################################### # 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 50752 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name psd95nt_shifts_amb.str _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 2 '3D CBCA(CO)NH' . . . 50752 1 3 '3D HNCACB' . . . 50752 1 4 '3D HNCO' . . . 50752 1 5 '3D HBHA(CO)NH' . . . 50752 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 . . 50752 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 2 2 SER H H 1 8.848 0.002 . 1 . . . . . 0 SER NH . 50752 1 2 . 1 . 1 2 2 SER HA H 1 4.450 0.009 . 1 . . . . . 0 SER HA . 50752 1 3 . 1 . 1 2 2 SER HB2 H 1 3.910 0.003 . 2 . . . . . 0 SER HB2 . 50752 1 4 . 1 . 1 2 2 SER HB3 H 1 3.910 0.003 . 2 . . . . . 0 SER HB3 . 50752 1 5 . 1 . 1 2 2 SER C C 13 174.996 0.000 . 1 . . . . . 0 SER CO . 50752 1 6 . 1 . 1 2 2 SER CA C 13 59.111 0.069 . 1 . . . . . 0 SER CA . 50752 1 7 . 1 . 1 2 2 SER CB C 13 63.813 0.030 . 1 . . . . . 0 SER CB . 50752 1 8 . 1 . 1 2 2 SER N N 15 116.568 0.019 . 1 . . . . . 0 SER N . 50752 1 9 . 1 . 1 3 3 MET H H 1 8.718 0.001 . 1 . . . . . 1 MET NH . 50752 1 10 . 1 . 1 3 3 MET HA H 1 4.577 0.006 . 1 . . . . . 1 MET HA . 50752 1 11 . 1 . 1 3 3 MET HB2 H 1 2.588 0.000 . 2 . . . . . 1 MET HB2 . 50752 1 12 . 1 . 1 3 3 MET HB3 H 1 2.588 0.000 . 2 . . . . . 1 MET HB3 . 50752 1 13 . 1 . 1 3 3 MET C C 13 176.191 0.000 . 1 . . . . . 1 MET CO . 50752 1 14 . 1 . 1 3 3 MET CA C 13 55.608 0.190 . 1 . . . . . 1 MET CA . 50752 1 15 . 1 . 1 3 3 MET CB C 13 32.082 0.100 . 1 . . . . . 1 MET CB . 50752 1 16 . 1 . 1 3 3 MET N N 15 122.007 0.022 . 1 . . . . . 1 MET N . 50752 1 17 . 1 . 1 4 4 ASP H H 1 8.235 0.002 . 1 . . . . . 2 ASP NH . 50752 1 18 . 1 . 1 4 4 ASP HA H 1 4.596 0.009 . 1 . . . . . 2 ASP HA . 50752 1 19 . 1 . 1 4 4 ASP HB2 H 1 2.699 0.004 . 2 . . . . . 2 ASP HB2 . 50752 1 20 . 1 . 1 4 4 ASP HB3 H 1 2.699 0.004 . 2 . . . . . 2 ASP HB3 . 50752 1 21 . 1 . 1 4 4 ASP C C 13 176.182 0.000 . 1 . . . . . 2 ASP CO . 50752 1 22 . 1 . 1 4 4 ASP CA C 13 54.811 0.025 . 1 . . . . . 2 ASP CA . 50752 1 23 . 1 . 1 4 4 ASP CB C 13 40.863 0.024 . 1 . . . . . 2 ASP CB . 50752 1 24 . 1 . 1 4 4 ASP N N 15 121.576 0.040 . 1 . . . . . 2 ASP N . 