################################### # 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 51857 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for the major conformer of MazE9' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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-1H TOCSY' . . . 51857 1 2 '2D 1H-1H NOESY' . . . 51857 1 3 '2D 1H-15N HSQC' . . . 51857 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 . . 51857 1 3 $software_3 . . 51857 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 8.523 0.010 . 1 . . . . . 4 MET H . 51857 1 2 . 1 . 1 1 1 MET HA H 1 4.508 0.009 . 1 . . . . . 4 MET HA . 51857 1 3 . 1 . 1 1 1 MET HB2 H 1 1.784 0.017 . 2 . . . . . 4 MET HB2 . 51857 1 4 . 1 . 1 1 1 MET HB3 H 1 1.781 0.013 . 2 . . . . . 4 MET HB3 . 51857 1 5 . 1 . 1 1 1 MET HG2 H 1 2.164 0.008 . 2 . . . . . 4 MET HG2 . 51857 1 6 . 1 . 1 1 1 MET HG3 H 1 2.160 0.007 . 2 . . . . . 4 MET HG3 . 51857 1 7 . 1 . 1 1 1 MET HE1 H 1 1.883 0.007 . 1 . . . . . 4 MET HE1 . 51857 1 8 . 1 . 1 1 1 MET HE2 H 1 1.883 0.007 . 1 . . . . . 4 MET HE2 . 51857 1 9 . 1 . 1 1 1 MET HE3 H 1 1.883 0.007 . 1 . . . . . 4 MET HE3 . 51857 1 10 . 1 . 1 1 1 MET C C 13 173.689 0.006 . 1 . . . . . 4 MET C . 51857 1 11 . 1 . 1 1 1 MET CA C 13 54.844 0.036 . 1 . . . . . 4 MET CA . 51857 1 12 . 1 . 1 1 1 MET CB C 13 35.529 0.092 . 1 . . . . . 4 MET CB . 51857 1 13 . 1 . 1 1 1 MET CG C 13 31.020 0.051 . 1 . . . . . 4 MET CG . 51857 1 14 . 1 . 1 1 1 MET CE C 13 16.884 0.078 . 1 . . . . . 4 MET CE . 51857 1 15 . 1 . 1 1 1 MET N N 15 118.622 0.084 . 1 . . . . . 4 MET N . 51857 1 16 . 1 . 1 2 2 LYS H H 1 8.293 0.007 . 1 . . . . . 5 LYS H . 51857 1 17 . 1 . 1 2 2 LYS HA H 1 4.863 0.017 . 1 . . . . . 5 LYS HA . 51857 1 18 . 1 . 1 2 2 LYS HB2 H 1 1.416 0.000 . 1 . . . . . 5 LYS HB2 . 51857 1 19 . 1 . 1 2 2 LYS HB3 H 1 1.416 0.000 . 1 . . . . . 5 LYS HB3 . 51857 1 20 . 1 . 1 2 2 LYS HG2 H 1 1.083 0.028 . 2 . . . . . 5 LYS HG2 . 51857 1 21 . 1 . 1 2 2 LYS HG3 H 1 1.147 0.023 . 2 . . . . . 5 LYS HG3 . 51857 1 22 . 1 . 1 2 2 LYS HD2 H 1 1.453 0.016 . 2 . . . . . 5 LYS HD2 . 51857 1 23 . 1 . 1 2 2 LYS HD3 H 1 1.450 0.018 . 2 . . . . . 5 LYS HD3 . 51857 1 24 . 1 . 1 2 2 LYS HE2 H 1 2.843 0.504 . 2 . . . . . 5 LYS HE2 . 51857 1 25 . 1 . 1 2 2 LYS HE3 H 1 2.880 0.550 . 2 . . . . . 5 LYS HE3 . 51857 1 26 . 1 . 1 2 2 LYS C C 13 175.480 0.008 . 1 . . . . . 5 LYS C . 51857 1 27 . 1 . 1 2 2 LYS CA C 13 55.024 0.070 . 1 . . . . . 5 LYS CA . 51857 1 28 . 1 . 1 2 2 LYS CB C 13 33.148 0.047 . 1 . . . . . 5 LYS CB . 51857 1 29 . 1 . 1 2 2 LYS CG C 13 24.761 0.021 . 1 . . . . . 5 LYS CG . 51857 1 30 . 1 . 1 2 2 LYS CD C 13 29.149 0.000 . 1 . . . . . 5 LYS CD . 51857 1 31 . 1 . 1 2 2 LYS CE C 13 41.761 0.035 . 1 . . . . . 5 LYS CE . 51857 1 32 . 1 . 1 2 2 LYS N N 15 123.352 0.064 . 1 . . . . . 5 LYS N . 51857 1 33 . 1 . 1 3 3 LEU H H 1 8.712 0.011 . 1 . . . . . 6 LEU H . 51857 1 34 . 1 . 1 3 3 LEU HA H 1 4.524 0.011 . 1 . . . . . 6 LEU HA . 51857 1 35 . 1 . 1 3 3 LEU HB2 H 1 1.467 0.437 . 2 . . . . . 6 LEU HB2 . 51857 1 36 . 1 . 1 3 3 LEU HB3 H 1 1.338 0.000 . 2 . . . . . 6 LEU HB3 . 51857 1 37 . 1 . 1 3 3 LEU HG H 1 1.176 0.005 . 1 . . . . . 6 LEU HG . 51857 1 38 . 1 . 1 3 3 LEU HD11 H 1 0.622 0.006 . 2 . . . . . 6 LEU HD11 . 51857 1 39 . 1 . 1 3 3 LEU HD12 H 1 0.622 0.006 . 2 . . . . . 6 LEU HD12 . 51857 1 40 . 1 . 1 3 3 LEU HD13 H 1 0.622 0.006 . 2 . . . . . 6 LEU HD13 . 51857 1 41 . 1 . 1 3 3 LEU HD21 H 1 0.625 0.004 . 2 . . . . . 6 LEU HD21 . 51857 1 42 . 1 . 1 3 3 LEU HD22 H 1 0.625 0.004 . 2 . . . . . 6 LEU HD22 . 51857 1 43 . 1 . 1 3 3 LEU HD23 H 1 0.625 0.004 . 2 . . . . . 6 LEU HD23 . 51857 1 44 . 1 . 1 3 3 LEU C C 13 175.078 0.003 . 1 . . . . . 6 LEU C . 51857 1 45 . 1 . 1 3 3 LEU CA C 13 53.634 0.054 . 1 . . . . . 6 LEU CA . 51857 1 46 . 1 . 1 3 3 LEU CB C 13 45.311 0.105 . 1 . . . . . 6 LEU CB . 51857 1 47 . 1 . 1 3 3 LEU CG C 13 27.137 0.014 . 1 . . . . . 6 LEU CG . 51857 1 48 . 1 . 1 3 3 LEU CD1 C 13 25.413 0.062 . 2 . . . . . 6 LEU CD1 . 51857 1 49 . 1 . 1 3 3 LEU CD2 C 13 25.607 0.132 . 2 . . . . . 6 LEU CD2 . 51857 1 50 . 1 . 1 3 3 LEU N N 15 125.664 0.067 . 1 . . . . . 6 LEU N . 51857 1 51 . 1 . 1 4 4 SER H H 1 8.254 0.007 . 1 . . . . . 7 SER H . 51857 1 52 . 1 . 1 4 4 SER HA H 1 5.152 0.006 . 1 . . . . . 7 SER HA . 51857 1 53 . 1 . 1 4 4 SER HB2 H 1 3.476 0.007 . 2 . . . . . 7 SER HB2 . 51857 1 54 . 1 . 1 4 4 SER HB3 H 1 3.474 0.006 . 2 . . . . . 7 SER HB3 . 51857 1 55 . 1 . 1 4 4 SER C C 13 173.739 0.004 . 1 . . . . . 7 SER C . 51857 1 56 . 1 . 1 4 4 SER CA C 13 56.829 0.080 . 1 . . . . . 7 SER CA . 51857 1 57 . 1 . 1 4 4 SER CB C 13 64.037 0.074 . 1 . . . . . 7 SER CB . 51857 1 58 . 1 . 1 4 4 SER N N 15 117.363 0.077 . 1 . . . . . 7 SER N . 51857 1 59 . 1 . 1 5 5 VAL H H 1 8.816 0.007 . 1 . . . . . 8 VAL H . 51857 1 60 . 1 . 1 5 5 VAL HA H 1 4.341 0.005 . 1 . . . . . 8 VAL HA . 51857 1 61 . 1 . 1 5 5 VAL HB H 1 1.871 0.391 . 1 . . . . . 8 VAL HB . 51857 1 62 . 1 . 1 5 5 VAL HG11 H 1 0.640 0.009 . 2 . . . . . 8 VAL HG11 . 51857 1 63 . 1 . 1 5 5 VAL HG12 H 1 0.640 0.009 . 2 . . . . . 8 VAL HG12 . 51857 1 64 . 1 . 1 5 5 VAL HG13 H 1 0.640 0.009 . 2 . . . . . 8 VAL HG13 . 51857 1 65 . 1 . 1 5 5 VAL HG21 H 1 0.641 0.003 . 2 . . . . . 8 VAL HG21 . 51857 1 66 . 1 . 1 5 5 VAL HG22 H 1 0.641 0.003 . 2 . . . . . 8 VAL HG22 . 51857 1 67 . 1 . 1 5 5 VAL HG23 H 1 0.641 0.003 . 2 . . . . . 8 VAL HG23 . 51857 1 68 . 1 . 1 5 5 VAL C C 13 173.271 0.016 . 1 . . . . . 8 VAL C . 51857 1 69 . 1 . 1 5 5 VAL CA C 13 59.544 0.077 . 1 . . . . . 8 VAL CA . 51857 1 70 . 1 . 1 5 5 VAL CB C 13 34.959 0.073 . 1 . . . . . 8 VAL CB . 51857 1 71 . 1 . 1 5 5 VAL CG1 C 13 20.609 0.116 . 1 . . . . . 8 VAL CG1 . 51857 1 72 . 1 . 1 5 5 VAL CG2 C 13 20.720 0.000 . 1 . . . . . 8 VAL CG2 . 51857 1 73 . 1 . 1 5 5 VAL N N 15 122.688 0.086 . 1 . . . . . 8 VAL N . 51857 1 74 . 1 . 1 6 6 SER H H 1 8.351 0.007 . 1 . . . . . 9 SER H . 51857 1 75 . 1 . 1 6 6 SER HA H 1 4.836 0.013 . 1 . . . . . 9 SER HA . 51857 1 76 . 1 . 1 6 6 SER HB2 H 1 3.509 0.029 . 2 . . . . . 9 SER HB2 . 51857 1 77 . 1 . 1 6 6 SER HB3 H 1 3.555 0.022 . 2 . . . . . 9 SER HB3 . 51857 1 78 . 1 . 1 6 6 SER C C 13 173.219 0.006 . 1 . . . . . 9 SER C . 51857 1 79 . 1 . 1 6 6 SER CA C 13 57.400 0.132 . 1 . . . . . 9 SER CA . 51857 1 80 . 1 . 1 6 6 SER CB C 13 63.397 0.050 . 1 . . . . . 9 SER CB . 51857 1 81 . 1 . 1 6 6 SER N N 15 121.526 0.080 . 1 . . . . . 9 SER N . 51857 1 82 . 1 . 1 7 7 LEU H H 1 8.509 0.009 . 1 . . . . . 10 LEU H . 51857 1 83 . 1 . 1 7 7 LEU HA H 1 4.794 0.023 . 1 . . . . . 10 LEU HA . 51857 1 84 . 1 . 1 7 7 LEU HB2 H 1 1.436 0.008 . 2 . . . . . 10 LEU HB2 . 51857 1 85 . 1 . 1 7 7 LEU HB3 H 1 1.443 0.002 . 2 . . . . . 10 LEU HB3 . 51857 1 86 . 1 . 1 7 7 LEU HD11 H 1 0.669 0.013 . 2 . . . . . 10 LEU HD11 . 51857 1 87 . 1 . 1 7 7 LEU HD12 H 1 0.669 0.013 . 2 . . . . . 10 LEU HD12 . 51857 1 88 . 1 . 1 7 7 LEU HD13 H 1 0.669 0.013 . 2 . . . . . 10 LEU HD13 . 51857 1 89 . 1 . 1 7 7 LEU HD21 H 1 0.769 0.000 . 2 . . . . . 10 LEU HD21 . 51857 1 90 . 1 . 1 7 7 LEU HD22 H 1 0.769 0.000 . 2 . . . . . 10 LEU HD22 . 51857 1 91 . 1 . 1 7 7 LEU HD23 H 1 0.769 0.000 . 2 . . . . . 10 LEU HD23 . 51857 1 92 . 1 . 1 7 7 LEU C C 13 176.311 0.010 . 1 . . . . . 10 LEU C . 51857 1 93 . 1 . 1 7 7 LEU CA C 13 52.749 0.037 . 1 . . . . . 10 LEU CA . 51857 1 94 . 1 . 1 7 7 LEU CB C 13 45.877 0.039 . 1 . . . . . 10 LEU CB . 51857 1 95 . 1 . 1 7 7 LEU CG C 13 26.563 0.065 . 1 . . . . . 10 LEU CG . 51857 1 96 . 1 . 1 7 7 LEU CD1 C 13 23.527 0.047 . 1 . . . . . 10 LEU CD1 . 51857 1 97 . 1 . 1 7 7 LEU CD2 C 13 23.564 0.022 . 1 . . . . . 10 LEU CD2 . 51857 1 98 . 1 . 1 7 7 LEU N N 15 125.048 0.067 . 1 . . . . . 10 LEU N . 51857 1 99 . 1 . 1 8 8 SER H H 1 9.421 0.008 . 1 . . . . . 11 SER H . 51857 1 100 . 1 . 1 8 8 SER HA H 1 4.441 0.016 . 1 . . . . . 11 SER HA . 51857 1 101 . 1 . 1 8 8 SER HB2 H 1 4.183 0.012 . 2 . . . . . 11 SER HB2 . 51857 1 102 . 1 . 1 8 8 SER HB3 H 1 3.816 0.026 . 2 . . . . . 11 SER HB3 . 51857 1 103 . 1 . 1 8 8 SER C C 13 174.674 0.000 . 1 . . . . . 11 SER C . 51857 1 104 . 1 . 1 8 8 SER CA C 13 57.201 0.078 . 1 . . . . . 11 SER CA . 51857 1 105 . 1 . 1 8 8 SER CB C 13 65.299 0.013 . 1 . . . . . 11 SER CB . 51857 1 106 . 1 . 1 8 8 SER N N 15 119.272 0.077 . 1 . . . . . 11 SER N . 51857 1 107 . 1 . 1 9 9 ASP H H 1 8.689 0.011 . 1 . . . . . 12 ASP H . 51857 1 108 . 1 . 1 9 9 ASP HA H 1 4.120 0.011 . 1 . . . . . 12 ASP HA . 51857 1 109 . 1 . 1 9 9 ASP HB2 H 1 2.691 0.611 . 2 . . . . . 12 ASP HB2 . 51857 1 110 . 1 . 1 9 9 ASP HB3 H 1 2.832 0.703 . 2 . . . . . 12 ASP HB3 . 51857 1 111 . 1 . 1 9 9 ASP C C 13 179.002 0.005 . 1 . . . . . 12 ASP C . 51857 1 112 . 1 . 1 9 9 ASP CA C 13 57.834 0.077 . 1 . . . . . 12 ASP CA . 51857 1 113 . 1 . 1 9 9 ASP CB C 13 40.106 0.028 . 1 . . . . . 12 ASP CB . 51857 1 114 . 1 . 1 9 9 ASP N N 15 120.542 0.072 . 1 . . . . . 12 ASP N . 51857 1 115 . 1 . 1 10 10 ASP H H 1 8.125 0.007 . 1 . . . . . 13 ASP H . 51857 1 116 . 1 . 1 10 10 ASP HA H 1 4.223 0.013 . 1 . . . . . 13 ASP HA . 51857 1 117 . 1 . 1 10 10 ASP HB2 H 1 2.597 0.574 . 2 . . . . . 13 ASP HB2 . 51857 1 118 . 1 . 1 10 10 ASP HB3 H 1 2.719 0.698 . 2 . . . . . 13 ASP HB3 . 51857 1 119 . 1 . 1 10 10 ASP C C 13 177.812 0.003 . 1 . . . . . 13 ASP C . 51857 1 120 . 1 . 1 10 10 ASP CA C 13 57.055 0.014 . 1 . . . . . 13 ASP CA . 