.060 0.003 . 1 . . . . . 31 LEU H . 52513 1 140 . 1 . 1 31 31 LEU C C 13 179.060 0.000 . 1 . . . . . 31 LEU C . 52513 1 141 . 1 . 1 31 31 LEU CA C 13 58.811 0.012 . 1 . . . . . 31 LEU CA . 52513 1 142 . 1 . 1 31 31 LEU N N 15 124.125 0.029 . 1 . . . . . 31 LEU N . 52513 1 143 . 1 . 1 32 32 THR H H 1 8.118 0.004 . 1 . . . . . 32 THR H . 52513 1 144 . 1 . 1 32 32 THR C C 13 176.771 0.000 . 1 . . . . . 32 THR C . 52513 1 145 . 1 . 1 32 32 THR CA C 13 67.555 0.000 . 1 . . . . . 32 THR CA . 52513 1 146 . 1 . 1 32 32 THR N N 15 116.173 0.022 . 1 . . . . . 32 THR N . 52513 1 147 . 1 . 1 33 33 VAL H H 1 8.853 0.006 . 1 . . . . . 33 VAL H . 52513 1 148 . 1 . 1 33 33 VAL C C 13 179.767 0.001 . 1 . . . . . 33 VAL C . 52513 1 149 . 1 . 1 33 33 VAL CA C 13 67.178 0.030 . 1 . . . . . 33 VAL CA . 52513 1 150 . 1 . 1 33 33 VAL N N 15 122.279 0.015 . 1 . . . . . 33 VAL N . 52513 1 151 . 1 . 1 34 34 THR H H 1 8.343 0.003 . 1 . . . . . 34 THR H . 52513 1 152 . 1 . 1 34 34 THR C C 13 175.812 0.000 . 1 . . . . . 34 THR C . 52513 1 153 . 1 . 1 34 34 THR CA C 13 67.788 0.089 . 1 . . . . . 34 THR CA . 52513 1 154 . 1 . 1 34 34 THR N N 15 119.759 0.077 . 1 . . . . . 34 THR N . 52513 1 155 . 1 . 1 35 35 TYR H H 1 8.427 0.002 . 1 . . . . . 35 TYR H . 52513 1 156 . 1 . 1 35 35 TYR C C 13 177.189 0.018 . 1 . . . . . 35 TYR C . 52513 1 157 . 1 . 1 35 35 TYR CA C 13 61.919 0.039 . 1 . . . . . 35 TYR CA . 52513 1 158 . 1 . 1 35 35 TYR N N 15 123.411 0.017 . 1 . . . . . 35 TYR N . 52513 1 159 . 1 . 1 36 36 LYS H H 1 8.498 0.004 . 1 . . . . . 36 LYS H . 52513 1 160 . 1 . 1 36 36 LYS C C 13 179.297 0.017 . 1 . . . . . 36 LYS C . 52513 1 161 . 1 . 1 36 36 LYS CA C 13 60.186 0.027 . 1 . . . . . 36 LYS CA . 52513 1 162 . 1 . 1 36 36 LYS N N 15 117.281 0.030 . 1 . . . . . 36 LYS N . 52513 1 163 . 1 . 1 37 37 THR H H 1 8.042 0.005 . 1 . . . . . 37 THR H . 52513 1 164 . 1 . 1 37 37 THR C C 13 175.802 0.001 . 1 . . . . . 37 THR C . 52513 1 165 . 1 . 1 37 37 THR CA C 13 66.923 0.063 . 1 . . . . . 37 THR CA . 52513 1 166 . 1 . 1 37 37 THR N N 15 115.311 0.019 . 1 . . . . . 37 THR N . 52513 1 167 . 1 . 1 38 38 ALA H H 1 8.254 0.004 . 1 . . . . . 38 ALA H . 52513 1 168 . 1 . 1 38 38 ALA C C 13 180.335 0.012 . 1 . . . . . 38 ALA C . 52513 1 169 . 