50752 1 25 . 1 . 1 5 5 CYS H H 1 8.329 0.003 . 1 . . . . . 3 CYS NH . 50752 1 26 . 1 . 1 5 5 CYS HA H 1 4.497 0.002 . 1 . . . . . 3 CYS HA . 50752 1 27 . 1 . 1 5 5 CYS HB2 H 1 2.948 0.007 . 2 . . . . . 3 CYS HB2 . 50752 1 28 . 1 . 1 5 5 CYS HB3 H 1 2.948 0.007 . 2 . . . . . 3 CYS HB3 . 50752 1 29 . 1 . 1 5 5 CYS C C 13 174.542 0.000 . 1 . . . . . 3 CYS CO . 50752 1 30 . 1 . 1 5 5 CYS CA C 13 58.575 0.008 . 1 . . . . . 3 CYS CA . 50752 1 31 . 1 . 1 5 5 CYS CB C 13 27.810 0.004 . 1 . . . . . 3 CYS CB . 50752 1 32 . 1 . 1 5 5 CYS N N 15 119.577 0.025 . 1 . . . . . 3 CYS N . 50752 1 33 . 1 . 1 6 6 LEU H H 1 8.381 0.001 . 1 . . . . . 4 LEU NH . 50752 1 34 . 1 . 1 6 6 LEU HA H 1 4.357 0.000 . 1 . . . . . 4 LEU HA . 50752 1 35 . 1 . 1 6 6 LEU HB2 H 1 1.627 0.000 . 2 . . . . . 4 LEU HB2 . 50752 1 36 . 1 . 1 6 6 LEU HB3 H 1 1.627 0.000 . 2 . . . . . 4 LEU HB3 . 50752 1 37 . 1 . 1 6 6 LEU C C 13 177.161 0.000 . 1 . . . . . 4 LEU CO . 50752 1 38 . 1 . 1 6 6 LEU CA C 13 55.333 0.074 . 1 . . . . . 4 LEU CA . 50752 1 39 . 1 . 1 6 6 LEU CB C 13 42.248 0.013 . 1 . . . . . 4 LEU CB . 50752 1 40 . 1 . 1 6 6 LEU N N 15 124.675 0.028 . 1 . . . . . 4 LEU N . 50752 1 41 . 1 . 1 7 7 CYS H H 1 8.355 0.001 . 1 . . . . . 5 CYS NH . 50752 1 42 . 1 . 1 7 7 CYS HA H 1 4.500 0.000 . 1 . . . . . 5 CYS HA . 50752 1 43 . 1 . 1 7 7 CYS HB2 H 1 2.889 0.000 . 2 . . . . . 5 CYS HB2 . 50752 1 44 . 1 . 1 7 7 CYS HB3 H 1 2.889 0.000 . 2 . . . . . 5 CYS HB3 . 50752 1 45 . 1 . 1 7 7 CYS C C 13 174.320 0.000 . 1 . . . . . 5 CYS CO . 50752 1 46 . 1 . 1 7 7 CYS CA C 13 58.498 0.002 . 1 . . . . . 5 CYS CA . 50752 1 47 . 1 . 1 7 7 CYS CB C 13 27.769 0.001 . 1 . . . . . 5 CYS CB . 50752 1 48 . 1 . 1 7 7 CYS N N 15 121.101 0.022 . 1 . . . . . 5 CYS N . 50752 1 49 . 1 . 1 8 8 ILE H H 1 8.333 0.003 . 1 . . . . . 6 ILE NH . 50752 1 50 . 1 . 1 8 8 ILE HA H 1 4.205 0.001 . 1 . . . . . 6 ILE HA . 50752 1 51 . 1 . 1 8 8 ILE HB H 1 1.860 0.006 . 1 . . . . . 6 ILE HB . 50752 1 52 . 1 . 1 8 8 ILE C C 13 176.212 0.000 . 1 . . . . . 6 ILE CO . 50752 1 53 . 1 . 1 8 8 ILE CA C 13 61.204 0.085 . 1 . . . . . 6 ILE CA . 50752 1 54 . 1 . 1 8 8 ILE CB C 13 38.540 0.060 . 1 . . . . . 6 ILE CB . 50752 1 55 . 1 . 