51857 1 121 . 1 . 1 10 10 ASP CB C 13 40.733 0.036 . 1 . . . . . 13 ASP CB . 51857 1 122 . 1 . 1 10 10 ASP N N 15 119.550 0.068 . 1 . . . . . 13 ASP N . 51857 1 123 . 1 . 1 11 11 ASP H H 1 7.615 0.008 . 1 . . . . . 14 ASP H . 51857 1 124 . 1 . 1 11 11 ASP HA H 1 4.380 0.554 . 1 . . . . . 14 ASP HA . 51857 1 125 . 1 . 1 11 11 ASP HB2 H 1 3.004 0.404 . 2 . . . . . 14 ASP HB2 . 51857 1 126 . 1 . 1 11 11 ASP HB3 H 1 2.541 0.579 . 2 . . . . . 14 ASP HB3 . 51857 1 127 . 1 . 1 11 11 ASP C C 13 178.331 0.002 . 1 . . . . . 14 ASP C . 51857 1 128 . 1 . 1 11 11 ASP CA C 13 57.391 0.043 . 1 . . . . . 14 ASP CA . 51857 1 129 . 1 . 1 11 11 ASP CB C 13 41.608 0.084 . 1 . . . . . 14 ASP CB . 51857 1 130 . 1 . 1 11 11 ASP N N 15 120.710 0.085 . 1 . . . . . 14 ASP N . 51857 1 131 . 1 . 1 12 12 VAL H H 1 8.075 0.008 . 1 . . . . . 15 VAL H . 51857 1 132 . 1 . 1 12 12 VAL HA H 1 3.226 0.006 . 1 . . . . . 15 VAL HA . 51857 1 133 . 1 . 1 12 12 VAL HB H 1 1.917 0.013 . 1 . . . . . 15 VAL HB . 51857 1 134 . 1 . 1 12 12 VAL HG11 H 1 0.789 0.024 . 1 . . . . . 15 VAL HG11 . 51857 1 135 . 1 . 1 12 12 VAL HG12 H 1 0.789 0.024 . 1 . . . . . 15 VAL HG12 . 51857 1 136 . 1 . 1 12 12 VAL HG13 H 1 0.789 0.024 . 1 . . . . . 15 VAL HG13 . 51857 1 137 . 1 . 1 12 12 VAL C C 13 176.649 0.000 . 1 . . . . . 15 VAL C . 51857 1 138 . 1 . 1 12 12 VAL CA C 13 66.746 0.109 . 1 . . . . . 15 VAL CA . 51857 1 139 . 1 . 1 12 12 VAL CB C 13 31.446 0.097 . 1 . . . . . 15 VAL CB . 51857 1 140 . 1 . 1 12 12 VAL CG1 C 13 24.480 0.086 . 2 . . . . . 15 VAL CG1 . 51857 1 141 . 1 . 1 12 12 VAL CG2 C 13 21.526 0.000 . 2 . . . . . 15 VAL CG2 . 51857 1 142 . 1 . 1 12 12 VAL N N 15 119.191 0.078 . 1 . . . . . 15 VAL N . 51857 1 143 . 1 . 1 13 13 ALA H H 1 7.610 0.006 . 1 . . . . . 16 ALA H . 51857 1 144 . 1 . 1 13 13 ALA HA H 1 4.059 0.012 . 1 . . . . . 16 ALA HA . 51857 1 145 . 1 . 1 13 13 ALA HB1 H 1 1.386 0.004 . 1 . . . . . 16 ALA HB1 . 51857 1 146 . 1 . 1 13 13 ALA HB2 H 1 1.386 0.004 . 1 . . . . . 16 ALA HB2 . 51857 1 147 . 1 . 1 13 13 ALA HB3 H 1 1.386 0.004 . 1 . . . . . 16 ALA HB3 . 51857 1 148 . 1 . 1 13 13 ALA C C 13 175.556 0.000 . 1 . . . . . 16 ALA C . 51857 1 149 . 1 . 1 13 13 ALA CA C 13 55.325 0.030 . 1 . . . . . 16 ALA CA . 51857 1 150 . 1 . 1 13 13 ALA CB C 13 17.620 0.068 . 1 . . . . . 16 ALA CB . 51857 1 151 . 1 . 1 13 13 ALA N N 15 121.320 0.070 . 1 . . . . . 16 ALA N . 51857 1 152 . 1 . 1 14 14 ILE H H 1 7.553 0.010 . 1 . . . . . 17 ILE H . 51857 1 153 . 1 . 1 14 14 ILE HA H 1 3.542 0.005 . 1 . . . . . 17 ILE HA . 51857 1 154 . 1 . 1 14 14 ILE HB H 1 1.730 0.017 . 1 . . . . . 17 ILE HB . 51857 1 155 . 1 . 1 14 14 ILE HG12 H 1 1.643 0.019 . 2 . . . . . 17 ILE HG12 . 51857 1 156 . 1 . 1 14 14 ILE HG13 H 1 1.365 0.017 . 2 . . . . . 17 ILE HG13 . 51857 1 157 . 1 . 1 14 14 ILE HG21 H 1 0.870 0.000 . 1 . . . . . 17 ILE HG21 . 51857 1 158 . 1 . 1 14 14 ILE HG22 H 1 0.870 0.000 . 1 . . . . . 17 ILE HG22 . 51857 1 159 . 1 . 1 14 14 ILE HG23 H 1 0.870 0.000 . 1 . . . . . 17 ILE HG23 . 51857 1 160 . 1 . 1 14 14 ILE HD11 H 1 0.676 0.009 . 1 . . . . . 17 ILE HD11 . 51857 1 161 . 1 . 1 14 14 ILE HD12 H 1 0.676 0.009 . 1 . . . . . 17 ILE HD12 . 51857 1 162 . 1 . 1 14 14 ILE HD13 H 1 0.676 0.009 . 1 . . . . . 17 ILE HD13 . 51857 1 163 . 1 . 1 14 14 ILE C C 13 177.334 0.001 . 1 . . . . . 17 ILE C . 51857 1 164 . 1 . 1 14 14 ILE CA C 13 64.694 0.097 . 1 . . . . . 17 ILE CA . 51857 1 165 . 1 . 1 14 14 ILE CB C 13 38.017 0.018 . 1 . . . . . 17 ILE CB . 51857 1 166 . 1 . 1 14 14 ILE CG1 C 13 28.662 0.018 . 1 . . . . . 17 ILE CG1 . 51857 1 167 . 1 . 1 14 14 ILE CG2 C 13 18.415 0.000 . 1 . . . . . 17 ILE CG2 . 51857 1 168 . 1 . 1 14 14 ILE CD1 C 13 13.521 0.016 . 1 . . . . . 17 ILE CD1 . 51857 1 169 . 1 . 1 14 14 ILE N N 15 120.315 0.066 . 1 . . . . . 17 ILE N . 51857 1 170 . 1 . 1 15 15 LEU H H 1 8.005 0.006 . 1 . . . . . 18 LEU H . 51857 1 171 . 1 . 1 15 15 LEU HA H 1 3.844 0.012 . 1 . . . . . 18 LEU HA . 51857 1 172 . 1 . 1 15 15 LEU HG H 1 1.237 0.017 . 1 . . . . . 18 LEU HG . 51857 1 173 . 1 . 1 15 15 LEU HD11 H 1 0.764 0.012 . 2 . . . . . 18 LEU HD11 . 51857 1 174 . 1 . 1 15 15 LEU HD12 H 1 0.764 0.012 . 2 . . . . . 18 LEU HD12 . 51857 1 175 . 1 . 1 15 15 LEU HD13 H 1 0.764 0.012 . 2 . . . . . 18 LEU HD13 . 51857 1 176 . 1 . 1 15 15 LEU HD21 H 1 0.637 0.005 . 2 . . . . . 18 LEU HD21 . 51857 1 177 . 1 . 1 15 15 LEU HD22 H 1 0.637 0.005 . 2 . . . . . 18 LEU HD22 . 51857 1 178 . 1 . 1 15 15 LEU HD23 H 1 0.637 0.005 . 2 . . . . . 18 LEU HD23 . 51857 1 179 . 1 . 1 15 15 LEU C C 13 177.663 0.010 . 1 . . . . . 18 LEU C . 51857 1 180 . 1 . 1 15 15 LEU CA C 13 58.015 0.025 . 1 . . . . . 18 LEU CA . 51857 1 181 . 1 . 1 15 15 LEU CB C 13 42.164 0.016 . 1 . . . . . 18 LEU CB . 51857 1 182 . 1 . 1 15 15 LEU CG C 13 27.124 0.002 . 1 . . . . . 18 LEU CG . 51857 1 183 . 1 . 1 15 15 LEU CD1 C 13 22.207 0.035 . 2 . . . . . 18 LEU CD1 . 51857 1 184 . 1 . 1 15 15 LEU CD2 C 13 25.941 0.000 . 2 . . . . . 18 LEU CD2 . 51857 1 185 . 1 . 1 15 15 LEU N N 15 122.722 0.072 . 1 . . . . . 18 LEU N . 51857 1 186 . 1 . 1 16 16 ASP H H 1 9.215 0.009 . 1 . . . . . 19 ASP H . 51857 1 187 . 1 . 1 16 16 ASP HA H 1 4.194 0.019 . 1 . . . . . 19 ASP HA . 51857 1 188 . 1 . 1 16 16 ASP HB2 H 1 2.681 0.473 . 2 . . . . . 19 ASP HB2 . 51857 1 189 . 1 . 1 16 16 ASP HB3 H 1 2.419 0.343 . 2 . . . . . 19 ASP HB3 . 51857 1 190 . 1 . 1 16 16 ASP C C 13 179.555 0.002 . 1 . . . . . 19 ASP C . 51857 1 191 . 1 . 1 16 16 ASP CA C 13 57.179 0.048 . 1 . . . . . 19 ASP CA . 51857 1 192 . 1 . 1 16 16 ASP CB C 13 39.301 0.071 . 1 . . . . . 19 ASP CB . 51857 1 193 . 1 . 1 16 16 ASP N N 15 119.342 0.061 . 1 . . . . . 19 ASP N . 51857 1 194 . 1 . 1 17 17 ALA H H 1 7.782 0.007 . 1 . . . . . 20 ALA H . 51857 1 195 . 1 . 1 17 17 ALA HA H 1 3.719 0.026 . 1 . . . . . 20 ALA HA . 51857 1 196 . 1 . 1 17 17 ALA HB1 H 1 1.393 0.009 . 1 . . . . . 20 ALA HB1 . 51857 1 197 . 1 . 1 17 17 ALA HB2 H 1 1.393 0.009 . 1 . . . . . 20 ALA HB2 . 51857 1 198 . 1 . 1 17 17 ALA HB3 H 1 1.393 0.009 . 1 . . . . . 20 ALA HB3 . 51857 1 199 . 1 . 1 17 17 ALA C C 13 180.022 0.004 . 1 . . . . . 20 ALA C . 51857 1 200 . 1 . 1 17 17 ALA CA C 13 54.966 0.089 . 1 . . . . . 20 ALA CA . 51857 1 201 . 1 . 1 17 17 ALA CB C 13 17.692 0.078 . 1 . . . . . 20 ALA CB . 51857 1 202 . 1 . 1 17 17 ALA N N 15 123.292 0.078 . 1 . . . . . 20 ALA N . 51857 1 203 . 1 . 1 18 18 TYR H H 1 7.967 0.012 . 1 . . . . . 21 TYR H . 51857 1 204 . 1 . 1 18 18 TYR HA H 1 3.904 0.000 . 1 . . . . . 21 TYR HA . 51857 1 205 . 1 . 1 18 18 TYR HB2 H 1 3.030 0.019 . 1 . . . . . 21 TYR HB2 . 51857 1 206 . 1 . 1 18 18 TYR HB3 H 1 3.030 0.019 . 1 . . . . . 21 TYR HB3 . 51857 1 207 . 1 . 1 18 18 TYR HD1 H 1 6.929 0.018 . 1 . . . . . 21 TYR HD1 . 51857 1 208 . 1 . 1 18 18 TYR HD2 H 1 6.929 0.018 . 1 . . . . . 21 TYR HD2 . 51857 1 209 . 1 . 1 18 18 TYR HE1 H 1 6.661 0.019 . 1 . . . . . 21 TYR HE1 . 51857 1 210 . 1 . 1 18 18 TYR HE2 H 1 6.661 0.019 . 1 . . . . . 21 TYR HE2 . 51857 1 211 . 1 . 1 18 18 TYR C C 13 176.310 0.010 . 1 . . . . . 21 TYR C . 51857 1 212 . 1 . 1 18 18 TYR CA C 13 61.892 0.040 . 1 . . . . . 21 TYR CA . 51857 1 213 . 1 . 1 18 18 TYR CB C 13 38.521 0.018 . 1 . . . . . 21 TYR CB . 51857 1 214 . 1 . 1 18 18 TYR N N 15 121.605 0.106 . 1 . . . . . 21 TYR N . 51857 1 215 . 1 . 1 19 19 VAL H H 1 8.691 0.006 . 1 . . . . . 22 VAL H . 51857 1 216 . 1 . 1 19 19 VAL HA H 1 2.998 0.010 . 1 . . . . . 22 VAL HA . 51857 1 217 . 1 . 1 19 19 VAL HB H 1 2.029 0.009 . 1 . . . . . 22 VAL HB . 51857 1 218 . 1 . 1 19 19 VAL HG11 H 1 0.911 0.019 . 2 . . . . . 22 VAL HG11 . 51857 1 219 . 1 . 1 19 19 VAL HG12 H 1 0.911 0.019 . 2 . . . . . 22 VAL HG12 . 51857 1 220 . 1 . 1 19 19 VAL HG13 H 1 0.911 0.019 . 2 . . . . . 22 VAL HG13 . 51857 1 221 . 1 . 1 19 19 VAL HG21 H 1 0.550 0.008 . 2 . . . . . 22 VAL HG21 . 51857 1 222 . 1 . 1 19 19 VAL HG22 H 1 0.550 0.008 . 2 . . . . . 22 VAL HG22 . 51857 1 223 . 1 . 1 19 19 VAL HG23 H 1 0.550 0.008 . 2 . . . . . 22 VAL HG23 . 51857 1 224 . 1 . 1 19 19 VAL C C 13 177.732 0.000 . 1 . . . . . 22 VAL C . 51857 1 225 . 1 . 1 19 19 VAL CA C 13 66.909 0.102 . 1 . . . . . 22 VAL CA . 51857 1 226 . 1 . 1 19 19 VAL CB C 13 31.943 0.139 . 1 . . . . . 22 VAL CB . 51857 1 227 . 1 . 1 19 19 VAL CG1 C 13 24.346 0.063 . 2 . . . . . 22 VAL CG1 . 51857 1 228 . 1 . 1 19 19 VAL CG2 C 13 21.020 0.067 . 2 . . . . . 22 VAL CG2 . 51857 1 229 . 1 . 1 19 19 VAL N N 15 119.023 0.069 . 1 . . . . . 22 VAL N . 51857 1 230 . 1 . 1 20 20 LYS H H 1 7.505 0.010 . 1 . . . . . 23 LYS H . 51857 1 231 . 1 . 1 20 20 LYS HA H 1 3.924 0.004 . 1 . . . . . 23 LYS HA . 51857 1 232 . 1 . 1 20 20 LYS HB2 H 1 1.692 0.019 . 1 . . . . . 23 LYS HB2 . 51857 1 233 . 1 . 1 20 20 LYS HB3 H 1 1.692 0.019 . 1 . . . . . 23 LYS HB3 . 51857 1 234 . 1 . 1 20 20 LYS HG2 H 1 1.242 0.026 . 2 . . . . . 23 LYS HG2 . 51857 1 235 . 1 . 1 20 20 LYS HG3 H 1 1.254 0.025 . 2 . . . . . 23 LYS HG3 . 51857 1 236 . 1 . 1 20 20 LYS HD2 H 1 1.488 0.003 . 2 . . . . . 23 LYS HD2 . 51857 1 237 . 1 . 1 20 20 LYS HD3 H 1 1.488 0.003 . 2 . . . . . 23 LYS HD3 . 51857 1 238 . 1 . 1 20 20 LYS HE2 H 1 2.773 0.004 . 2 . . . . . 23 LYS HE2 . 51857 1 239 . 1 . 1 20 20 LYS HE3 H 1 2.774 0.004 . 2 . . . . . 23 LYS HE3 . 51857 1 240 . 1 . 1 20 20 LYS C C 13 179.300 0.002 . 1 . . . . . 23 LYS C . 51857 1 241 . 1 . 1 20 20 LYS CA C 13 58.790 0.039 . 1 . . . . . 23 LYS CA . 