1 . 1 38 38 ALA CA C 13 55.825 0.026 . 1 . . . . . 38 ALA CA . 52513 1 170 . 1 . 1 38 38 ALA N N 15 126.944 0.040 . 1 . . . . . 38 ALA N . 52513 1 171 . 1 . 1 39 39 VAL H H 1 8.197 0.004 . 1 . . . . . 39 VAL H . 52513 1 172 . 1 . 1 39 39 VAL C C 13 177.954 0.009 . 1 . . . . . 39 VAL C . 52513 1 173 . 1 . 1 39 39 VAL CA C 13 66.463 0.046 . 1 . . . . . 39 VAL CA . 52513 1 174 . 1 . 1 39 39 VAL CB C 13 31.515 0.023 . 1 . . . . . 39 VAL CB . 52513 1 175 . 1 . 1 39 39 VAL N N 15 118.257 0.047 . 1 . . . . . 39 VAL N . 52513 1 176 . 1 . 1 40 40 ARG H H 1 7.715 0.004 . 1 . . . . . 40 ARG H . 52513 1 177 . 1 . 1 40 40 ARG C C 13 178.291 0.006 . 1 . . . . . 40 ARG C . 52513 1 178 . 1 . 1 40 40 ARG CA C 13 59.596 0.048 . 1 . . . . . 40 ARG CA . 52513 1 179 . 1 . 1 40 40 ARG CB C 13 29.845 0.000 . 1 . . . . . 40 ARG CB . 52513 1 180 . 1 . 1 40 40 ARG N N 15 119.842 0.035 . 1 . . . . . 40 ARG N . 52513 1 181 . 1 . 1 41 41 HIS H H 1 8.174 0.007 . 1 . . . . . 41 HIS H . 52513 1 182 . 1 . 1 41 41 HIS C C 13 177.104 0.015 . 1 . . . . . 41 HIS C . 52513 1 183 . 1 . 1 41 41 HIS CA C 13 59.976 0.060 . 1 . . . . . 41 HIS CA . 52513 1 184 . 1 . 1 41 41 HIS CB C 13 29.690 0.000 . 1 . . . . . 41 HIS CB . 52513 1 185 . 1 . 1 41 41 HIS N N 15 117.931 0.054 . 1 . . . . . 41 HIS N . 52513 1 186 . 1 . 1 42 42 ALA H H 1 8.261 0.003 . 1 . . . . . 42 ALA H . 52513 1 187 . 1 . 1 42 42 ALA C C 13 179.945 0.007 . 1 . . . . . 42 ALA C . 52513 1 188 . 1 . 1 42 42 ALA CA C 13 55.357 0.094 . 1 . . . . . 42 ALA CA . 52513 1 189 . 1 . 1 42 42 ALA CB C 13 17.626 0.010 . 1 . . . . . 42 ALA CB . 52513 1 190 . 1 . 1 42 42 ALA N N 15 122.664 0.020 . 1 . . . . . 42 ALA N . 52513 1 191 . 1 . 1 43 43 ALA H H 1 8.324 0.003 . 1 . . . . . 43 ALA H . 52513 1 192 . 1 . 1 43 43 ALA C C 13 180.341 0.005 . 1 . . . . . 43 ALA C . 52513 1 193 . 1 . 1 43 43 ALA CA C 13 55.209 0.118 . 1 . . . . . 43 ALA CA . 52513 1 194 . 1 . 1 43 43 ALA CB C 13 17.765 0.027 . 1 . . . . . 43 ALA CB . 52513 1 195 . 1 . 1 43 43 ALA N N 15 121.022 0.028 . 1 . . . . . 43 ALA N . 52513 1 196 . 1 . 1 44 44 LEU H H 1 7.971 0.004 . 1 . . . . . 44 LEU H . 52513 1 197 . 1 . 1 44 44 LEU C C 13 179.877 0.001 . 1 . . . . . 44 LEU C . 52513 1 198 . 1 . 1 44 44 LEU CA C 13 57.798 0.006 . 