1 8 8 ILE N N 15 124.735 0.024 . 1 . . . . . 6 ILE N . 50752 1 56 . 1 . 1 9 9 VAL H H 1 8.415 0.005 . 1 . . . . . 7 VAL NH . 50752 1 57 . 1 . 1 9 9 VAL HA H 1 4.190 0.008 . 1 . . . . . 7 VAL HA . 50752 1 58 . 1 . 1 9 9 VAL HB H 1 2.058 0.023 . 1 . . . . . 7 VAL HB . 50752 1 59 . 1 . 1 9 9 VAL C C 13 176.363 0.000 . 1 . . . . . 7 VAL CO . 50752 1 60 . 1 . 1 9 9 VAL CA C 13 62.278 0.015 . 1 . . . . . 7 VAL CA . 50752 1 61 . 1 . 1 9 9 VAL CB C 13 32.709 0.034 . 1 . . . . . 7 VAL CB . 50752 1 62 . 1 . 1 9 9 VAL N N 15 126.157 0.125 . 1 . . . . . 7 VAL N . 50752 1 63 . 1 . 1 10 10 THR H H 1 8.422 0.001 . 1 . . . . . 8 THR NH . 50752 1 64 . 1 . 1 10 10 THR HA H 1 4.436 0.000 . 1 . . . . . 8 THR HA . 50752 1 65 . 1 . 1 10 10 THR HB H 1 4.230 0.012 . 1 . . . . . 8 THR HB . 50752 1 66 . 1 . 1 10 10 THR C C 13 174.548 0.000 . 1 . . . . . 8 THR CO . 50752 1 67 . 1 . 1 10 10 THR CA C 13 61.901 0.182 . 1 . . . . . 8 THR CA . 50752 1 68 . 1 . 1 10 10 THR CB C 13 69.764 0.091 . 1 . . . . . 8 THR CB . 50752 1 69 . 1 . 1 10 10 THR N N 15 119.489 0.029 . 1 . . . . . 8 THR N . 50752 1 70 . 1 . 1 11 11 THR H H 1 8.218 0.001 . 1 . . . . . 9 THR NH . 50752 1 71 . 1 . 1 11 11 THR HA H 1 4.262 0.051 . 1 . . . . . 9 THR HA . 50752 1 72 . 1 . 1 11 11 THR C C 13 174.324 0.000 . 1 . . . . . 9 THR CO . 50752 1 73 . 1 . 1 11 11 THR CA C 13 62.103 0.183 . 1 . . . . . 9 THR CA . 50752 1 74 . 1 . 1 11 11 THR CB C 13 69.813 0.061 . 1 . . . . . 9 THR CB . 50752 1 75 . 1 . 1 11 11 THR N N 15 117.509 0.038 . 1 . . . . . 9 THR N . 50752 1 76 . 1 . 1 12 12 LYS H H 1 8.407 0.002 . 1 . . . . . 10 LYS NH . 50752 1 77 . 1 . 1 12 12 LYS HA H 1 4.262 0.000 . 1 . . . . . 10 LYS HA . 50752 1 78 . 1 . 1 12 12 LYS HB2 H 1 1.679 0.000 . 2 . . . . . 10 LYS HB2 . 50752 1 79 . 1 . 1 12 12 LYS HB3 H 1 1.679 0.000 . 2 . . . . . 10 LYS HB3 . 50752 1 80 . 1 . 1 12 12 LYS C C 13 176.037 0.000 . 1 . . . . . 10 LYS CO . 50752 1 81 . 1 . 1 12 12 LYS CA C 13 56.439 0.002 . 1 . . . . . 10 LYS CA . 50752 1 82 . 1 . 1 12 12 LYS CB C 13 32.987 0.005 . 1 . . . . . 10 LYS CB . 50752 1 83 . 1 . 1 12 12 LYS N N 15 124.888 0.046 . 1 . . . . . 10 LYS N . 50752 1 84 . 1 . 1 13 13 LYS H H 1 8.363 0.002 . 1 . . . . . 