51857 1 242 . 1 . 1 20 20 LYS CB C 13 32.469 0.049 . 1 . . . . . 23 LYS CB . 51857 1 243 . 1 . 1 20 20 LYS CG C 13 24.582 0.070 . 1 . . . . . 23 LYS CG . 51857 1 244 . 1 . 1 20 20 LYS CD C 13 29.120 0.073 . 1 . . . . . 23 LYS CD . 51857 1 245 . 1 . 1 20 20 LYS CE C 13 41.917 0.080 . 1 . . . . . 23 LYS CE . 51857 1 246 . 1 . 1 20 20 LYS N N 15 117.098 0.072 . 1 . . . . . 23 LYS N . 51857 1 247 . 1 . 1 21 21 ARG H H 1 7.792 0.007 . 1 . . . . . 24 ARG H . 51857 1 248 . 1 . 1 21 21 ARG HA H 1 3.814 0.021 . 1 . . . . . 24 ARG HA . 51857 1 249 . 1 . 1 21 21 ARG HB2 H 1 1.655 0.002 . 2 . . . . . 24 ARG HB2 . 51857 1 250 . 1 . 1 21 21 ARG HB3 H 1 1.552 0.004 . 2 . . . . . 24 ARG HB3 . 51857 1 251 . 1 . 1 21 21 ARG HG2 H 1 1.418 0.025 . 1 . . . . . 24 ARG HG2 . 51857 1 252 . 1 . 1 21 21 ARG HD2 H 1 2.904 0.010 . 1 . . . . . 24 ARG HD2 . 51857 1 253 . 1 . 1 21 21 ARG HD3 H 1 2.904 0.010 . 1 . . . . . 24 ARG HD3 . 51857 1 254 . 1 . 1 21 21 ARG C C 13 177.535 0.056 . 1 . . . . . 24 ARG C . 51857 1 255 . 1 . 1 21 21 ARG CA C 13 58.736 0.018 . 1 . . . . . 24 ARG CA . 51857 1 256 . 1 . 1 21 21 ARG CB C 13 29.880 0.046 . 1 . . . . . 24 ARG CB . 51857 1 257 . 1 . 1 21 21 ARG CG C 13 27.036 0.118 . 1 . . . . . 24 ARG CG . 51857 1 258 . 1 . 1 21 21 ARG CD C 13 43.235 0.052 . 1 . . . . . 24 ARG CD . 51857 1 259 . 1 . 1 21 21 ARG N N 15 120.444 0.079 . 1 . . . . . 24 ARG N . 51857 1 260 . 1 . 1 22 22 ALA H H 1 8.242 0.015 . 1 . . . . . 25 ALA H . 51857 1 261 . 1 . 1 22 22 ALA HA H 1 4.064 0.452 . 1 . . . . . 25 ALA HA . 51857 1 262 . 1 . 1 22 22 ALA HB1 H 1 0.659 0.008 . 1 . . . . . 25 ALA HB1 . 51857 1 263 . 1 . 1 22 22 ALA HB2 H 1 0.659 0.008 . 1 . . . . . 25 ALA HB2 . 51857 1 264 . 1 . 1 22 22 ALA HB3 H 1 0.659 0.008 . 1 . . . . . 25 ALA HB3 . 51857 1 265 . 1 . 1 22 22 ALA C C 13 177.298 0.006 . 1 . . . . . 25 ALA C . 51857 1 266 . 1 . 1 22 22 ALA CA C 13 51.744 0.091 . 1 . . . . . 25 ALA CA . 51857 1 267 . 1 . 1 22 22 ALA CB C 13 18.469 0.047 . 1 . . . . . 25 ALA CB . 51857 1 268 . 1 . 1 22 22 ALA N N 15 118.567 0.081 . 1 . . . . . 25 ALA N . 51857 1 269 . 1 . 1 23 23 GLY H H 1 7.333 0.007 . 1 . . . . . 26 GLY H . 51857 1 270 . 1 . 1 23 23 GLY HA2 H 1 3.891 0.578 . 1 . . . . . 26 GLY HA2 . 51857 1 271 . 1 . 1 23 23 GLY HA3 H 1 3.891 0.578 . 1 . . . . . 26 GLY HA3 . 51857 1 272 . 1 . 1 23 23 GLY C C 13 175.308 0.008 . 1 . . . . . 26 GLY C . 51857 1 273 . 1 . 1 23 23 GLY CA C 13 46.490 0.038 . 1 . . . . . 26 GLY CA . 51857 1 274 . 1 . 1 23 23 GLY N N 15 108.047 0.082 . 1 . . . . . 26 GLY N . 51857 1 275 . 1 . 1 24 24 LEU H H 1 7.788 0.017 . 1 . . . . . 27 LEU H . 51857 1 276 . 1 . 1 24 24 LEU HA H 1 4.013 0.002 . 1 . . . . . 27 LEU HA . 51857 1 277 . 1 . 1 24 24 LEU HB2 H 1 1.930 0.033 . 1 . . . . . 27 LEU HB2 . 51857 1 278 . 1 . 1 24 24 LEU HB3 H 1 1.930 0.033 . 1 . . . . . 27 LEU HB3 . 51857 1 279 . 1 . 1 24 24 LEU HG H 1 1.930 0.033 . 1 . . . . . 27 LEU HG . 51857 1 280 . 1 . 1 24 24 LEU HD11 H 1 0.749 0.000 . 1 . . . . . 27 LEU HD11 . 51857 1 281 . 1 . 1 24 24 LEU HD12 H 1 0.749 0.000 . 1 . . . . . 27 LEU HD12 . 51857 1 282 . 1 . 1 24 24 LEU HD13 H 1 0.749 0.000 . 1 . . . . . 27 LEU HD13 . 51857 1 283 . 1 . 1 24 24 LEU HD21 H 1 0.749 0.000 . 1 . . . . . 27 LEU HD21 . 51857 1 284 . 1 . 1 24 24 LEU HD22 H 1 0.749 0.000 . 1 . . . . . 27 LEU HD22 . 51857 1 285 . 1 . 1 24 24 LEU HD23 H 1 0.749 0.000 . 1 . . . . . 27 LEU HD23 . 51857 1 286 . 1 . 1 24 24 LEU C C 13 176.663 0.000 . 1 . . . . . 27 LEU C . 51857 1 287 . 1 . 1 24 24 LEU CA C 13 52.339 0.000 . 1 . . . . . 27 LEU CA . 51857 1 288 . 1 . 1 24 24 LEU CB C 13 42.345 0.000 . 1 . . . . . 27 LEU CB . 51857 1 289 . 1 . 1 24 24 LEU N N 15 118.749 0.147 . 1 . . . . . 27 LEU N . 51857 1 290 . 1 . 1 25 25 PRO HA H 1 4.355 0.358 . 1 . . . . . 28 PRO HA . 51857 1 291 . 1 . 1 25 25 PRO HB2 H 1 2.300 0.553 . 2 . . . . . 28 PRO HB2 . 51857 1 292 . 1 . 1 25 25 PRO HB3 H 1 2.372 0.609 . 2 . . . . . 28 PRO HB3 . 51857 1 293 . 1 . 1 25 25 PRO HG2 H 1 2.161 0.585 . 2 . . . . . 28 PRO HG2 . 51857 1 294 . 1 . 1 25 25 PRO HG3 H 1 1.914 0.499 . 2 . . . . . 28 PRO HG3 . 51857 1 295 . 1 . 1 25 25 PRO HD2 H 1 3.646 0.005 . 2 . . . . . 28 PRO HD2 . 51857 1 296 . 1 . 1 25 25 PRO HD3 H 1 3.499 0.005 . 2 . . . . . 28 PRO HD3 . 51857 1 297 . 1 . 1 25 25 PRO C C 13 176.029 0.000 . 1 . . . . . 28 PRO C . 51857 1 298 . 1 . 1 25 25 PRO CA C 13 64.121 0.057 . 1 . . . . . 28 PRO CA . 51857 1 299 . 1 . 1 25 25 PRO CB C 13 32.330 0.180 . 1 . . . . . 28 PRO CB . 51857 1 300 . 1 . 1 25 25 PRO CG C 13 27.014 0.115 . 1 . . . . . 28 PRO CG . 51857 1 301 . 1 . 1 25 25 PRO CD C 13 50.438 0.096 . 1 . . . . . 28 PRO CD . 51857 1 302 . 1 . 1 26 26 SER H H 1 6.676 0.023 . 1 . . . . . 29 SER H . 51857 1 303 . 1 . 1 26 26 SER HA H 1 4.844 0.574 . 1 . . . . . 29 SER HA . 51857 1 304 . 1 . 1 26 26 SER HB2 H 1 4.097 0.015 . 2 . . . . . 29 SER HB2 . 51857 1 305 . 1 . 1 26 26 SER HB3 H 1 3.827 0.009 . 2 . . . . . 29 SER HB3 . 51857 1 306 . 1 . 1 26 26 SER C C 13 173.736 0.006 . 1 . . . . . 29 SER C . 51857 1 307 . 1 . 1 26 26 SER CA C 13 56.466 0.058 . 1 . . . . . 29 SER CA . 51857 1 308 . 1 . 1 26 26 SER CB C 13 66.047 0.023 . 1 . . . . . 29 SER CB . 51857 1 309 . 1 . 1 26 26 SER N N 15 108.664 0.075 . 1 . . . . . 29 SER N . 51857 1 310 . 1 . 1 27 27 ARG H H 1 8.984 0.010 . 1 . . . . . 30 ARG H . 51857 1 311 . 1 . 1 27 27 ARG HA H 1 3.772 0.007 . 1 . . . . . 30 ARG HA . 51857 1 312 . 1 . 1 27 27 ARG HB2 H 1 1.737 0.000 . 1 . . . . . 30 ARG HB2 . 51857 1 313 . 1 . 1 27 27 ARG HB3 H 1 1.737 0.000 . 1 . . . . . 30 ARG HB3 . 51857 1 314 . 1 . 1 27 27 ARG HG2 H 1 1.422 0.024 . 2 . . . . . 30 ARG HG2 . 51857 1 315 . 1 . 1 27 27 ARG HG3 H 1 1.428 0.020 . 2 . . . . . 30 ARG HG3 . 51857 1 316 . 1 . 1 27 27 ARG HD2 H 1 3.156 0.011 . 1 . . . . . 30 ARG HD2 . 51857 1 317 . 1 . 1 27 27 ARG HD3 H 1 3.156 0.011 . 1 . . . . . 30 ARG HD3 . 51857 1 318 . 1 . 1 27 27 ARG HE H 1 9.772 0.000 . 1 . . . . . 30 ARG HE . 51857 1 319 . 1 . 1 27 27 ARG C C 13 178.697 0.015 . 1 . . . . . 30 ARG C . 51857 1 320 . 1 . 1 27 27 ARG CA C 13 60.451 0.050 . 1 . . . . . 30 ARG CA . 51857 1 321 . 1 . 1 27 27 ARG CB C 13 30.912 0.048 . 1 . . . . . 30 ARG CB . 51857 1 322 . 1 . 1 27 27 ARG CG C 13 29.078 0.083 . 1 . . . . . 30 ARG CG . 51857 1 323 . 1 . 1 27 27 ARG CD C 13 43.633 0.061 . 1 . . . . . 30 ARG CD . 51857 1 324 . 1 . 1 27 27 ARG N N 15 119.887 0.088 . 1 . . . . . 30 ARG N . 51857 1 325 . 1 . 1 27 27 ARG NE N 15 85.436 0.000 . 1 . . . . . 30 ARG NE . 51857 1 326 . 1 . 1 28 28 SER H H 1 8.364 0.016 . 1 . . . . . 31 SER H . 51857 1 327 . 1 . 1 28 28 SER HB2 H 1 3.843 0.004 . 1 . . . . . 31 SER HB2 . 51857 1 328 . 1 . 1 28 28 SER HB3 H 1 3.843 0.004 . 1 . . . . . 31 SER HB3 . 51857 1 329 . 1 . 1 28 28 SER C C 13 175.644 0.000 . 1 . . . . . 31 SER C . 51857 1 330 . 1 . 1 28 28 SER CA C 13 63.208 0.000 . 1 . . . . . 31 SER CA . 51857 1 331 . 1 . 1 28 28 SER CB C 13 64.828 0.000 . 1 . . . . . 31 SER CB . 51857 1 332 . 1 . 1 28 28 SER N N 15 114.809 0.077 . 1 . . . . . 31 SER N . 51857 1 333 . 1 . 1 29 29 ALA HA H 1 4.178 0.017 . 1 . . . . . 32 ALA HA . 51857 1 334 . 1 . 1 29 29 ALA HB1 H 1 1.395 0.007 . 1 . . . . . 32 ALA HB1 . 51857 1 335 . 1 . 1 29 29 ALA HB2 H 1 1.395 0.007 . 1 . . . . . 32 ALA HB2 . 51857 1 336 . 1 . 1 29 29 ALA HB3 H 1 1.395 0.007 . 1 . . . . . 32 ALA HB3 . 51857 1 337 . 1 . 1 29 29 ALA C C 13 172.426 0.000 . 1 . . . . . 32 ALA C . 51857 1 338 . 1 . 1 29 29 ALA CA C 13 54.561 0.051 . 1 . . . . . 32 ALA CA . 51857 1 339 . 1 . 1 29 29 ALA CB C 13 18.507 0.027 . 1 . . . . . 32 ALA CB . 51857 1 340 . 1 . 1 30 30 GLY H H 1 7.674 0.014 . 1 . . . . . 33 GLY H . 51857 1 341 . 1 . 1 30 30 GLY HA2 H 1 3.387 0.009 . 2 . . . . . 33 GLY HA2 . 51857 1 342 . 1 . 1 30 30 GLY HA3 H 1 3.590 0.016 . 2 . . . . . 33 GLY HA3 . 51857 1 343 . 1 . 1 30 30 GLY C C 13 173.996 0.008 . 1 . . . . . 33 GLY C . 51857 1 344 . 1 . 1 30 30 GLY CA C 13 47.510 0.085 . 1 . . . . . 33 GLY CA . 51857 1 345 . 1 . 1 30 30 GLY N N 15 104.695 0.083 . 1 . . . . . 33 GLY N . 51857 1 346 . 1 . 1 31 31 LEU H H 1 7.897 0.009 . 1 . . . . . 34 LEU H . 51857 1 347 . 1 . 1 31 31 LEU HA H 1 4.125 0.625 . 1 . . . . . 34 LEU HA . 51857 1 348 . 1 . 1 31 31 LEU HB2 H 1 1.752 0.015 . 1 . . . . . 34 LEU HB2 . 51857 1 349 . 1 . 1 31 31 LEU HB3 H 1 1.752 0.015 . 1 . . . . . 34 LEU HB3 . 51857 1 350 . 1 . 1 31 31 LEU HG H 1 1.411 0.552 . 1 . . . . . 34 LEU HG . 51857 1 351 . 1 . 1 31 31 LEU HD11 H 1 0.624 0.010 . 2 . . . . . 34 LEU HD11 . 51857 1 352 . 1 . 1 31 31 LEU HD12 H 1 0.624 0.010 . 2 . . . . . 34 LEU HD12 . 51857 1 353 . 1 . 1 31 31 LEU HD13 H 1 0.624 0.010 . 2 . . . . . 34 LEU HD13 . 51857 1 354 . 1 . 1 31 31 LEU HD21 H 1 0.622 0.009 . 2 . . . . . 34 LEU HD21 . 51857 1 355 . 1 . 1 31 31 LEU HD22 H 1 0.622 0.009 . 2 . . . . . 34 LEU HD22 . 51857 1 356 . 1 . 1 31 31 LEU HD23 H 1 0.622 0.009 . 2 . . . . . 34 LEU HD23 . 51857 1 357 . 1 . 1 31 31 LEU C C 13 177.642 0.011 . 1 . . . . . 34 LEU C . 51857 1 358 . 1 . 1 31 31 LEU CA C 13 57.396 0.142 . 1 . . . . . 34 LEU CA . 51857 1 359 . 1 . 1 31 31 LEU CB C 13 41.574 0.080 . 1 . . . . . 34 LEU CB . 51857 1 360 . 1 . 1 31 31 LEU CG C 13 26.826 0.057 . 1 . . . . . 34 LEU CG . 51857 1 361 . 1 . 1 31 31 LEU CD1 C 13 25.810 0.112 . 2 . . . . . 34 LEU CD1 . 51857 1 362 . 1 . 1 31 31 LEU CD2 C 13 24.406 0.069 . 2 . . . . . 34 LEU CD2 . 51857 1 363 . 