1 . . . . . 44 LEU CA . 52513 1 199 . 1 . 1 44 44 LEU CB C 13 41.761 0.003 . 1 . . . . . 44 LEU CB . 52513 1 200 . 1 . 1 44 44 LEU N N 15 119.303 0.031 . 1 . . . . . 44 LEU N . 52513 1 201 . 1 . 1 45 45 TYR H H 1 8.396 0.012 . 1 . . . . . 45 TYR H . 52513 1 202 . 1 . 1 45 45 TYR HA H 1 4.262 0.000 . 1 . . . . . 45 TYR HA . 52513 1 203 . 1 . 1 45 45 TYR C C 13 178.080 0.011 . 1 . . . . . 45 TYR C . 52513 1 204 . 1 . 1 45 45 TYR CA C 13 61.260 0.033 . 1 . . . . . 45 TYR CA . 52513 1 205 . 1 . 1 45 45 TYR CB C 13 38.037 0.005 . 1 . . . . . 45 TYR CB . 52513 1 206 . 1 . 1 45 45 TYR N N 15 121.653 0.034 . 1 . . . . . 45 TYR N . 52513 1 207 . 1 . 1 46 46 GLN H H 1 8.336 0.003 . 1 . . . . . 46 GLN H . 52513 1 208 . 1 . 1 46 46 GLN C C 13 177.839 0.000 . 1 . . . . . 46 GLN C . 52513 1 209 . 1 . 1 46 46 GLN CA C 13 59.080 0.042 . 1 . . . . . 46 GLN CA . 52513 1 210 . 1 . 1 46 46 GLN CB C 13 28.623 0.025 . 1 . . . . . 46 GLN CB . 52513 1 211 . 1 . 1 46 46 GLN N N 15 118.936 0.018 . 1 . . . . . 46 GLN N . 52513 1 212 . 1 . 1 47 47 ARG H H 1 8.026 0.004 . 1 . . . . . 47 ARG H . 52513 1 213 . 1 . 1 47 47 ARG C C 13 178.010 0.004 . 1 . . . . . 47 ARG C . 52513 1 214 . 1 . 1 47 47 ARG CA C 13 58.508 0.019 . 1 . . . . . 47 ARG CA . 52513 1 215 . 1 . 1 47 47 ARG CB C 13 29.871 0.000 . 1 . . . . . 47 ARG CB . 52513 1 216 . 1 . 1 47 47 ARG N N 15 118.225 0.015 . 1 . . . . . 47 ARG N . 52513 1 217 . 1 . 1 48 48 SER H H 1 8.010 0.003 . 1 . . . . . 48 SER H . 52513 1 218 . 1 . 1 48 48 SER C C 13 175.189 0.000 . 1 . . . . . 48 SER C . 52513 1 219 . 1 . 1 48 48 SER CA C 13 61.228 0.026 . 1 . . . . . 48 SER CA . 52513 1 220 . 1 . 1 48 48 SER CB C 13 63.236 0.023 . 1 . . . . . 48 SER CB . 52513 1 221 . 1 . 1 48 48 SER N N 15 115.540 0.013 . 1 . . . . . 48 SER N . 52513 1 222 . 1 . 1 49 49 PHE H H 1 8.026 0.003 . 1 . . . . . 49 PHE H . 52513 1 223 . 1 . 1 49 49 PHE HA H 1 4.320 0.000 . 1 . . . . . 49 PHE HA . 52513 1 224 . 1 . 1 49 49 PHE HB2 H 1 3.002 0.000 . 1 . . . . . 49 PHE HB2 . 52513 1 225 . 1 . 1 49 49 PHE C C 13 177.293 0.004 . 1 . . . . . 49 PHE C . 52513 1 226 . 1 . 1 49 49 PHE CA C 13 60.386 0.033 . 1 . . . . . 49 PHE CA . 52513 1 227 . 1 . 1 49 49 PHE CB C 13 39.133 0.068 . 1 . . . . . 49 PHE CB . 52513 1 228 . 1 . 