11 LYS NH . 50752 1 85 . 1 . 1 13 13 LYS HA H 1 4.290 0.022 . 1 . . . . . 11 LYS HA . 50752 1 86 . 1 . 1 13 13 LYS HB2 H 1 1.654 0.006 . 2 . . . . . 11 LYS HB2 . 50752 1 87 . 1 . 1 13 13 LYS HB3 H 1 1.654 0.006 . 2 . . . . . 11 LYS HB3 . 50752 1 88 . 1 . 1 13 13 LYS C C 13 175.896 0.000 . 1 . . . . . 11 LYS CO . 50752 1 89 . 1 . 1 13 13 LYS CA C 13 56.102 0.221 . 1 . . . . . 11 LYS CA . 50752 1 90 . 1 . 1 13 13 LYS CB C 13 33.223 0.033 . 1 . . . . . 11 LYS CB . 50752 1 91 . 1 . 1 13 13 LYS N N 15 123.688 0.037 . 1 . . . . . 11 LYS N . 50752 1 92 . 1 . 1 14 14 TYR H H 1 8.324 0.001 . 1 . . . . . 12 TYR NH . 50752 1 93 . 1 . 1 14 14 TYR HA H 1 4.515 0.000 . 1 . . . . . 12 TYR HA . 50752 1 94 . 1 . 1 14 14 TYR HB2 H 1 2.884 0.010 . 2 . . . . . 12 TYR HB2 . 50752 1 95 . 1 . 1 14 14 TYR HB3 H 1 2.884 0.010 . 2 . . . . . 12 TYR HB3 . 50752 1 96 . 1 . 1 14 14 TYR C C 13 175.401 0.000 . 1 . . . . . 12 TYR CO . 50752 1 97 . 1 . 1 14 14 TYR CA C 13 57.880 0.115 . 1 . . . . . 12 TYR CA . 50752 1 98 . 1 . 1 14 14 TYR CB C 13 39.125 0.001 . 1 . . . . . 12 TYR CB . 50752 1 99 . 1 . 1 14 14 TYR N N 15 122.332 0.040 . 1 . . . . . 12 TYR N . 50752 1 100 . 1 . 1 15 15 ARG H H 1 8.277 0.002 . 1 . . . . . 13 ARG NH . 50752 1 101 . 1 . 1 15 15 ARG HA H 1 4.234 0.008 . 1 . . . . . 13 ARG HA . 50752 1 102 . 1 . 1 15 15 ARG HB2 H 1 1.652 0.007 . 2 . . . . . 13 ARG HB2 . 50752 1 103 . 1 . 1 15 15 ARG HB3 H 1 1.652 0.007 . 2 . . . . . 13 ARG HB3 . 50752 1 104 . 1 . 1 15 15 ARG C C 13 175.569 0.000 . 1 . . . . . 13 ARG CO . 50752 1 105 . 1 . 1 15 15 ARG CA C 13 55.904 0.064 . 1 . . . . . 13 ARG CA . 50752 1 106 . 1 . 1 15 15 ARG CB C 13 31.003 0.021 . 1 . . . . . 13 ARG CB . 50752 1 107 . 1 . 1 15 15 ARG N N 15 123.855 0.038 . 1 . . . . . 13 ARG N . 50752 1 108 . 1 . 1 16 16 TYR H H 1 8.246 0.002 . 1 . . . . . 14 TYR NH . 50752 1 109 . 1 . 1 16 16 TYR HA H 1 4.460 0.031 . 1 . . . . . 14 TYR HA . 50752 1 110 . 1 . 1 16 16 TYR HB2 H 1 3.008 0.003 . 2 . . . . . 14 TYR HB2 . 50752 1 111 . 1 . 1 16 16 TYR HB3 H 1 3.008 0.003 . 2 . . . . . 14 TYR HB3 . 50752 1 112 . 1 . 1 16 16 TYR C C 13 176.611 0.000 . 1 . . . . . 14 TYR CO . 50752 1 113 . 1 . 1 16 16 TYR CA C 13 58.305 0.019 . 