1 . 1 31 31 LEU N N 15 121.623 0.055 . 1 . . . . . 34 LEU N . 51857 1 364 . 1 . 1 32 32 GLN H H 1 7.912 0.006 . 1 . . . . . 35 GLN H . 51857 1 365 . 1 . 1 32 32 GLN HA H 1 3.587 0.006 . 1 . . . . . 35 GLN HA . 51857 1 366 . 1 . 1 32 32 GLN HB2 H 1 2.127 0.028 . 2 . . . . . 35 GLN HB2 . 51857 1 367 . 1 . 1 32 32 GLN HB3 H 1 2.021 0.006 . 2 . . . . . 35 GLN HB3 . 51857 1 368 . 1 . 1 32 32 GLN HG2 H 1 2.384 0.004 . 1 . . . . . 35 GLN HG2 . 51857 1 369 . 1 . 1 32 32 GLN HG3 H 1 2.384 0.004 . 1 . . . . . 35 GLN HG3 . 51857 1 370 . 1 . 1 32 32 GLN HE21 H 1 7.887 0.011 . 1 . . . . . 35 GLN HE21 . 51857 1 371 . 1 . 1 32 32 GLN HE22 H 1 6.670 0.011 . 1 . . . . . 35 GLN HE22 . 51857 1 372 . 1 . 1 32 32 GLN C C 13 178.303 0.008 . 1 . . . . . 35 GLN C . 51857 1 373 . 1 . 1 32 32 GLN CA C 13 59.562 0.063 . 1 . . . . . 35 GLN CA . 51857 1 374 . 1 . 1 32 32 GLN CB C 13 28.263 0.062 . 1 . . . . . 35 GLN CB . 51857 1 375 . 1 . 1 32 32 GLN CG C 13 34.247 0.064 . 1 . . . . . 35 GLN CG . 51857 1 376 . 1 . 1 32 32 GLN N N 15 117.208 0.063 . 1 . . . . . 35 GLN N . 51857 1 377 . 1 . 1 32 32 GLN NE2 N 15 111.974 0.291 . 1 . . . . . 35 GLN NE2 . 51857 1 378 . 1 . 1 33 33 HIS H H 1 7.861 0.014 . 1 . . . . . 36 HIS H . 51857 1 379 . 1 . 1 33 33 HIS HA H 1 3.968 0.010 . 1 . . . . . 36 HIS HA . 51857 1 380 . 1 . 1 33 33 HIS HB2 H 1 3.172 0.031 . 2 . . . . . 36 HIS HB2 . 51857 1 381 . 1 . 1 33 33 HIS HB3 H 1 3.052 0.015 . 2 . . . . . 36 HIS HB3 . 51857 1 382 . 1 . 1 33 33 HIS C C 13 176.922 0.018 . 1 . . . . . 36 HIS C . 51857 1 383 . 1 . 1 33 33 HIS CA C 13 60.033 0.095 . 1 . . . . . 36 HIS CA . 51857 1 384 . 1 . 1 33 33 HIS CB C 13 30.459 0.104 . 1 . . . . . 36 HIS CB . 51857 1 385 . 1 . 1 33 33 HIS N N 15 117.711 0.064 . 1 . . . . . 36 HIS N . 51857 1 386 . 1 . 1 34 34 ALA H H 1 7.904 0.009 . 1 . . . . . 37 ALA H . 51857 1 387 . 1 . 1 34 34 ALA HA H 1 3.902 0.000 . 1 . . . . . 37 ALA HA . 51857 1 388 . 1 . 1 34 34 ALA HB1 H 1 1.074 0.010 . 1 . . . . . 37 ALA HB1 . 51857 1 389 . 1 . 1 34 34 ALA HB2 H 1 1.074 0.010 . 1 . . . . . 37 ALA HB2 . 51857 1 390 . 1 . 1 34 34 ALA HB3 H 1 1.074 0.010 . 1 . . . . . 37 ALA HB3 . 51857 1 391 . 1 . 1 34 34 ALA C C 13 178.283 0.019 . 1 . . . . . 37 ALA C . 51857 1 392 . 1 . 1 34 34 ALA CA C 13 54.568 0.053 . 1 . . . . . 37 ALA CA . 51857 1 393 . 1 . 1 34 34 ALA CB C 13 17.508 0.075 . 1 . . . . . 37 ALA CB . 51857 1 394 . 1 . 1 34 34 ALA N N 15 120.489 0.084 . 1 . . . . . 37 ALA N . 51857 1 395 . 1 . 1 35 35 ILE H H 1 7.423 0.007 . 1 . . . . . 38 ILE H . 51857 1 396 . 1 . 1 35 35 ILE HA H 1 3.252 0.012 . 1 . . . . . 38 ILE HA . 51857 1 397 . 1 . 1 35 35 ILE HB H 1 1.701 0.006 . 1 . . . . . 38 ILE HB . 51857 1 398 . 1 . 1 35 35 ILE HG12 H 1 1.498 0.003 . 1 . . . . . 38 ILE HG12 . 51857 1 399 . 1 . 1 35 35 ILE HG13 H 1 1.498 0.003 . 1 . . . . . 38 ILE HG13 . 51857 1 400 . 1 . 1 35 35 ILE HG21 H 1 0.687 0.026 . 1 . . . . . 38 ILE HG21 . 51857 1 401 . 1 . 1 35 35 ILE HG22 H 1 0.687 0.026 . 1 . . . . . 38 ILE HG22 . 51857 1 402 . 1 . 1 35 35 ILE HG23 H 1 0.687 0.026 . 1 . . . . . 38 ILE HG23 . 51857 1 403 . 1 . 1 35 35 ILE HD11 H 1 0.579 0.006 . 1 . . . . . 38 ILE HD11 . 51857 1 404 . 1 . 1 35 35 ILE HD12 H 1 0.579 0.006 . 1 . . . . . 38 ILE HD12 . 51857 1 405 . 1 . 1 35 35 ILE HD13 H 1 0.579 0.006 . 1 . . . . . 38 ILE HD13 . 51857 1 406 . 1 . 1 35 35 ILE C C 13 176.922 0.010 . 1 . . . . . 38 ILE C . 51857 1 407 . 1 . 1 35 35 ILE CA C 13 63.630 0.081 . 1 . . . . . 38 ILE CA . 51857 1 408 . 1 . 1 35 35 ILE CB C 13 37.798 0.044 . 1 . . . . . 38 ILE CB . 51857 1 409 . 1 . 1 35 35 ILE CG1 C 13 29.000 0.000 . 1 . . . . . 38 ILE CG1 . 51857 1 410 . 1 . 1 35 35 ILE CG2 C 13 18.242 0.048 . 1 . . . . . 38 ILE CG2 . 51857 1 411 . 1 . 1 35 35 ILE CD1 C 13 14.345 0.073 . 1 . . . . . 38 ILE CD1 . 51857 1 412 . 1 . 1 35 35 ILE N N 15 113.877 0.070 . 1 . . . . . 38 ILE N . 51857 1 413 . 1 . 1 36 36 ARG H H 1 7.245 0.015 . 1 . . . . . 39 ARG H . 51857 1 414 . 1 . 1 36 36 ARG HA H 1 3.713 0.010 . 1 . . . . . 39 ARG HA . 51857 1 415 . 1 . 1 36 36 ARG HB2 H 1 1.632 0.017 . 1 . . . . . 39 ARG HB2 . 51857 1 416 . 1 . 1 36 36 ARG HB3 H 1 1.632 0.017 . 1 . . . . . 39 ARG HB3 . 51857 1 417 . 1 . 1 36 36 ARG HG2 H 1 1.446 0.013 . 2 . . . . . 39 ARG HG2 . 51857 1 418 . 1 . 1 36 36 ARG HG3 H 1 1.439 0.014 . 2 . . . . . 39 ARG HG3 . 51857 1 419 . 1 . 1 36 36 ARG HD2 H 1 2.831 0.000 . 2 . . . . . 39 ARG HD2 . 51857 1 420 . 1 . 1 36 36 ARG HD3 H 1 2.888 0.000 . 2 . . . . . 39 ARG HD3 . 51857 1 421 . 1 . 1 36 36 ARG HE H 1 7.655 0.000 . 1 . . . . . 39 ARG HE . 51857 1 422 . 1 . 1 36 36 ARG C C 13 178.723 0.014 . 1 . . . . . 39 ARG C . 51857 1 423 . 1 . 1 36 36 ARG CA C 13 59.066 0.042 . 1 . . . . . 39 ARG CA . 51857 1 424 . 1 . 1 36 36 ARG CB C 13 29.609 0.087 . 1 . . . . . 39 ARG CB . 51857 1 425 . 1 . 1 36 36 ARG CG C 13 27.785 0.124 . 1 . . . . . 39 ARG CG . 51857 1 426 . 1 . 1 36 36 ARG CD C 13 43.486 0.004 . 1 . . . . . 39 ARG CD . 51857 1 427 . 1 . 1 36 36 ARG N N 15 116.762 0.106 . 1 . . . . . 39 ARG N . 51857 1 428 . 1 . 1 36 36 ARG NE N 15 85.149 0.000 . 1 . . . . . 39 ARG NE . 51857 1 429 . 1 . 1 37 37 VAL H H 1 7.353 0.019 . 1 . . . . . 40 VAL H . 51857 1 430 . 1 . 1 37 37 VAL HA H 1 3.775 0.013 . 1 . . . . . 40 VAL HA . 51857 1 431 . 1 . 1 37 37 VAL HB H 1 2.179 0.487 . 1 . . . . . 40 VAL HB . 51857 1 432 . 1 . 1 37 37 VAL HG11 H 1 0.663 0.008 . 2 . . . . . 40 VAL HG11 . 51857 1 433 . 1 . 1 37 37 VAL HG12 H 1 0.663 0.008 . 2 . . . . . 40 VAL HG12 . 51857 1 434 . 1 . 1 37 37 VAL HG13 H 1 0.663 0.008 . 2 . . . . . 40 VAL HG13 . 51857 1 435 . 1 . 1 37 37 VAL HG21 H 1 0.652 0.006 . 2 . . . . . 40 VAL HG21 . 51857 1 436 . 1 . 1 37 37 VAL HG22 H 1 0.652 0.006 . 2 . . . . . 40 VAL HG22 . 51857 1 437 . 1 . 1 37 37 VAL HG23 H 1 0.652 0.006 . 2 . . . . . 40 VAL HG23 . 51857 1 438 . 1 . 1 37 37 VAL C C 13 176.683 0.005 . 1 . . . . . 40 VAL C . 51857 1 439 . 1 . 1 37 37 VAL CA C 13 63.426 0.018 . 1 . . . . . 40 VAL CA . 51857 1 440 . 1 . 1 37 37 VAL CB C 13 31.113 0.046 . 1 . . . . . 40 VAL CB . 51857 1 441 . 1 . 1 37 37 VAL CG1 C 13 21.156 0.000 . 2 . . . . . 40 VAL CG1 . 51857 1 442 . 1 . 1 37 37 VAL CG2 C 13 20.861 0.106 . 2 . . . . . 40 VAL CG2 . 51857 1 443 . 1 . 1 37 37 VAL N N 15 115.097 0.165 . 1 . . . . . 40 VAL N . 51857 1 444 . 1 . 1 38 38 LEU H H 1 7.252 0.014 . 1 . . . . . 41 LEU H . 51857 1 445 . 1 . 1 38 38 LEU HA H 1 3.815 0.022 . 1 . . . . . 41 LEU HA . 51857 1 446 . 1 . 1 38 38 LEU HB2 H 1 1.831 0.615 . 1 . . . . . 41 LEU HB2 . 51857 1 447 . 1 . 1 38 38 LEU HB3 H 1 1.831 0.615 . 1 . . . . . 41 LEU HB3 . 51857 1 448 . 1 . 1 38 38 LEU HG H 1 1.053 0.031 . 1 . . . . . 41 LEU HG . 51857 1 449 . 1 . 1 38 38 LEU HD11 H 1 0.284 0.028 . 2 . . . . . 41 LEU HD11 . 51857 1 450 . 1 . 1 38 38 LEU HD12 H 1 0.284 0.028 . 2 . . . . . 41 LEU HD12 . 51857 1 451 . 1 . 1 38 38 LEU HD13 H 1 0.284 0.028 . 2 . . . . . 41 LEU HD13 . 51857 1 452 . 1 . 1 38 38 LEU HD21 H 1 -0.026 0.021 . 2 . . . . . 41 LEU HD21 . 51857 1 453 . 1 . 1 38 38 LEU HD22 H 1 -0.026 0.021 . 2 . . . . . 41 LEU HD22 . 51857 1 454 . 1 . 1 38 38 LEU HD23 H 1 -0.026 0.021 . 2 . . . . . 41 LEU HD23 . 51857 1 455 . 1 . 1 38 38 LEU C C 13 177.228 0.011 . 1 . . . . . 41 LEU C . 51857 1 456 . 1 . 1 38 38 LEU CA C 13 55.282 0.096 . 1 . . . . . 41 LEU CA . 51857 1 457 . 1 . 1 38 38 LEU CB C 13 40.832 0.070 . 1 . . . . . 41 LEU CB . 51857 1 458 . 1 . 1 38 38 LEU CD1 C 13 24.607 0.039 . 2 . . . . . 41 LEU CD1 . 51857 1 459 . 1 . 1 38 38 LEU CD2 C 13 20.895 0.086 . 2 . . . . . 41 LEU CD2 . 51857 1 460 . 1 . 1 38 38 LEU N N 15 119.372 0.123 . 1 . . . . . 41 LEU N . 51857 1 461 . 1 . 1 39 39 ARG H H 1 7.253 0.007 . 1 . . . . . 42 ARG H . 51857 1 462 . 1 . 1 39 39 ARG HA H 1 3.960 0.019 . 1 . . . . . 42 ARG HA . 51857 1 463 . 1 . 1 39 39 ARG HB2 H 1 1.945 0.036 . 1 . . . . . 42 ARG HB2 . 51857 1 464 . 1 . 1 39 39 ARG HB3 H 1 1.945 0.036 . 1 . . . . . 42 ARG HB3 . 51857 1 465 . 1 . 1 39 39 ARG HG2 H 1 1.462 0.003 . 1 . . . . . 42 ARG HG2 . 51857 1 466 . 1 . 1 39 39 ARG HG3 H 1 1.462 0.003 . 1 . . . . . 42 ARG HG3 . 51857 1 467 . 1 . 1 39 39 ARG HD2 H 1 3.151 0.000 . 1 . . . . . 42 ARG HD2 . 51857 1 468 . 1 . 1 39 39 ARG HD3 H 1 3.151 0.000 . 1 . . . . . 42 ARG HD3 . 51857 1 469 . 1 . 1 39 39 ARG HE H 1 7.080 0.000 . 1 . . . . . 42 ARG HE . 51857 1 470 . 1 . 1 39 39 ARG C C 13 175.394 0.000 . 1 . . . . . 42 ARG C . 51857 1 471 . 1 . 1 39 39 ARG CA C 13 56.759 0.157 . 1 . . . . . 42 ARG CA . 51857 1 472 . 1 . 1 39 39 ARG CB C 13 29.794 0.082 . 1 . . . . . 42 ARG CB . 51857 1 473 . 1 . 1 39 39 ARG N N 15 118.604 0.119 . 1 . . . . . 42 ARG N . 51857 1 474 . 1 . 1 39 39 ARG NE N 15 84.358 0.000 . 1 . . . . . 42 ARG NE . 51857 1 475 . 1 . 1 40 40 TYR H H 1 7.857 0.007 . 1 . . . . . 43 TYR H . 51857 1 476 . 1 . 1 40 40 TYR HA H 1 3.990 0.004 . 1 . . . . . 43 TYR HA . 51857 1 477 . 1 . 1 40 40 TYR HB2 H 1 3.090 0.004 . 2 . . . . . 43 TYR HB2 . 51857 1 478 . 1 . 1 40 40 TYR HB3 H 1 3.051 0.001 . 2 . . . . . 43 TYR HB3 . 51857 1 479 . 1 . 1 40 40 TYR HD1 H 1 6.747 0.002 . 1 . . . . . 43 TYR HD1 . 51857 1 480 . 1 . 1 40 40 TYR HD2 H 1 6.747 0.002 . 1 . . . . . 43 TYR HD2 . 51857 1 481 . 1 . 1 40 40 TYR HE1 H 1 6.583 0.002 . 1 . . . . . 43 TYR HE1 . 51857 1 482 . 1 . 1 40 40 TYR HE2 H 1 6.583 0.002 . 1 . . . . . 43 TYR HE2 . 51857 1 483 . 1 . 1 40 40 TYR CA C 13 55.884 0.000 . 1 . . . . . 