1 49 49 PHE N N 15 122.294 0.016 . 1 . . . . . 49 PHE N . 52513 1 229 . 1 . 1 50 50 PHE H H 1 8.006 0.003 . 1 . . . . . 50 PHE H . 52513 1 230 . 1 . 1 50 50 PHE HA H 1 4.338 0.003 . 1 . . . . . 50 PHE HA . 52513 1 231 . 1 . 1 50 50 PHE HB2 H 1 3.162 0.000 . 1 . . . . . 50 PHE HB2 . 52513 1 232 . 1 . 1 50 50 PHE C C 13 176.693 0.006 . 1 . . . . . 50 PHE C . 52513 1 233 . 1 . 1 50 50 PHE CA C 13 59.956 0.034 . 1 . . . . . 50 PHE CA . 52513 1 234 . 1 . 1 50 50 PHE CB C 13 38.850 0.027 . 1 . . . . . 50 PHE CB . 52513 1 235 . 1 . 1 50 50 PHE N N 15 119.940 0.028 . 1 . . . . . 50 PHE N . 52513 1 236 . 1 . 1 51 51 HIS H H 1 7.916 0.003 . 1 . . . . . 51 HIS H . 52513 1 237 . 1 . 1 51 51 HIS C C 13 176.109 0.007 . 1 . . . . . 51 HIS C . 52513 1 238 . 1 . 1 51 51 HIS CA C 13 58.412 0.023 . 1 . . . . . 51 HIS CA . 52513 1 239 . 1 . 1 51 51 HIS CB C 13 29.557 0.000 . 1 . . . . . 51 HIS CB . 52513 1 240 . 1 . 1 51 51 HIS N N 15 118.908 0.013 . 1 . . . . . 51 HIS N . 52513 1 241 . 1 . 1 52 52 TRP H H 1 7.963 0.004 . 1 . . . . . 52 TRP H . 52513 1 242 . 1 . 1 52 52 TRP HA H 1 4.514 0.003 . 1 . . . . . 52 TRP HA . 52513 1 243 . 1 . 1 52 52 TRP HB2 H 1 3.318 0.000 . 1 . . . . . 52 TRP HB2 . 52513 1 244 . 1 . 1 52 52 TRP C C 13 177.594 0.007 . 1 . . . . . 52 TRP C . 52513 1 245 . 1 . 1 52 52 TRP CA C 13 59.205 0.063 . 1 . . . . . 52 TRP CA . 52513 1 246 . 1 . 1 52 52 TRP CB C 13 29.204 0.050 . 1 . . . . . 52 TRP CB . 52513 1 247 . 1 . 1 52 52 TRP N N 15 120.601 0.017 . 1 . . . . . 52 TRP N . 52513 1 248 . 1 . 1 53 53 SER H H 1 7.933 0.004 . 1 . . . . . 53 SER H . 52513 1 249 . 1 . 1 53 53 SER C C 13 174.932 0.006 . 1 . . . . . 53 SER C . 52513 1 250 . 1 . 1 53 53 SER CA C 13 60.151 0.026 . 1 . . . . . 53 SER CA . 52513 1 251 . 1 . 1 53 53 SER CB C 13 63.394 0.000 . 1 . . . . . 53 SER CB . 52513 1 252 . 1 . 1 53 53 SER N N 15 115.611 0.017 . 1 . . . . . 53 SER N . 52513 1 253 . 1 . 1 54 54 PHE H H 1 7.772 0.003 . 1 . . . . . 54 PHE H . 52513 1 254 . 1 . 1 54 54 PHE HA H 1 4.422 0.003 . 1 . . . . . 54 PHE HA . 52513 1 255 . 1 . 1 54 54 PHE HB2 H 1 3.118 0.000 . 1 . . . . . 54 PHE HB2 . 52513 1 256 . 1 . 1 54 54 PHE C C 13 176.312 0.007 . 1 . . . . . 54 PHE C . 52513 1 257 . 1 . 1 54 54 PHE CA C 13 59.271 0.049 . 