1 . . . . . 14 TYR CA . 50752 1 114 . 1 . 1 16 16 TYR CB C 13 38.423 0.003 . 1 . . . . . 14 TYR CB . 50752 1 115 . 1 . 1 16 16 TYR N N 15 122.130 0.043 . 1 . . . . . 14 TYR N . 50752 1 116 . 1 . 1 17 17 GLN H H 1 8.334 0.002 . 1 . . . . . 15 GLN NH . 50752 1 117 . 1 . 1 17 17 GLN HA H 1 4.215 0.000 . 1 . . . . . 15 GLN HA . 50752 1 118 . 1 . 1 17 17 GLN HB2 H 1 1.970 0.000 . 2 . . . . . 15 GLN HB2 . 50752 1 119 . 1 . 1 17 17 GLN HB3 H 1 1.970 0.000 . 2 . . . . . 15 GLN HB3 . 50752 1 120 . 1 . 1 17 17 GLN C C 13 175.323 0.000 . 1 . . . . . 15 GLN CO . 50752 1 121 . 1 . 1 17 17 GLN CA C 13 56.180 0.019 . 1 . . . . . 15 GLN CA . 50752 1 122 . 1 . 1 17 17 GLN CB C 13 29.424 0.006 . 1 . . . . . 15 GLN CB . 50752 1 123 . 1 . 1 17 17 GLN N N 15 121.927 0.029 . 1 . . . . . 15 GLN N . 50752 1 124 . 1 . 1 18 18 ASP H H 1 8.331 0.003 . 1 . . . . . 16 ASP NH . 50752 1 125 . 1 . 1 18 18 ASP HA H 1 4.549 0.004 . 1 . . . . . 16 ASP HA . 50752 1 126 . 1 . 1 18 18 ASP HB2 H 1 2.713 0.001 . 2 . . . . . 16 ASP HB2 . 50752 1 127 . 1 . 1 18 18 ASP HB3 H 1 2.713 0.001 . 2 . . . . . 16 ASP HB3 . 50752 1 128 . 1 . 1 18 18 ASP C C 13 176.197 0.000 . 1 . . . . . 16 ASP CO . 50752 1 129 . 1 . 1 18 18 ASP CA C 13 54.719 0.004 . 1 . . . . . 16 ASP CA . 50752 1 130 . 1 . 1 18 18 ASP CB C 13 40.731 0.019 . 1 . . . . . 16 ASP CB . 50752 1 131 . 1 . 1 18 18 ASP N N 15 121.451 0.057 . 1 . . . . . 16 ASP N . 50752 1 132 . 1 . 1 19 19 GLU H H 1 8.351 0.002 . 1 . . . . . 17 GLU NH . 50752 1 133 . 1 . 1 19 19 GLU HA H 1 4.289 0.000 . 1 . . . . . 17 GLU HA . 50752 1 134 . 1 . 1 19 19 GLU HB2 H 1 2.021 0.052 . 2 . . . . . 17 GLU HB2 . 50752 1 135 . 1 . 1 19 19 GLU HB3 H 1 2.021 0.052 . 2 . . . . . 17 GLU HB3 . 50752 1 136 . 1 . 1 19 19 GLU C C 13 176.085 0.000 . 1 . . . . . 17 GLU CO . 50752 1 137 . 1 . 1 19 19 GLU CA C 13 56.556 0.001 . 1 . . . . . 17 GLU CA . 50752 1 138 . 1 . 1 19 19 GLU CB C 13 29.905 0.024 . 1 . . . . . 17 GLU CB . 50752 1 139 . 1 . 1 19 19 GLU N N 15 120.768 0.036 . 1 . . . . . 17 GLU N . 50752 1 140 . 1 . 1 20 20 ASP H H 1 8.467 0.002 . 1 . . . . . 18 ASP NH . 50752 1 141 . 1 . 1 20 20 ASP HA H 1 4.660 0.010 . 1 . . . . . 18 ASP HA . 50752 1 142 . 1 . 