43 TYR CA . 51857 1 484 . 1 . 1 40 40 TYR CB C 13 37.999 0.000 . 1 . . . . . 43 TYR CB . 51857 1 485 . 1 . 1 40 40 TYR N N 15 121.296 0.115 . 1 . . . . . 43 TYR N . 51857 1 486 . 1 . 1 41 41 PRO HA H 1 4.815 0.706 . 1 . . . . . 44 PRO HA . 51857 1 487 . 1 . 1 41 41 PRO HB2 H 1 2.490 0.006 . 2 . . . . . 44 PRO HB2 . 51857 1 488 . 1 . 1 41 41 PRO HB3 H 1 2.505 0.009 . 2 . . . . . 44 PRO HB3 . 51857 1 489 . 1 . 1 41 41 PRO HG2 H 1 1.764 0.010 . 1 . . . . . 44 PRO HG2 . 51857 1 490 . 1 . 1 41 41 PRO HG3 H 1 1.764 0.010 . 1 . . . . . 44 PRO HG3 . 51857 1 491 . 1 . 1 41 41 PRO C C 13 176.553 0.027 . 1 . . . . . 44 PRO C . 51857 1 492 . 1 . 1 41 41 PRO CA C 13 63.638 0.006 . 1 . . . . . 44 PRO CA . 51857 1 493 . 1 . 1 41 41 PRO CB C 13 31.856 0.060 . 1 . . . . . 44 PRO CB . 51857 1 494 . 1 . 1 41 41 PRO CG C 13 27.326 0.000 . 1 . . . . . 44 PRO CG . 51857 1 495 . 1 . 1 42 42 THR H H 1 7.923 0.006 . 1 . . . . . 45 THR H . 51857 1 496 . 1 . 1 42 42 THR HA H 1 4.235 0.008 . 1 . . . . . 45 THR HA . 51857 1 497 . 1 . 1 42 42 THR HB H 1 4.091 0.009 . 1 . . . . . 45 THR HB . 51857 1 498 . 1 . 1 42 42 THR HG21 H 1 1.062 0.000 . 1 . . . . . 45 THR HG21 . 51857 1 499 . 1 . 1 42 42 THR HG22 H 1 1.062 0.000 . 1 . . . . . 45 THR HG22 . 51857 1 500 . 1 . 1 42 42 THR HG23 H 1 1.062 0.000 . 1 . . . . . 45 THR HG23 . 51857 1 501 . 1 . 1 42 42 THR C C 13 174.469 0.009 . 1 . . . . . 45 THR C . 51857 1 502 . 1 . 1 42 42 THR CA C 13 61.435 0.061 . 1 . . . . . 45 THR CA . 51857 1 503 . 1 . 1 42 42 THR CB C 13 69.944 0.080 . 1 . . . . . 45 THR CB . 51857 1 504 . 1 . 1 42 42 THR N N 15 112.798 0.085 . 1 . . . . . 45 THR N . 51857 1 505 . 1 . 1 43 43 LEU H H 1 8.156 0.020 . 1 . . . . . 46 LEU H . 51857 1 506 . 1 . 1 43 43 LEU HA H 1 4.168 0.010 . 1 . . . . . 46 LEU HA . 51857 1 507 . 1 . 1 43 43 LEU HB2 H 1 1.459 0.016 . 1 . . . . . 46 LEU HB2 . 51857 1 508 . 1 . 1 43 43 LEU HB3 H 1 1.459 0.016 . 1 . . . . . 46 LEU HB3 . 51857 1 509 . 1 . 1 43 43 LEU HG H 1 1.459 0.016 . 1 . . . . . 46 LEU HG . 51857 1 510 . 1 . 1 43 43 LEU HD11 H 1 0.697 0.003 . 2 . . . . . 46 LEU HD11 . 51857 1 511 . 1 . 1 43 43 LEU HD12 H 1 0.697 0.003 . 2 . . . . . 46 LEU HD12 . 51857 1 512 . 1 . 1 43 43 LEU HD13 H 1 0.697 0.003 . 2 . . . . . 46 LEU HD13 . 51857 1 513 . 1 . 1 43 43 LEU HD21 H 1 0.697 0.003 . 2 . . . . . 46 LEU HD21 . 51857 1 514 . 1 . 1 43 43 LEU HD22 H 1 0.697 0.003 . 2 . . . . . 46 LEU HD22 . 51857 1 515 . 1 . 1 43 43 LEU HD23 H 1 0.697 0.003 . 2 . . . . . 46 LEU HD23 . 51857 1 516 . 1 . 1 43 43 LEU C C 13 177.241 0.004 . 1 . . . . . 46 LEU C . 51857 1 517 . 1 . 1 43 43 LEU CA C 13 55.256 0.079 . 1 . . . . . 46 LEU CA . 51857 1 518 . 1 . 1 43 43 LEU CB C 13 42.228 0.065 . 1 . . . . . 46 LEU CB . 51857 1 519 . 1 . 1 43 43 LEU CG C 13 26.972 0.000 . 1 . . . . . 46 LEU CG . 51857 1 520 . 1 . 1 43 43 LEU CD1 C 13 24.858 0.000 . 2 . . . . . 46 LEU CD1 . 51857 1 521 . 1 . 1 43 43 LEU CD2 C 13 23.482 0.000 . 2 . . . . . 46 LEU CD2 . 51857 1 522 . 1 . 1 43 43 LEU N N 15 123.897 0.122 . 1 . . . . . 46 LEU N . 51857 1 523 . 1 . 1 44 44 GLU H H 1 8.221 0.003 . 1 . . . . . 47 GLU H . 51857 1 524 . 1 . 1 44 44 GLU HA H 1 4.042 0.003 . 1 . . . . . 47 GLU HA . 51857 1 525 . 1 . 1 44 44 GLU HB2 H 1 1.900 0.016 . 1 . . . . . 47 GLU HB2 . 51857 1 526 . 1 . 1 44 44 GLU HB3 H 1 1.900 0.016 . 1 . . . . . 47 GLU HB3 . 51857 1 527 . 1 . 1 44 44 GLU HG2 H 1 2.078 0.012 . 1 . . . . . 47 GLU HG2 . 51857 1 528 . 1 . 1 44 44 GLU HG3 H 1 2.078 0.012 . 1 . . . . . 47 GLU HG3 . 51857 1 529 . 1 . 1 44 44 GLU C C 13 176.241 0.087 . 1 . . . . . 47 GLU C . 51857 1 530 . 1 . 1 44 44 GLU CA C 13 56.857 0.107 . 1 . . . . . 47 GLU CA . 51857 1 531 . 1 . 1 44 44 GLU CB C 13 30.015 0.097 . 1 . . . . . 47 GLU CB . 51857 1 532 . 1 . 1 44 44 GLU N N 15 120.527 0.173 . 1 . . . . . 47 GLU N . 51857 1 533 . 1 . 1 45 45 ASP H H 1 7.983 0.016 . 1 . . . . . 48 ASP H . 51857 1 534 . 1 . 1 45 45 ASP HA H 1 4.346 0.009 . 1 . . . . . 48 ASP HA . 51857 1 535 . 1 . 1 45 45 ASP HB2 H 1 2.612 0.526 . 1 . . . . . 48 ASP HB2 . 51857 1 536 . 1 . 1 45 45 ASP HB3 H 1 2.612 0.526 . 1 . . . . . 48 ASP HB3 . 51857 1 537 . 1 . 1 45 45 ASP C C 13 175.916 0.020 . 1 . . . . . 48 ASP C . 51857 1 538 . 1 . 1 45 45 ASP CA C 13 54.579 0.032 . 1 . . . . . 48 ASP CA . 51857 1 539 . 1 . 1 45 45 ASP CB C 13 41.108 0.068 . 1 . . . . . 48 ASP CB . 51857 1 540 . 1 . 1 45 45 ASP N N 15 120.186 0.041 . 1 . . . . . 48 ASP N . 51857 1 541 . 1 . 1 46 46 ASP H H 1 8.016 0.008 . 1 . . . . . 49 ASP H . 51857 1 542 . 1 . 1 46 46 ASP HA H 1 4.700 0.702 . 1 . . . . . 49 ASP HA . 51857 1 543 . 1 . 1 46 46 ASP HB2 H 1 2.393 0.000 . 1 . . . . . 49 ASP HB2 . 51857 1 544 . 1 . 1 46 46 ASP HB3 H 1 2.393 0.000 . 1 . . . . . 49 ASP HB3 . 51857 1 545 . 1 . 1 46 46 ASP C C 13 176.513 0.021 . 1 . . . . . 49 ASP C . 51857 1 546 . 1 . 1 46 46 ASP CA C 13 54.495 0.047 . 1 . . . . . 49 ASP CA . 51857 1 547 . 1 . 1 46 46 ASP CB C 13 40.873 0.024 . 1 . . . . . 49 ASP CB . 51857 1 548 . 1 . 1 46 46 ASP N N 15 120.056 0.034 . 1 . . . . . 49 ASP N . 51857 1 549 . 1 . 1 47 47 TYR H H 1 7.898 0.006 . 1 . . . . . 50 TYR H . 51857 1 550 . 1 . 1 47 47 TYR HB2 H 1 2.919 0.007 . 2 . . . . . 50 TYR HB2 . 51857 1 551 . 1 . 1 47 47 TYR HB3 H 1 2.923 0.005 . 2 . . . . . 50 TYR HB3 . 51857 1 552 . 1 . 1 47 47 TYR HE1 H 1 6.644 0.004 . 1 . . . . . 50 TYR HE1 . 51857 1 553 . 1 . 1 47 47 TYR HE2 H 1 6.644 0.004 . 1 . . . . . 50 TYR HE2 . 51857 1 554 . 1 . 1 47 47 TYR C C 13 176.112 0.010 . 1 . . . . . 50 TYR C . 51857 1 555 . 1 . 1 47 47 TYR CA C 13 58.481 0.009 . 1 . . . . . 50 TYR CA . 51857 1 556 . 1 . 1 47 47 TYR CB C 13 38.160 0.115 . 1 . . . . . 50 TYR CB . 51857 1 557 . 1 . 1 47 47 TYR N N 15 120.127 0.046 . 1 . . . . . 50 TYR N . 51857 1 558 . 1 . 1 48 48 ALA H H 1 7.873 0.007 . 1 . . . . . 51 ALA H . 51857 1 559 . 1 . 1 48 48 ALA HA H 1 4.240 0.000 . 1 . . . . . 51 ALA HA . 51857 1 560 . 1 . 1 48 48 ALA HB1 H 1 1.371 0.546 . 1 . . . . . 51 ALA HB1 . 51857 1 561 . 1 . 1 48 48 ALA HB2 H 1 1.371 0.546 . 1 . . . . . 51 ALA HB2 . 51857 1 562 . 1 . 1 48 48 ALA HB3 H 1 1.371 0.546 . 1 . . . . . 51 ALA HB3 . 51857 1 563 . 1 . 1 48 48 ALA C C 13 177.938 0.020 . 1 . . . . . 51 ALA C . 51857 1 564 . 1 . 1 48 48 ALA CA C 13 53.416 0.037 . 1 . . . . . 51 ALA CA . 51857 1 565 . 1 . 1 48 48 ALA CB C 13 18.782 0.087 . 1 . . . . . 51 ALA CB . 51857 1 566 . 1 . 1 48 48 ALA N N 15 123.263 0.124 . 1 . . . . . 51 ALA N . 51857 1 567 . 1 . 1 49 49 ASN H H 1 7.919 0.010 . 1 . . . . . 52 ASN H . 51857 1 568 . 1 . 1 49 49 ASN HA H 1 4.449 0.017 . 1 . . . . . 52 ASN HA . 51857 1 569 . 1 . 1 49 49 ASN HB2 H 1 2.512 0.014 . 2 . . . . . 52 ASN HB2 . 51857 1 570 . 1 . 1 49 49 ASN HB3 H 1 2.502 0.026 . 2 . . . . . 52 ASN HB3 . 51857 1 571 . 1 . 1 49 49 ASN HD21 H 1 7.498 0.008 . 1 . . . . . 52 ASN HD21 . 51857 1 572 . 1 . 1 49 49 ASN HD22 H 1 6.713 0.034 . 1 . . . . . 52 ASN HD22 . 51857 1 573 . 1 . 1 49 49 ASN C C 13 175.345 0.014 . 1 . . . . . 52 ASN C . 51857 1 574 . 1 . 1 49 49 ASN CA C 13 53.406 0.108 . 1 . . . . . 52 ASN CA . 51857 1 575 . 1 . 1 49 49 ASN CB C 13 38.711 0.059 . 1 . . . . . 52 ASN CB . 51857 1 576 . 1 . 1 49 49 ASN N N 15 116.045 0.090 . 1 . . . . . 52 ASN N . 51857 1 577 . 1 . 1 49 49 ASN ND2 N 15 112.831 0.301 . 1 . . . . . 52 ASN ND2 . 51857 1 578 . 1 . 1 50 50 ALA H H 1 7.830 0.012 . 1 . . . . . 53 ALA H . 51857 1 579 . 1 . 1 50 50 ALA HA H 1 4.000 0.033 . 1 . . . . . 53 ALA HA . 51857 1 580 . 1 . 1 50 50 ALA HB1 H 1 1.362 0.615 . 1 . . . . . 53 ALA HB1 . 51857 1 581 . 1 . 1 50 50 ALA HB2 H 1 1.362 0.615 . 1 . . . . . 53 ALA HB2 . 51857 1 582 . 1 . 1 50 50 ALA HB3 H 1 1.362 0.615 . 1 . . . . . 53 ALA HB3 . 51857 1 583 . 1 . 1 50 50 ALA C C 13 177.651 0.008 . 1 . . . . . 53 ALA C . 51857 1 584 . 1 . 1 50 50 ALA CA C 13 53.166 0.119 . 1 . . . . . 53 ALA CA . 51857 1 585 . 1 . 1 50 50 ALA CB C 13 18.754 0.033 . 1 . . . . . 53 ALA CB . 51857 1 586 . 1 . 1 50 50 ALA N N 15 123.424 0.060 . 1 . . . . . 53 ALA N . 51857 1 587 . 1 . 1 51 51 TRP H H 1 7.821 0.006 . 1 . . . . . 54 TRP H . 51857 1 588 . 1 . 1 51 51 TRP HA H 1 4.505 0.000 . 1 . . . . . 54 TRP HA . 51857 1 589 . 1 . 1 51 51 TRP HB2 H 1 3.037 0.003 . 1 . . . . . 54 TRP HB2 . 51857 1 590 . 1 . 1 51 51 TRP HB3 H 1 3.037 0.003 . 1 . . . . . 54 TRP HB3 . 51857 1 591 . 1 . 1 51 51 TRP HD1 H 1 7.001 0.000 . 1 . . . . . 54 TRP HD1 . 51857 1 592 . 1 . 1 51 51 TRP HE1 H 1 9.849 0.000 . 1 . . . . . 54 TRP HE1 . 51857 1 593 . 1 . 1 51 51 TRP HE3 H 1 7.001 0.000 . 1 . . . . . 54 TRP HE3 . 51857 1 594 . 1 . 1 51 51 TRP HZ2 H 1 7.001 0.000 . 1 . . . . . 54 TRP HZ2 . 51857 1 595 . 1 . 1 51 51 TRP HZ3 H 1 7.001 0.000 . 1 . . . . . 54 TRP HZ3 . 51857 1 596 . 1 . 1 51 51 TRP HH2 H 1 7.001 0.000 . 1 . . . . . 54 TRP HH2 . 51857 1 597 . 1 . 1 51 51 TRP C C 13 176.516 0.007 . 1 . . . . . 54 TRP C . 51857 1 598 . 1 . 1 51 51 TRP CA C 13 57.726 0.025 . 1 . . . . . 54 TRP CA . 51857 1 599 . 1 . 1 51 51 TRP CB C 13 29.060 0.084 . 1 . . . . . 54 TRP CB . 51857 1 600 . 1 . 1 51 51 TRP N N 15 118.963 0.057 . 1 . . . . . 54 TRP N . 51857 1 601 . 1 . 1 51 51 TRP NE1 N 15 128.443 0.000 . 1 . . . . . 54 TRP NE1 . 51857 1 602 . 1 . 1 52 52 GLN H H 1 7.664 0.012 . 1 . . . . . 55 GLN H . 51857 1 603 . 1 . 1 52 52 GLN HA H 1 3.939 0.000 . 1 . . . . . 55 GLN HA . 51857 1 604 . 1 . 1 52 52 GLN HB2 H 1 1.882 0.000 . 1 . . . . . 55 GLN HB2 . 51857 1 605 . 1 . 