1 . . . . . 54 PHE CA . 52513 1 258 . 1 . 1 54 54 PHE CB C 13 39.239 0.031 . 1 . . . . . 54 PHE CB . 52513 1 259 . 1 . 1 54 54 PHE N N 15 121.796 0.030 . 1 . . . . . 54 PHE N . 52513 1 260 . 1 . 1 55 55 ASP H H 1 7.922 0.003 . 1 . . . . . 55 ASP H . 52513 1 261 . 1 . 1 55 55 ASP HA H 1 4.556 0.003 . 1 . . . . . 55 ASP HA . 52513 1 262 . 1 . 1 55 55 ASP HB2 H 1 2.614 0.000 . 1 . . . . . 55 ASP HB2 . 52513 1 263 . 1 . 1 55 55 ASP C C 13 176.112 0.002 . 1 . . . . . 55 ASP C . 52513 1 264 . 1 . 1 55 55 ASP CA C 13 54.844 0.100 . 1 . . . . . 55 ASP CA . 52513 1 265 . 1 . 1 55 55 ASP CB C 13 40.936 0.022 . 1 . . . . . 55 ASP CB . 52513 1 266 . 1 . 1 55 55 ASP N N 15 119.513 0.025 . 1 . . . . . 55 ASP N . 52513 1 267 . 1 . 1 56 56 HIS H H 1 7.730 0.005 . 1 . . . . . 56 HIS H . 52513 1 268 . 1 . 1 56 56 HIS HA H 1 4.592 0.004 . 1 . . . . . 56 HIS HA . 52513 1 269 . 1 . 1 56 56 HIS HB2 H 1 3.233 0.000 . 1 . . . . . 56 HIS HB2 . 52513 1 270 . 1 . 1 56 56 HIS C C 13 174.231 0.009 . 1 . . . . . 56 HIS C . 52513 1 271 . 1 . 1 56 56 HIS CA C 13 56.123 0.067 . 1 . . . . . 56 HIS CA . 52513 1 272 . 1 . 1 56 56 HIS CB C 13 28.905 0.026 . 1 . . . . . 56 HIS CB . 52513 1 273 . 1 . 1 56 56 HIS N N 15 117.781 0.018 . 1 . . . . . 56 HIS N . 52513 1 274 . 1 . 1 57 57 SER H H 1 7.867 0.003 . 1 . . . . . 57 SER H . 52513 1 275 . 1 . 1 57 57 SER HA H 1 4.477 0.000 . 1 . . . . . 57 SER HA . 52513 1 276 . 1 . 1 57 57 SER C C 13 173.352 0.014 . 1 . . . . . 57 SER C . 52513 1 277 . 1 . 1 57 57 SER CA C 13 58.706 0.076 . 1 . . . . . 57 SER CA . 52513 1 278 . 1 . 1 57 57 SER CB C 13 64.231 0.021 . 1 . . . . . 57 SER CB . 52513 1 279 . 1 . 1 57 57 SER N N 15 116.222 0.014 . 1 . . . . . 57 SER N . 52513 1 280 . 1 . 1 58 58 LEU H H 1 7.405 0.002 . 1 . . . . . 58 LEU H . 52513 1 281 . 1 . 1 58 58 LEU HA H 1 4.274 0.003 . 1 . . . . . 58 LEU HA . 52513 1 282 . 1 . 1 58 58 LEU HB2 H 1 1.632 0.000 . 1 . . . . . 58 LEU HB2 . 52513 1 283 . 1 . 1 58 58 LEU C C 13 182.330 0.000 . 1 . . . . . 58 LEU C . 52513 1 284 . 1 . 1 58 58 LEU CA C 13 56.971 0.048 . 1 . . . . . 58 LEU CA . 52513 1 285 . 1 . 1 58 58 LEU CB C 13 43.562 0.029 . 1 . . . . . 58 LEU CB . 52513 1 286 . 1 . 1 58 58 LEU N N 15 128.808 0.007 . 1 . . . . . 58 LEU N . 52513 1 stop_ save_