1 20 20 ASP HB2 H 1 2.692 0.000 . 2 . . . . . 18 ASP HB2 . 50752 1 143 . 1 . 1 20 20 ASP HB3 H 1 2.692 0.000 . 2 . . . . . 18 ASP HB3 . 50752 1 144 . 1 . 1 20 20 ASP C C 13 175.879 0.000 . 1 . . . . . 18 ASP CO . 50752 1 145 . 1 . 1 20 20 ASP CA C 13 54.354 0.026 . 1 . . . . . 18 ASP CA . 50752 1 146 . 1 . 1 20 20 ASP CB C 13 40.764 0.015 . 1 . . . . . 18 ASP CB . 50752 1 147 . 1 . 1 20 20 ASP N N 15 121.500 0.052 . 1 . . . . . 18 ASP N . 50752 1 148 . 1 . 1 21 21 THR H H 1 8.094 0.002 . 1 . . . . . 19 THR NH . 50752 1 149 . 1 . 1 21 21 THR HA H 1 4.553 0.000 . 1 . . . . . 19 THR HA . 50752 1 150 . 1 . 1 21 21 THR HB H 1 4.108 0.000 . 1 . . . . . 19 THR HB . 50752 1 151 . 1 . 1 21 21 THR C C 13 174.457 0.000 . 1 . . . . . 19 THR CO . 50752 1 152 . 1 . 1 21 21 THR CA C 13 60.027 0.000 . 1 . . . . . 19 THR CA . 50752 1 153 . 1 . 1 21 21 THR CB C 13 69.861 0.000 . 1 . . . . . 19 THR CB . 50752 1 154 . 1 . 1 21 21 THR N N 15 117.593 0.047 . 1 . . . . . 19 THR N . 50752 1 155 . 1 . 1 23 23 PRO HA H 1 4.398 0.000 . 1 . . . . . 21 PRO HA . 50752 1 156 . 1 . 1 23 23 PRO HB2 H 1 1.916 0.000 . 2 . . . . . 21 PRO HB2 . 50752 1 157 . 1 . 1 23 23 PRO HB3 H 1 2.263 0.000 . 2 . . . . . 21 PRO HB3 . 50752 1 158 . 1 . 1 23 23 PRO C C 13 176.895 0.000 . 1 . . . . . 21 PRO CO . 50752 1 159 . 1 . 1 23 23 PRO CA C 13 62.800 0.000 . 1 . . . . . 21 PRO CA . 50752 1 160 . 1 . 1 23 23 PRO CB C 13 31.889 0.000 . 1 . . . . . 21 PRO CB . 50752 1 161 . 1 . 1 24 24 LEU H H 1 8.398 0.004 . 1 . . . . . 22 LEU NH . 50752 1 162 . 1 . 1 24 24 LEU HA H 1 4.344 0.000 . 1 . . . . . 22 LEU HA . 50752 1 163 . 1 . 1 24 24 LEU HB2 H 1 1.586 0.003 . 2 . . . . . 22 LEU HB2 . 50752 1 164 . 1 . 1 24 24 LEU HB3 H 1 1.586 0.003 . 2 . . . . . 22 LEU HB3 . 50752 1 165 . 1 . 1 24 24 LEU C C 13 176.197 0.000 . 1 . . . . . 22 LEU CO . 50752 1 166 . 1 . 1 24 24 LEU CA C 13 55.377 0.075 . 1 . . . . . 22 LEU CA . 50752 1 167 . 1 . 1 24 24 LEU CB C 13 42.430 0.059 . 1 . . . . . 22 LEU CB . 50752 1 168 . 1 . 1 24 24 LEU N N 15 122.715 0.111 . 1 . . . . . 22 LEU N . 50752 1 169 . 1 . 1 25 25 GLU H H 1 8.410 0.002 . 1 . . . . . 23 GLU NH . 50752 1 170 . 1 . 1 25 25 GLU HA H 1 4.257 0.043 . 1 . . . . . 