1 52 52 GLN HB3 H 1 1.882 0.000 . 1 . . . . . 55 GLN HB3 . 51857 1 606 . 1 . 1 52 52 GLN HE21 H 1 7.157 0.009 . 1 . . . . . 55 GLN HE21 . 51857 1 607 . 1 . 1 52 52 GLN HE22 H 1 6.616 0.009 . 1 . . . . . 55 GLN HE22 . 51857 1 608 . 1 . 1 52 52 GLN C C 13 175.890 0.009 . 1 . . . . . 55 GLN C . 51857 1 609 . 1 . 1 52 52 GLN CA C 13 56.187 0.081 . 1 . . . . . 55 GLN CA . 51857 1 610 . 1 . 1 52 52 GLN CB C 13 29.163 0.067 . 1 . . . . . 55 GLN CB . 51857 1 611 . 1 . 1 52 52 GLN CG C 13 33.354 0.043 . 1 . . . . . 55 GLN CG . 51857 1 612 . 1 . 1 52 52 GLN N N 15 121.045 0.056 . 1 . . . . . 55 GLN N . 51857 1 613 . 1 . 1 52 52 GLN NE2 N 15 111.206 0.024 . 1 . . . . . 55 GLN NE2 . 51857 1 614 . 1 . 1 53 53 GLU H H 1 7.922 0.008 . 1 . . . . . 56 GLU H . 51857 1 615 . 1 . 1 53 53 GLU HA H 1 3.926 0.021 . 1 . . . . . 56 GLU HA . 51857 1 616 . 1 . 1 53 53 GLU HB2 H 1 1.730 0.015 . 1 . . . . . 56 GLU HB2 . 51857 1 617 . 1 . 1 53 53 GLU HB3 H 1 1.730 0.015 . 1 . . . . . 56 GLU HB3 . 51857 1 618 . 1 . 1 53 53 GLU HG2 H 1 1.994 0.004 . 1 . . . . . 56 GLU HG2 . 51857 1 619 . 1 . 1 53 53 GLU HG3 H 1 1.994 0.004 . 1 . . . . . 56 GLU HG3 . 51857 1 620 . 1 . 1 53 53 GLU C C 13 176.478 0.018 . 1 . . . . . 56 GLU C . 51857 1 621 . 1 . 1 53 53 GLU CA C 13 56.770 0.017 . 1 . . . . . 56 GLU CA . 51857 1 622 . 1 . 1 53 53 GLU CB C 13 29.882 0.004 . 1 . . . . . 56 GLU CB . 51857 1 623 . 1 . 1 53 53 GLU N N 15 120.642 0.082 . 1 . . . . . 56 GLU N . 51857 1 624 . 1 . 1 54 54 TRP H H 1 7.886 0.005 . 1 . . . . . 57 TRP H . 51857 1 625 . 1 . 1 54 54 TRP HA H 1 4.445 0.020 . 1 . . . . . 57 TRP HA . 51857 1 626 . 1 . 1 54 54 TRP HB2 H 1 3.147 0.351 . 2 . . . . . 57 TRP HB2 . 51857 1 627 . 1 . 1 54 54 TRP HB3 H 1 3.144 0.344 . 2 . . . . . 57 TRP HB3 . 51857 1 628 . 1 . 1 54 54 TRP HD1 H 1 7.038 0.003 . 1 . . . . . 57 TRP HD1 . 51857 1 629 . 1 . 1 54 54 TRP HE1 H 1 9.930 0.004 . 1 . . . . . 57 TRP HE1 . 51857 1 630 . 1 . 1 54 54 TRP HE3 H 1 7.344 0.003 . 1 . . . . . 57 TRP HE3 . 51857 1 631 . 1 . 1 54 54 TRP HZ2 H 1 7.244 0.004 . 1 . . . . . 57 TRP HZ2 . 51857 1 632 . 1 . 1 54 54 TRP HZ3 H 1 6.876 0.003 . 1 . . . . . 57 TRP HZ3 . 51857 1 633 . 1 . 1 54 54 TRP HH2 H 1 6.976 0.003 . 1 . . . . . 57 TRP HH2 . 51857 1 634 . 1 . 1 54 54 TRP C C 13 176.340 0.014 . 1 . . . . . 57 TRP C . 51857 1 635 . 1 . 1 54 54 TRP CA C 13 57.535 0.005 . 1 . . . . . 57 TRP CA . 51857 1 636 . 1 . 1 54 54 TRP CB C 13 29.417 0.107 . 1 . . . . . 57 TRP CB . 51857 1 637 . 1 . 1 54 54 TRP N N 15 121.598 0.059 . 1 . . . . . 57 TRP N . 51857 1 638 . 1 . 1 54 54 TRP NE1 N 15 129.220 0.000 . 1 . . . . . 57 TRP NE1 . 51857 1 639 . 1 . 1 55 55 SER H H 1 7.786 0.007 . 1 . . . . . 58 SER H . 51857 1 640 . 1 . 1 55 55 SER HA H 1 4.049 0.009 . 1 . . . . . 58 SER HA . 51857 1 641 . 1 . 1 55 55 SER HB2 H 1 3.519 0.013 . 1 . . . . . 58 SER HB2 . 51857 1 642 . 1 . 1 55 55 SER HB3 H 1 3.519 0.013 . 1 . . . . . 58 SER HB3 . 51857 1 643 . 1 . 1 55 55 SER C C 13 173.866 0.012 . 1 . . . . . 58 SER C . 51857 1 644 . 1 . 1 55 55 SER CA C 13 58.193 0.015 . 1 . . . . . 58 SER CA . 51857 1 645 . 1 . 1 55 55 SER CB C 13 63.792 0.039 . 1 . . . . . 58 SER CB . 51857 1 646 . 1 . 1 55 55 SER N N 15 117.041 0.074 . 1 . . . . . 58 SER N . 51857 1 647 . 1 . 1 56 56 ALA H H 1 7.890 0.008 . 1 . . . . . 59 ALA H . 51857 1 648 . 1 . 1 56 56 ALA HA H 1 4.381 0.697 . 1 . . . . . 59 ALA HA . 51857 1 649 . 1 . 1 56 56 ALA HB1 H 1 1.418 0.583 . 1 . . . . . 59 ALA HB1 . 51857 1 650 . 1 . 1 56 56 ALA HB2 H 1 1.418 0.583 . 1 . . . . . 59 ALA HB2 . 51857 1 651 . 1 . 1 56 56 ALA HB3 H 1 1.418 0.583 . 1 . . . . . 59 ALA HB3 . 51857 1 652 . 1 . 1 56 56 ALA C C 13 177.410 0.003 . 1 . . . . . 59 ALA C . 51857 1 653 . 1 . 1 56 56 ALA CA C 13 52.430 0.035 . 1 . . . . . 59 ALA CA . 51857 1 654 . 1 . 1 56 56 ALA CB C 13 19.014 0.060 . 1 . . . . . 59 ALA CB . 51857 1 655 . 1 . 1 56 56 ALA N N 15 125.602 0.049 . 1 . . . . . 59 ALA N . 51857 1 656 . 1 . 1 57 57 ALA H H 1 7.929 0.006 . 1 . . . . . 60 ALA H . 51857 1 657 . 1 . 1 57 57 ALA HA H 1 4.330 0.616 . 1 . . . . . 60 ALA HA . 51857 1 658 . 1 . 1 57 57 ALA HB1 H 1 1.453 0.615 . 1 . . . . . 60 ALA HB1 . 51857 1 659 . 1 . 1 57 57 ALA HB2 H 1 1.453 0.615 . 1 . . . . . 60 ALA HB2 . 51857 1 660 . 1 . 1 57 57 ALA HB3 H 1 1.453 0.615 . 1 . . . . . 60 ALA HB3 . 51857 1 661 . 1 . 1 57 57 ALA C C 13 178.066 0.007 . 1 . . . . . 60 ALA C . 51857 1 662 . 1 . 1 57 57 ALA CA C 13 52.609 0.037 . 1 . . . . . 60 ALA CA . 51857 1 663 . 1 . 1 57 57 ALA CB C 13 19.130 0.038 . 1 . . . . . 60 ALA CB . 51857 1 664 . 1 . 1 57 57 ALA N N 15 122.560 0.064 . 1 . . . . . 60 ALA N . 51857 1 665 . 1 . 1 58 58 GLY H H 1 8.019 0.007 . 1 . . . . . 61 GLY H . 51857 1 666 . 1 . 1 58 58 GLY HA2 H 1 4.052 0.656 . 1 . . . . . 61 GLY HA2 . 51857 1 667 . 1 . 1 58 58 GLY HA3 H 1 4.052 0.656 . 1 . . . . . 61 GLY HA3 . 51857 1 668 . 1 . 1 58 58 GLY C C 13 173.789 0.001 . 1 . . . . . 61 GLY C . 51857 1 669 . 1 . 1 58 58 GLY CA C 13 45.124 0.014 . 1 . . . . . 61 GLY CA . 51857 1 670 . 1 . 1 58 58 GLY N N 15 107.484 0.050 . 1 . . . . . 61 GLY N . 51857 1 671 . 1 . 1 59 59 ASP H H 1 8.044 0.007 . 1 . . . . . 62 ASP H . 51857 1 672 . 1 . 1 59 59 ASP HA H 1 4.499 0.009 . 1 . . . . . 62 ASP HA . 51857 1 673 . 1 . 1 59 59 ASP HB2 H 1 2.525 0.001 . 1 . . . . . 62 ASP HB2 . 51857 1 674 . 1 . 1 59 59 ASP HB3 H 1 2.525 0.001 . 1 . . . . . 62 ASP HB3 . 51857 1 675 . 1 . 1 59 59 ASP C C 13 176.550 0.004 . 1 . . . . . 62 ASP C . 51857 1 676 . 1 . 1 59 59 ASP CA C 13 54.239 0.025 . 1 . . . . . 62 ASP CA . 51857 1 677 . 1 . 1 59 59 ASP CB C 13 41.100 0.030 . 1 . . . . . 62 ASP CB . 51857 1 678 . 1 . 1 59 59 ASP N N 15 120.323 0.059 . 1 . . . . . 62 ASP N . 51857 1 679 . 1 . 1 60 60 THR H H 1 7.948 0.007 . 1 . . . . . 63 THR H . 51857 1 680 . 1 . 1 60 60 THR HA H 1 4.076 0.011 . 1 . . . . . 63 THR HA . 51857 1 681 . 1 . 1 60 60 THR HB H 1 4.066 0.012 . 1 . . . . . 63 THR HB . 51857 1 682 . 1 . 1 60 60 THR HG21 H 1 0.979 0.011 . 1 . . . . . 63 THR HG21 . 51857 1 683 . 1 . 1 60 60 THR HG22 H 1 0.979 0.011 . 1 . . . . . 63 THR HG22 . 51857 1 684 . 1 . 1 60 60 THR HG23 H 1 0.979 0.011 . 1 . . . . . 63 THR HG23 . 51857 1 685 . 1 . 1 60 60 THR C C 13 174.350 0.010 . 1 . . . . . 63 THR C . 51857 1 686 . 1 . 1 60 60 THR CA C 13 61.935 0.057 . 1 . . . . . 63 THR CA . 51857 1 687 . 1 . 1 60 60 THR CB C 13 69.610 0.010 . 1 . . . . . 63 THR CB . 51857 1 688 . 1 . 1 60 60 THR N N 15 113.605 0.087 . 1 . . . . . 63 THR N . 51857 1 689 . 1 . 1 61 61 ASP H H 1 8.164 0.010 . 1 . . . . . 64 ASP H . 51857 1 690 . 1 . 1 61 61 ASP HA H 1 4.391 0.020 . 1 . . . . . 64 ASP HA . 51857 1 691 . 1 . 1 61 61 ASP HB2 H 1 2.407 0.019 . 1 . . . . . 64 ASP HB2 . 51857 1 692 . 1 . 1 61 61 ASP HB3 H 1 2.407 0.019 . 1 . . . . . 64 ASP HB3 . 51857 1 693 . 1 . 1 61 61 ASP C C 13 176.002 0.004 . 1 . . . . . 64 ASP C . 51857 1 694 . 1 . 1 61 61 ASP CA C 13 54.554 0.061 . 1 . . . . . 64 ASP CA . 51857 1 695 . 1 . 1 61 61 ASP CB C 13 40.970 0.045 . 1 . . . . . 64 ASP CB . 51857 1 696 . 1 . 1 61 61 ASP N N 15 122.470 0.046 . 1 . . . . . 64 ASP N . 51857 1 697 . 1 . 1 62 62 ALA H H 1 7.916 0.009 . 1 . . . . . 65 ALA H . 51857 1 698 . 1 . 1 62 62 ALA HA H 1 4.299 0.552 . 1 . . . . . 65 ALA HA . 51857 1 699 . 1 . 1 62 62 ALA HB1 H 1 1.256 0.467 . 1 . . . . . 65 ALA HB1 . 51857 1 700 . 1 . 1 62 62 ALA HB2 H 1 1.256 0.467 . 1 . . . . . 65 ALA HB2 . 51857 1 701 . 1 . 1 62 62 ALA HB3 H 1 1.256 0.467 . 1 . . . . . 65 ALA HB3 . 51857 1 702 . 1 . 1 62 62 ALA C C 13 177.437 0.002 . 1 . . . . . 65 ALA C . 51857 1 703 . 1 . 1 62 62 ALA CA C 13 52.566 0.034 . 1 . . . . . 65 ALA CA . 51857 1 704 . 1 . 1 62 62 ALA CB C 13 18.926 0.068 . 1 . . . . . 65 ALA CB . 51857 1 705 . 1 . 1 62 62 ALA N N 15 123.611 0.054 . 1 . . . . . 65 ALA N . 51857 1 706 . 1 . 1 63 63 TRP H H 1 7.859 0.006 . 1 . . . . . 66 TRP H . 51857 1 707 . 1 . 1 63 63 TRP HA H 1 4.476 0.007 . 1 . . . . . 66 TRP HA . 51857 1 708 . 1 . 1 63 63 TRP HB2 H 1 3.214 0.388 . 2 . . . . . 66 TRP HB2 . 51857 1 709 . 1 . 1 63 63 TRP HB3 H 1 3.216 0.387 . 2 . . . . . 66 TRP HB3 . 51857 1 710 . 1 . 1 63 63 TRP HD1 H 1 7.098 0.004 . 1 . . . . . 66 TRP HD1 . 51857 1 711 . 1 . 1 63 63 TRP HE1 H 1 9.946 0.018 . 1 . . . . . 66 TRP HE1 . 51857 1 712 . 1 . 1 63 63 TRP HE3 H 1 7.428 0.004 . 1 . . . . . 66 TRP HE3 . 51857 1 713 . 1 . 1 63 63 TRP HZ2 H 1 7.298 0.005 . 1 . . . . . 66 TRP HZ2 . 51857 1 714 . 1 . 1 63 63 TRP HZ3 H 1 6.954 0.005 . 1 . . . . . 66 TRP HZ3 . 51857 1 715 . 1 . 1 63 63 TRP HH2 H 1 7.025 0.004 . 1 . . . . . 66 TRP HH2 . 51857 1 716 . 1 . 1 63 63 TRP C C 13 176.172 0.004 . 1 . . . . . 66 TRP C . 51857 1 717 . 1 . 1 63 63 TRP CA C 13 57.321 0.009 . 1 . . . . . 66 TRP CA . 51857 1 718 . 1 . 1 63 63 TRP CB C 13 29.305 0.085 . 1 . . . . . 66 TRP CB . 51857 1 719 . 1 . 1 63 63 TRP N N 15 119.960 0.064 . 1 . . . . . 66 TRP N . 51857 1 720 . 1 . 1 63 63 TRP NE1 N 15 129.224 0.108 . 1 . . . . . 66 TRP NE1 . 51857 1 721 . 1 . 1 64 64 GLU H H 1 7.955 0.021 . 1 . . . . . 67 GLU H . 51857 1 722 . 1 . 1 64 64 GLU HA H 1 3.963 0.018 . 1 . . . . . 67 GLU HA . 51857 1 723 . 1 . 1 64 64 GLU HB2 H 1 1.677 0.002 . 1 . . . . . 67 GLU HB2 . 51857 1 724 . 1 . 1 64 64 GLU HB3 H 1 1.677 0.002 . 1 . . . . . 67 GLU HB3 . 51857 1 725 . 1 . 1 64 64 GLU HG2 H 1 1.896 0.014 . 1 . . . . . 67 GLU HG2 . 51857 1 726 . 1 . 1 64 64 GLU HG3 H 1 1.896 0.014 . 1 . . . . . 