23 GLU HA . 50752 1 171 . 1 . 1 25 25 GLU HB2 H 1 1.922 0.000 . 2 . . . . . 23 GLU HB2 . 50752 1 172 . 1 . 1 25 25 GLU HB3 H 1 1.922 0.000 . 2 . . . . . 23 GLU HB3 . 50752 1 173 . 1 . 1 25 25 GLU C C 13 176.075 0.000 . 1 . . . . . 23 GLU CO . 50752 1 174 . 1 . 1 25 25 GLU CA C 13 56.443 0.049 . 1 . . . . . 23 GLU CA . 50752 1 175 . 1 . 1 25 25 GLU CB C 13 29.792 0.285 . 1 . . . . . 23 GLU CB . 50752 1 176 . 1 . 1 25 25 GLU N N 15 122.312 0.069 . 1 . . . . . 23 GLU N . 50752 1 177 . 1 . 1 26 26 HIS H H 1 8.601 0.001 . 1 . . . . . 24 HIS NH . 50752 1 178 . 1 . 1 26 26 HIS HA H 1 4.723 0.007 . 1 . . . . . 24 HIS HA . 50752 1 179 . 1 . 1 26 26 HIS HB2 H 1 3.205 0.000 . 2 . . . . . 24 HIS HB2 . 50752 1 180 . 1 . 1 26 26 HIS HB3 H 1 3.205 0.000 . 2 . . . . . 24 HIS HB3 . 50752 1 181 . 1 . 1 26 26 HIS C C 13 174.138 0.000 . 1 . . . . . 24 HIS CO . 50752 1 182 . 1 . 1 26 26 HIS CA C 13 54.927 0.012 . 1 . . . . . 24 HIS CA . 50752 1 183 . 1 . 1 26 26 HIS CB C 13 29.003 0.011 . 1 . . . . . 24 HIS CB . 50752 1 184 . 1 . 1 26 26 HIS N N 15 119.702 0.020 . 1 . . . . . 24 HIS N . 50752 1 185 . 1 . 1 27 27 SER H H 1 8.529 0.002 . 1 . . . . . 25 SER NH . 50752 1 186 . 1 . 1 27 27 SER HA H 1 4.746 0.000 . 1 . . . . . 25 SER HA . 50752 1 187 . 1 . 1 27 27 SER HB2 H 1 3.852 0.000 . 2 . . . . . 25 SER HB2 . 50752 1 188 . 1 . 1 27 27 SER HB3 H 1 3.852 0.000 . 2 . . . . . 25 SER HB3 . 50752 1 189 . 1 . 1 27 27 SER CA C 13 56.569 0.000 . 1 . . . . . 25 SER CA . 50752 1 190 . 1 . 1 27 27 SER CB C 13 63.436 0.000 . 1 . . . . . 25 SER CB . 50752 1 191 . 1 . 1 27 27 SER N N 15 119.299 0.026 . 1 . . . . . 25 SER N . 50752 1 192 . 1 . 1 28 28 PRO HA H 1 4.426 0.000 . 1 . . . . . 26 PRO HA . 50752 1 193 . 1 . 1 28 28 PRO HB2 H 1 1.895 0.000 . 2 . . . . . 26 PRO HB2 . 50752 1 194 . 1 . 1 28 28 PRO HB3 H 1 2.291 0.000 . 2 . . . . . 26 PRO HB3 . 50752 1 195 . 1 . 1 28 28 PRO C C 13 176.474 0.000 . 1 . . . . . 26 PRO CO . 50752 1 196 . 1 . 1 28 28 PRO CA C 13 63.259 0.000 . 1 . . . . . 26 PRO CA . 50752 1 197 . 1 . 1 28 28 PRO CB C 13 31.952 0.000 . 1 . . . . . 26 PRO CB . 50752 1 198 . 1 . 1 29 29 ALA H H 1 8.419 0.001 . 1 . . . . . 27 ALA NH . 50752 1 199 . 1 . 