67 GLU HG3 . 51857 1 727 . 1 . 1 64 64 GLU C C 13 175.912 0.016 . 1 . . . . . 67 GLU C . 51857 1 728 . 1 . 1 64 64 GLU CA C 13 56.417 0.065 . 1 . . . . . 67 GLU CA . 51857 1 729 . 1 . 1 64 64 GLU CB C 13 30.311 0.047 . 1 . . . . . 67 GLU CB . 51857 1 730 . 1 . 1 64 64 GLU N N 15 122.072 0.106 . 1 . . . . . 67 GLU N . 51857 1 731 . 1 . 1 65 65 GLN H H 1 8.057 0.007 . 1 . . . . . 68 GLN H . 51857 1 732 . 1 . 1 65 65 GLN HA H 1 4.117 0.024 . 1 . . . . . 68 GLN HA . 51857 1 733 . 1 . 1 65 65 GLN HB2 H 1 1.877 0.008 . 1 . . . . . 68 GLN HB2 . 51857 1 734 . 1 . 1 65 65 GLN HB3 H 1 1.877 0.008 . 1 . . . . . 68 GLN HB3 . 51857 1 735 . 1 . 1 65 65 GLN HG2 H 1 2.145 0.001 . 1 . . . . . 68 GLN HG2 . 51857 1 736 . 1 . 1 65 65 GLN HG3 H 1 2.145 0.001 . 1 . . . . . 68 GLN HG3 . 51857 1 737 . 1 . 1 65 65 GLN HE21 H 1 7.368 0.008 . 1 . . . . . 68 GLN HE21 . 51857 1 738 . 1 . 1 65 65 GLN HE22 H 1 6.682 0.007 . 1 . . . . . 68 GLN HE22 . 51857 1 739 . 1 . 1 65 65 GLN C C 13 175.943 0.009 . 1 . . . . . 68 GLN C . 51857 1 740 . 1 . 1 65 65 GLN CA C 13 55.742 0.032 . 1 . . . . . 68 GLN CA . 51857 1 741 . 1 . 1 65 65 GLN CB C 13 29.416 0.043 . 1 . . . . . 68 GLN CB . 51857 1 742 . 1 . 1 65 65 GLN CG C 13 33.659 0.045 . 1 . . . . . 68 GLN CG . 51857 1 743 . 1 . 1 65 65 GLN N N 15 120.915 0.014 . 1 . . . . . 68 GLN N . 51857 1 744 . 1 . 1 65 65 GLN NE2 N 15 111.803 0.032 . 1 . . . . . 68 GLN NE2 . 51857 1 745 . 1 . 1 66 66 THR H H 1 8.070 0.007 . 1 . . . . . 69 THR H . 51857 1 746 . 1 . 1 66 66 THR HA H 1 4.188 0.014 . 1 . . . . . 69 THR HA . 51857 1 747 . 1 . 1 66 66 THR HB H 1 3.998 0.008 . 1 . . . . . 69 THR HB . 51857 1 748 . 1 . 1 66 66 THR HG21 H 1 1.008 0.005 . 1 . . . . . 69 THR HG21 . 51857 1 749 . 1 . 1 66 66 THR HG22 H 1 1.008 0.005 . 1 . . . . . 69 THR HG22 . 51857 1 750 . 1 . 1 66 66 THR HG23 H 1 1.008 0.005 . 1 . . . . . 69 THR HG23 . 51857 1 751 . 1 . 1 66 66 THR C C 13 174.408 0.002 . 1 . . . . . 69 THR C . 51857 1 752 . 1 . 1 66 66 THR CA C 13 61.810 0.031 . 1 . . . . . 69 THR CA . 51857 1 753 . 1 . 1 66 66 THR CB C 13 69.733 0.012 . 1 . . . . . 69 THR CB . 51857 1 754 . 1 . 1 66 66 THR CG2 C 13 21.501 0.000 . 1 . . . . . 69 THR CG2 . 51857 1 755 . 1 . 1 66 66 THR N N 15 116.198 0.066 . 1 . . . . . 69 THR N . 51857 1 756 . 1 . 1 67 67 VAL H H 1 8.041 0.005 . 1 . . . . . 70 VAL H . 51857 1 757 . 1 . 1 67 67 VAL HA H 1 3.980 0.011 . 1 . . . . . 70 VAL HA . 51857 1 758 . 1 . 1 67 67 VAL HB H 1 1.890 0.003 . 1 . . . . . 70 VAL HB . 51857 1 759 . 1 . 1 67 67 VAL HG11 H 1 0.752 0.001 . 1 . . . . . 70 VAL HG11 . 51857 1 760 . 1 . 1 67 67 VAL HG12 H 1 0.752 0.001 . 1 . . . . . 70 VAL HG12 . 51857 1 761 . 1 . 1 67 67 VAL HG13 H 1 0.752 0.001 . 1 . . . . . 70 VAL HG13 . 51857 1 762 . 1 . 1 67 67 VAL HG21 H 1 0.752 0.001 . 1 . . . . . 70 VAL HG21 . 51857 1 763 . 1 . 1 67 67 VAL HG22 H 1 0.752 0.001 . 1 . . . . . 70 VAL HG22 . 51857 1 764 . 1 . 1 67 67 VAL HG23 H 1 0.752 0.001 . 1 . . . . . 70 VAL HG23 . 51857 1 765 . 1 . 1 67 67 VAL C C 13 176.421 0.004 . 1 . . . . . 70 VAL C . 51857 1 766 . 1 . 1 67 67 VAL CA C 13 62.247 0.041 . 1 . . . . . 70 VAL CA . 51857 1 767 . 1 . 1 67 67 VAL CB C 13 32.748 0.044 . 1 . . . . . 70 VAL CB . 51857 1 768 . 1 . 1 67 67 VAL N N 15 122.399 0.064 . 1 . . . . . 70 VAL N . 51857 1 769 . 1 . 1 68 68 GLY H H 1 8.253 0.005 . 1 . . . . . 71 GLY H . 51857 1 770 . 1 . 1 68 68 GLY HA2 H 1 4.063 0.615 . 1 . . . . . 71 GLY HA2 . 51857 1 771 . 1 . 1 68 68 GLY HA3 H 1 4.063 0.615 . 1 . . . . . 71 GLY HA3 . 51857 1 772 . 1 . 1 68 68 GLY C C 13 173.725 0.002 . 1 . . . . . 71 GLY C . 51857 1 773 . 1 . 1 68 68 GLY CA C 13 45.078 0.024 . 1 . . . . . 71 GLY CA . 51857 1 774 . 1 . 1 68 68 GLY N N 15 112.333 0.051 . 1 . . . . . 71 GLY N . 51857 1 775 . 1 . 1 69 69 ASP H H 1 8.133 0.007 . 1 . . . . . 72 ASP H . 51857 1 776 . 1 . 1 69 69 ASP HA H 1 4.422 0.004 . 1 . . . . . 72 ASP HA . 51857 1 777 . 1 . 1 69 69 ASP HB2 H 1 2.517 0.003 . 1 . . . . . 72 ASP HB2 . 51857 1 778 . 1 . 1 69 69 ASP HB3 H 1 2.517 0.003 . 1 . . . . . 72 ASP HB3 . 51857 1 779 . 1 . 1 69 69 ASP C C 13 176.841 0.017 . 1 . . . . . 72 ASP C . 51857 1 780 . 1 . 1 69 69 ASP CA C 13 54.289 0.043 . 1 . . . . . 72 ASP CA . 51857 1 781 . 1 . 1 69 69 ASP CB C 13 41.158 0.035 . 1 . . . . . 72 ASP CB . 51857 1 782 . 1 . 1 69 69 ASP N N 15 120.337 0.041 . 1 . . . . . 72 ASP N . 51857 1 783 . 1 . 1 70 70 GLY H H 1 8.313 0.006 . 1 . . . . . 73 GLY H . 51857 1 784 . 1 . 1 70 70 GLY HA2 H 1 3.983 0.551 . 1 . . . . . 73 GLY HA2 . 51857 1 785 . 1 . 1 70 70 GLY HA3 H 1 3.983 0.551 . 1 . . . . . 73 GLY HA3 . 51857 1 786 . 1 . 1 70 70 GLY C C 13 174.289 0.004 . 1 . . . . . 73 GLY C . 51857 1 787 . 1 . 1 70 70 GLY CA C 13 45.342 0.091 . 1 . . . . . 73 GLY CA . 51857 1 788 . 1 . 1 70 70 GLY N N 15 109.296 0.054 . 1 . . . . . 73 GLY N . 51857 1 789 . 1 . 1 71 71 VAL H H 1 7.865 0.007 . 1 . . . . . 74 VAL H . 51857 1 790 . 1 . 1 71 71 VAL HA H 1 3.945 0.005 . 1 . . . . . 74 VAL HA . 51857 1 791 . 1 . 1 71 71 VAL HB H 1 1.946 0.006 . 1 . . . . . 74 VAL HB . 51857 1 792 . 1 . 1 71 71 VAL HG11 H 1 0.745 0.008 . 1 . . . . . 74 VAL HG11 . 51857 1 793 . 1 . 1 71 71 VAL HG12 H 1 0.745 0.008 . 1 . . . . . 74 VAL HG12 . 51857 1 794 . 1 . 1 71 71 VAL HG13 H 1 0.745 0.008 . 1 . . . . . 74 VAL HG13 . 51857 1 795 . 1 . 1 71 71 VAL HG21 H 1 0.745 0.008 . 1 . . . . . 74 VAL HG21 . 51857 1 796 . 1 . 1 71 71 VAL HG22 H 1 0.745 0.008 . 1 . . . . . 74 VAL HG22 . 51857 1 797 . 1 . 1 71 71 VAL HG23 H 1 0.745 0.008 . 1 . . . . . 74 VAL HG23 . 51857 1 798 . 1 . 1 71 71 VAL C C 13 176.775 0.008 . 1 . . . . . 74 VAL C . 51857 1 799 . 1 . 1 71 71 VAL CA C 13 62.552 0.020 . 1 . . . . . 74 VAL CA . 51857 1 800 . 1 . 1 71 71 VAL CB C 13 32.403 0.041 . 1 . . . . . 74 VAL CB . 51857 1 801 . 1 . 1 71 71 VAL N N 15 119.142 0.057 . 1 . . . . . 74 VAL N . 51857 1 802 . 1 . 1 72 72 GLY H H 1 8.355 0.005 . 1 . . . . . 75 GLY H . 51857 1 803 . 1 . 1 72 72 GLY HA2 H 1 4.043 0.614 . 1 . . . . . 75 GLY HA2 . 51857 1 804 . 1 . 1 72 72 GLY HA3 H 1 4.043 0.614 . 1 . . . . . 75 GLY HA3 . 51857 1 805 . 1 . 1 72 72 GLY C C 13 173.688 0.013 . 1 . . . . . 75 GLY C . 51857 1 806 . 1 . 1 72 72 GLY CA C 13 45.113 0.017 . 1 . . . . . 75 GLY CA . 51857 1 807 . 1 . 1 72 72 GLY N N 15 112.101 0.053 . 1 . . . . . 75 GLY N . 51857 1 808 . 1 . 1 73 73 ASP H H 1 8.019 0.007 . 1 . . . . . 76 ASP H . 51857 1 809 . 1 . 1 73 73 ASP HA H 1 4.440 0.014 . 1 . . . . . 76 ASP HA . 51857 1 810 . 1 . 1 73 73 ASP HB2 H 1 2.441 0.007 . 1 . . . . . 76 ASP HB2 . 51857 1 811 . 1 . 1 73 73 ASP HB3 H 1 2.441 0.007 . 1 . . . . . 76 ASP HB3 . 51857 1 812 . 1 . 1 73 73 ASP C C 13 175.539 0.001 . 1 . . . . . 76 ASP C . 51857 1 813 . 1 . 1 73 73 ASP CA C 13 53.954 0.025 . 1 . . . . . 76 ASP CA . 51857 1 814 . 1 . 1 73 73 ASP CB C 13 41.194 0.045 . 1 . . . . . 76 ASP CB . 51857 1 815 . 1 . 1 73 73 ASP N N 15 120.391 0.059 . 1 . . . . . 76 ASP N . 51857 1 816 . 1 . 1 74 74 ALA H H 1 7.987 0.005 . 1 . . . . . 77 ALA H . 51857 1 817 . 1 . 1 74 74 ALA HA H 1 4.578 0.525 . 1 . . . . . 77 ALA HA . 51857 1 818 . 1 . 1 74 74 ALA HB1 H 1 1.404 0.579 . 1 . . . . . 77 ALA HB1 . 51857 1 819 . 1 . 1 74 74 ALA HB2 H 1 1.404 0.579 . 1 . . . . . 77 ALA HB2 . 51857 1 820 . 1 . 1 74 74 ALA HB3 H 1 1.404 0.579 . 1 . . . . . 77 ALA HB3 . 51857 1 821 . 1 . 1 74 74 ALA C C 13 175.267 0.000 . 1 . . . . . 77 ALA C . 51857 1 822 . 1 . 1 74 74 ALA CA C 13 50.433 0.097 . 1 . . . . . 77 ALA CA . 51857 1 823 . 1 . 1 74 74 ALA CB C 13 18.093 0.143 . 1 . . . . . 77 ALA CB . 51857 1 824 . 1 . 1 74 74 ALA N N 15 125.156 0.059 . 1 . . . . . 77 ALA N . 51857 1 825 . 1 . 1 75 75 PRO HA H 1 4.423 0.551 . 1 . . . . . 78 PRO HA . 51857 1 826 . 1 . 1 75 75 PRO HB2 H 1 2.320 0.583 . 1 . . . . . 78 PRO HB2 . 51857 1 827 . 1 . 1 75 75 PRO HB3 H 1 2.320 0.583 . 1 . . . . . 78 PRO HB3 . 51857 1 828 . 1 . 1 75 75 PRO HG2 H 1 1.830 0.024 . 1 . . . . . 78 PRO HG2 . 51857 1 829 . 1 . 1 75 75 PRO HG3 H 1 1.830 0.024 . 1 . . . . . 78 PRO HG3 . 51857 1 830 . 1 . 1 75 75 PRO HD2 H 1 3.894 0.761 . 2 . . . . . 78 PRO HD2 . 51857 1 831 . 1 . 1 75 75 PRO HD3 H 1 3.961 0.702 . 2 . . . . . 78 PRO HD3 . 51857 1 832 . 1 . 1 75 75 PRO C C 13 176.004 0.002 . 1 . . . . . 78 PRO C . 51857 1 833 . 1 . 1 75 75 PRO CA C 13 63.126 0.034 . 1 . . . . . 78 PRO CA . 51857 1 834 . 1 . 1 75 75 PRO CB C 13 31.792 0.060 . 1 . . . . . 78 PRO CB . 51857 1 835 . 1 . 1 75 75 PRO CG C 13 27.316 0.000 . 1 . . . . . 78 PRO CG . 51857 1 836 . 1 . 1 75 75 PRO CD C 13 50.233 0.028 . 1 . . . . . 78 PRO CD . 51857 1 837 . 1 . 1 76 76 ARG H H 1 7.858 0.006 . 1 . . . . . 79 ARG H . 51857 1 838 . 1 . 1 76 76 ARG HA H 1 4.294 0.653 . 1 . . . . . 79 ARG HA . 51857 1 839 . 1 . 1 76 76 ARG HB2 H 1 1.980 0.647 . 1 . . . . . 79 ARG HB2 . 51857 1 840 . 1 . 1 76 76 ARG HB3 H 1 1.980 0.647 . 1 . . . . . 79 ARG HB3 . 51857 1 841 . 1 . 1 76 76 ARG HG2 H 1 1.497 0.005 . 1 . . . . . 79 ARG HG2 . 51857 1 842 . 1 . 1 76 76 ARG HG3 H 1 1.497 0.005 . 1 . . . . . 79 ARG HG3 . 51857 1 843 . 1 . 1 76 76 ARG HD2 H 1 3.037 0.000 . 1 . . . . . 79 ARG HD2 . 51857 1 844 . 1 . 1 76 76 ARG HD3 H 1 3.037 0.000 . 1 . . . . . 79 ARG HD3 . 51857 1 845 . 1 . 1 76 76 ARG CA C 13 57.169 0.013 . 1 . . . . . 79 ARG CA . 51857 1 846 . 1 . 1 76 76 ARG CB C 13 31.541 0.023 . 1 . . . . . 79 ARG CB . 51857 1 847 . 1 . 1 76 76 ARG CG C 13 24.680 0.009 . 1 . . . . . 79 ARG CG . 51857 1 848 . 1 . 1 76 76 ARG N N 15 126.557 0.054 . 1 . . . . . 79 ARG N . 51857 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 51857 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assigned chemical shifts for the minor conformer of MazE9' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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-1H TOCSY' . . . 51857 2 2 '2D 1H-1H NOESY' . . . 51857 2 3 '2D 1H-15N HSQC' . . . 51857 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 2 $software_2 . . 51857 2 3 $software_3 . . 51857 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 . 1 . 1 34 34 ALA CA C 13 54.528 0.000 . 1 . . . . . 37 ALA CA . 51857 2 2 . 1 . 1 34 34 ALA CB C 13 17.727 0.000 . 1 . . . . . 37 ALA CB . 51857 2 3 . 1 . 1 35 35 ILE H H 1 7.478 0.011 . 1 . . . . . 38 ILE H . 51857 2 4 . 1 . 1 35 35 ILE CA C 13 63.745 0.095 . 1 . . . . . 38 ILE CA . 51857 2 5 . 1 . 1 35 35 ILE CB C 13 37.956 0.062 . 1 . . . . . 38 ILE CB . 51857 2 6 . 1 . 1 35 35 ILE CG1 C 13 29.043 0.000 . 1 . . . . . 38 ILE CG1 . 51857 2 7 . 1 . 1 35 35 ILE CG2 C 13 18.144 0.000 . 1 . . . . . 38 ILE CG2 . 51857 2 8 . 1 . 1 35 35 ILE CD1 C 13 14.540 0.000 . 1 . . . . . 38 ILE CD1 . 51857 2 9 . 1 . 1 35 35 ILE N N 15 113.871 0.040 . 1 . . . . . 38 ILE N . 51857 2 10 . 1 . 1 36 36 ARG H H 1 7.224 0.008 . 1 . . . . . 39 ARG H . 51857 2 11 . 1 . 1 36 36 ARG CA C 13 58.927 0.051 . 1 . . . . . 39 ARG CA . 51857 2 12 . 1 . 1 36 36 ARG CB C 13 29.642 0.111 . 1 . . . . . 39 ARG CB . 51857 2 13 . 1 . 1 36 36 ARG CG C 13 27.814 0.029 . 1 . . . . . 39 ARG CG . 51857 2 14 . 1 . 1 36 36 ARG CD C 13 43.424 0.056 . 1 . . . . . 39 ARG CD . 51857 2 15 . 1 . 1 36 36 ARG N N 15 116.374 0.036 . 1 . . . . . 39 ARG N . 51857 2 16 . 1 . 1 37 37 VAL H H 1 7.289 0.016 . 1 . . . . . 40 VAL H . 51857 2 17 . 1 . 1 37 37 VAL CA C 13 62.683 0.038 . 1 . . . . . 40 VAL CA . 51857 2 18 . 1 . 1 37 37 VAL CB C 13 31.138 0.037 . 1 . . . . . 40 VAL CB . 51857 2 19 . 1 . 1 37 37 VAL CG1 C 13 20.523 0.000 . 2 . . . . . 40 VAL CG1 . 51857 2 20 . 1 . 1 37 37 VAL CG2 C 13 20.894 0.000 . 2 . . . . . 40 VAL CG2 . 51857 2 21 . 1 . 1 37 37 VAL N N 15 113.910 0.066 . 1 . . . . . 40 VAL N . 51857 2 22 . 1 . 1 38 38 LEU H H 1 7.265 0.007 . 1 . . . . . 41 LEU H . 51857 2 23 . 1 . 1 38 38 LEU CA C 13 55.130 0.022 . 1 . . . . . 41 LEU CA . 51857 2 24 . 1 . 1 38 38 LEU CB C 13 41.051 0.144 . 1 . . . . . 41 LEU CB . 51857 2 25 . 1 . 1 38 38 LEU CG C 13 25.663 0.000 . 1 . . . . . 41 LEU CG . 51857 2 26 . 1 . 1 38 38 LEU CD1 C 13 24.606 0.069 . 2 . . . . . 41 LEU CD1 . 51857 2 27 . 1 . 1 38 38 LEU CD2 C 13 20.995 0.065 . 2 . . . . . 41 LEU CD2 . 51857 2 28 . 1 . 1 38 38 LEU N N 15 120.143 0.113 . 1 . . . . . 41 LEU N . 51857 2 29 . 1 . 1 39 39 ARG H H 1 7.317 0.002 . 1 . . . . . 42 ARG H . 51857 2 30 . 1 . 1 39 39 ARG N N 15 119.403 0.006 . 1 . . . . . 42 ARG N . 51857 2 31 . 1 . 1 41 41 PRO CA C 13 62.649 0.018 . 1 . . . . . 44 PRO CA . 51857 2 32 . 1 . 1 41 41 PRO CB C 13 34.022 0.034 . 1 . . . . . 44 PRO CB . 51857 2 33 . 1 . 1 41 41 PRO CG C 13 24.492 0.000 . 1 . . . . . 44 PRO CG . 51857 2 34 . 1 . 1 41 41 PRO CD C 13 49.705 0.052 . 1 . . . . . 44 PRO CD . 51857 2 35 . 1 . 1 42 42 THR H H 1 8.246 0.008 . 1 . . . . . 45 THR H . 51857 2 36 . 1 . 1 42 42 THR CA C 13 62.229 0.000 . 1 . . . . . 45 THR CA . 51857 2 37 . 1 . 1 42 42 THR CB C 13 69.832 0.044 . 1 . . . . . 45 THR CB . 51857 2 38 . 1 . 1 42 42 THR N N 15 114.888 0.105 . 1 . . . . . 45 THR N . 51857 2 39 . 1 . 1 43 43 LEU H H 1 8.063 0.012 . 1 . . . . . 46 LEU H . 51857 2 40 . 1 . 1 43 43 LEU HB2 H 1 1.461 0.000 . 1 . . . . . 46 LEU HB2 . 51857 2 41 . 1 . 1 43 43 LEU HB3 H 1 1.461 0.000 . 1 . . . . . 46 LEU HB3 . 51857 2 42 . 1 . 1 43 43 LEU HG H 1 1.461 0.000 . 1 . . . . . 46 LEU HG . 51857 2 43 . 1 . 1 43 43 LEU HD11 H 1 0.692 0.000 . 1 . . . . . 46 LEU HD11 . 51857 2 44 . 1 . 1 43 43 LEU HD12 H 1 0.692 0.000 . 1 . . . . . 46 LEU HD12 . 51857 2 45 . 1 . 1 43 43 LEU HD13 H 1 0.692 0.000 . 1 . . . . . 46 LEU HD13 . 51857 2 46 . 1 . 1 43 43 LEU HD21 H 1 0.692 0.000 . 1 . . . . . 46 LEU HD21 . 51857 2 47 . 1 . 1 43 43 LEU HD22 H 1 0.692 0.000 . 1 . . . . . 46 LEU HD22 . 51857 2 48 . 1 . 1 43 43 LEU HD23 H 1 0.692 0.000 . 1 . . . . . 46 LEU HD23 . 51857 2 49 . 1 . 1 43 43 LEU CA C 13 55.590 0.036 . 1 . . . . . 46 LEU CA . 51857 2 50 . 1 . 1 43 43 LEU CB C 13 42.155 0.049 . 1 . . . . . 46 LEU CB . 51857 2 51 . 1 . 1 43 43 LEU N N 15 123.379 0.049 . 1 . . . . . 46 LEU N . 51857 2 52 . 1 . 1 44 44 GLU H H 1 8.218 0.005 . 1 . . . . . 47 GLU H . 51857 2 53 . 1 . 1 44 44 GLU CA C 13 56.579 0.000 . 1 . . . . . 47 GLU CA . 51857 2 54 . 1 . 1 44 44 GLU CB C 13 29.866 0.000 . 1 . . . . . 47 GLU CB . 51857 2 55 . 1 . 1 44 44 GLU CG C 13 36.129 0.000 . 1 . . . . . 47 GLU CG . 51857 2 56 . 1 . 1 44 44 GLU N N 15 120.110 0.042 . 1 . . . . . 47 GLU N . 51857 2 57 . 1 . 1 45 45 ASP H H 1 8.234 0.010 . 1 . . . . . 48 ASP H . 51857 2 58 . 1 . 1 45 45 ASP CA C 13 54.309 0.000 . 1 . . . . . 48 ASP CA . 51857 2 59 . 1 . 1 45 45 ASP CB C 13 41.020 0.000 . 1 . . . . . 48 ASP CB . 51857 2 60 . 1 . 1 45 45 ASP N N 15 120.574 0.048 . 1 . . . . . 48 ASP N . 51857 2 61 . 1 . 1 48 48 ALA CA C 13 52.751 0.135 . 1 . . . . . 51 ALA CA . 51857 2 62 . 1 . 1 48 48 ALA CB C 13 18.987 0.047 . 1 . . . . . 51 ALA CB . 51857 2 63 . 1 . 1 49 49 ASN H H 1 7.865 0.007 . 1 . . . . . 52 ASN H . 51857 2 64 . 1 . 1 49 49 ASN CA C 13 52.944 0.006 . 1 . . . . . 52 ASN CA . 51857 2 65 . 1 . 1 49 49 ASN CB C 13 38.915 0.058 . 1 . . . . . 52 ASN CB . 51857 2 66 . 1 . 1 49 49 ASN N N 15 116.573 0.035 . 1 . . . . . 52 ASN N . 51857 2 67 . 1 . 1 50 50 ALA H H 1 7.696 0.007 . 1 . . . . . 53 ALA H . 51857 2 68 . 1 . 1 50 50 ALA CA C 13 52.265 0.030 . 1 . . . . . 53 ALA CA . 51857 2 69 . 1 . 1 50 50 ALA CB C 13 19.206 0.043 . 1 . . . . . 53 ALA CB . 51857 2 70 . 1 . 1 50 50 ALA N N 15 123.834 0.032 . 1 . . . . . 53 ALA N . 51857 2 71 . 1 . 1 51 51 TRP H H 1 7.751 0.000 . 1 . . . . . 54 TRP H . 51857 2 72 . 1 . 1 51 51 TRP HA H 1 4.519 0.000 . 1 . . . . . 54 TRP HA . 51857 2 73 . 1 . 1 51 51 TRP N N 15 119.115 0.000 . 1 . . . . . 54 TRP N . 51857 2 74 . 1 . 1 54 54 TRP CA C 13 57.481 0.000 . 1 . . . . . 57 TRP CA . 51857 2 75 . 1 . 1 54 54 TRP CB C 13 29.573 0.000 . 1 . . . . . 57 TRP CB . 51857 2 76 . 1 . 1 55 55 SER H H 1 7.794 0.012 . 1 . . . . . 58 SER H . 51857 2 77 . 1 . 1 55 55 SER CA C 13 57.557 0.008 . 1 . . . . . 58 SER CA . 51857 2 78 . 1 . 1 55 55 SER CB C 13 64.002 0.004 . 1 . . . . . 58 SER CB . 51857 2 79 . 1 . 1 55 55 SER N N 15 117.993 0.018 . 1 . . . . . 58 SER N . 51857 2 80 . 1 . 1 56 56 ALA H H 1 8.036 0.007 . 1 . . . . . 59 ALA H . 51857 2 81 . 1 . 1 56 56 ALA CA C 13 52.314 0.102 . 1 . . . . . 59 ALA CA . 51857 2 82 . 1 . 1 56 56 ALA CB C 13 19.109 0.061 . 1 . . . . . 59 ALA CB . 51857 2 83 . 1 . 1 56 56 ALA N N 15 126.133 0.030 . 1 . . . . . 59 ALA N . 51857 2 84 . 1 . 1 57 57 ALA H H 1 7.643 0.007 . 1 . . . . . 60 ALA H . 51857 2 85 . 1 . 1 57 57 ALA CA C 13 53.710 0.000 . 1 . . . . . 60 ALA CA . 51857 2 86 . 1 . 1 57 57 ALA CB C 13 20.095 0.000 . 1 . . . . . 60 ALA CB . 51857 2 87 . 1 . 1 57 57 ALA N N 15 128.649 0.038 . 1 . . . . . 60 ALA N . 51857 2 88 . 1 . 1 59 59 ASP CA C 13 54.378 0.036 . 1 . . . . . 62 ASP CA . 51857 2 89 . 1 . 1 59 59 ASP CB C 13 41.049 0.000 . 1 . . . . . 62 ASP CB . 51857 2 90 . 1 . 1 60 60 THR H H 1 7.950 0.006 . 1 . . . . . 63 THR H . 51857 2 91 . 1 . 1 60 60 THR CA C 13 61.443 0.000 . 1 . . . . . 63 THR CA . 51857 2 92 . 1 . 1 60 60 THR CB C 13 69.866 0.000 . 1 . . . . . 63 THR CB . 51857 2 93 . 1 . 1 60 60 THR N N 15 112.892 0.076 . 1 . . . . . 63 THR N . 51857 2 94 . 1 . 1 64 64 GLU CA C 13 56.444 0.000 . 1 . . . . . 67 GLU CA . 51857 2 95 . 1 . 1 64 64 GLU CB C 13 30.189 0.009 . 1 . . . . . 67 GLU CB . 51857 2 96 . 1 . 1 65 65 GLN H H 1 8.027 0.023 . 1 . . . . . 68 GLN H . 51857 2 97 . 1 . 1 65 65 GLN CA C 13 55.728 0.025 . 1 . . . . . 68 GLN CA . 51857 2 98 . 1 . 1 65 65 GLN CB C 13 29.396 0.054 . 1 . . . . . 68 GLN CB . 51857 2 99 . 1 . 1 65 65 GLN N N 15 120.868 0.053 . 1 . . . . . 68 GLN N . 51857 2 100 . 1 . 1 73 73 ASP CA C 13 54.066 0.079 . 1 . . . . . 76 ASP CA . 51857 2 101 . 1 . 1 73 73 ASP CB C 13 41.162 0.048 . 1 . . . . . 76 ASP CB . 51857 2 102 . 1 . 1 74 74 ALA H H 1 7.810 0.007 . 1 . . . . . 77 ALA H . 51857 2 103 . 1 . 1 74 74 ALA HA H 1 4.195 0.004 . 1 . . . . . 77 ALA HA . 51857 2 104 . 1 . 1 74 74 ALA HB1 H 1 1.164 0.000 . 1 . . . . . 77 ALA HB1 . 51857 2 105 . 1 . 1 74 74 ALA HB2 H 1 1.164 0.000 . 1 . . . . . 77 ALA HB2 . 51857 2 106 . 1 . 1 74 74 ALA HB3 H 1 1.164 0.000 . 1 . . . . . 77 ALA HB3 . 51857 2 107 . 1 . 1 74 74 ALA CA C 13 50.355 0.074 . 1 . . . . . 77 ALA CA . 51857 2 108 . 1 . 1 74 74 ALA CB C 13 19.134 0.000 . 1 . . . . . 77 ALA CB . 51857 2 109 . 1 . 1 74 74 ALA N N 15 122.501 0.031 . 1 . . . . . 77 ALA N . 51857 2 110 . 1 . 1 75 75 PRO CA C 13 62.549 0.004 . 1 . . . . . 78 PRO CA . 51857 2 111 . 1 . 1 75 75 PRO CB C 13 34.103 0.055 . 1 . . . . . 78 PRO CB . 51857 2 112 . 1 . 1 76 76 ARG H H 1 8.102 0.007 . 1 . . . . . 79 ARG H . 51857 2 113 . 1 . 1 76 76 ARG CA C 13 57.443 0.000 . 1 . . . . . 79 ARG CA . 51857 2 114 . 1 . 1 76 76 ARG CB C 13 31.337 0.000 . 1 . . . . . 79 ARG CB . 51857 2 115 . 1 . 1 76 76 ARG N N 15 127.149 0.025 . 1 . . . . . 79 ARG N . 51857 2 stop_ save_