1 29 29 ALA HA H 1 4.234 0.000 . 1 . . . . . 27 ALA HA . 50752 1 200 . 1 . 1 29 29 ALA HB1 H 1 1.326 0.008 . 1 . . . . . 27 ALA HB1 . 50752 1 201 . 1 . 1 29 29 ALA HB2 H 1 1.326 0.008 . 1 . . . . . 27 ALA HB2 . 50752 1 202 . 1 . 1 29 29 ALA HB3 H 1 1.326 0.008 . 1 . . . . . 27 ALA HB3 . 50752 1 203 . 1 . 1 29 29 ALA C C 13 177.465 0.000 . 1 . . . . . 27 ALA CO . 50752 1 204 . 1 . 1 29 29 ALA CA C 13 52.678 0.130 . 1 . . . . . 27 ALA CA . 50752 1 205 . 1 . 1 29 29 ALA CB C 13 18.961 0.189 . 1 . . . . . 27 ALA CB . 50752 1 206 . 1 . 1 29 29 ALA N N 15 124.417 0.031 . 1 . . . . . 27 ALA N . 50752 1 207 . 1 . 1 30 30 HIS H H 1 8.477 0.003 . 1 . . . . . 28 HIS NH . 50752 1 208 . 1 . 1 30 30 HIS HA H 1 4.704 0.002 . 1 . . . . . 28 HIS HA . 50752 1 209 . 1 . 1 30 30 HIS HB2 H 1 3.184 0.001 . 2 . . . . . 28 HIS HB2 . 50752 1 210 . 1 . 1 30 30 HIS HB3 H 1 3.184 0.001 . 2 . . . . . 28 HIS HB3 . 50752 1 211 . 1 . 1 30 30 HIS C C 13 174.055 0.000 . 1 . . . . . 28 HIS CO . 50752 1 212 . 1 . 1 30 30 HIS CA C 13 54.799 0.018 . 1 . . . . . 28 HIS CA . 50752 1 213 . 1 . 1 30 30 HIS CB C 13 29.060 0.010 . 1 . . . . . 28 HIS CB . 50752 1 214 . 1 . 1 30 30 HIS N N 15 118.042 0.114 . 1 . . . . . 28 HIS N . 50752 1 215 . 1 . 1 31 31 LEU H H 1 8.508 0.002 . 1 . . . . . 29 LEU NH . 50752 1 216 . 1 . 1 31 31 LEU HA H 1 4.596 0.000 . 1 . . . . . 29 LEU HA . 50752 1 217 . 1 . 1 31 31 LEU HB2 H 1 1.588 0.000 . 2 . . . . . 29 LEU HB2 . 50752 1 218 . 1 . 1 31 31 LEU HB3 H 1 1.588 0.000 . 2 . . . . . 29 LEU HB3 . 50752 1 219 . 1 . 1 31 31 LEU CA C 13 53.138 0.000 . 1 . . . . . 29 LEU CA . 50752 1 220 . 1 . 1 31 31 LEU CB C 13 41.467 0.000 . 1 . . . . . 29 LEU CB . 50752 1 221 . 1 . 1 31 31 LEU N N 15 125.989 0.031 . 1 . . . . . 29 LEU N . 50752 1 222 . 1 . 1 32 32 PRO HA H 1 4.425 0.000 . 1 . . . . . 30 PRO HA . 50752 1 223 . 1 . 1 32 32 PRO HB2 H 1 1.916 0.000 . 2 . . . . . 30 PRO HB2 . 50752 1 224 . 1 . 1 32 32 PRO HB3 H 1 2.291 0.000 . 2 . . . . . 30 PRO HB3 . 50752 1 225 . 1 . 1 32 32 PRO C C 13 176.697 0.000 . 1 . . . . . 30 PRO CO . 50752 1 226 . 1 . 1 32 32 PRO CA C 13 63.286 0.000 . 1 . . . . . 30 PRO CA . 50752 1 227 . 1 . 1 32 32 PRO CB C 13 31.913 0.000 . 1 . . . . . 30 PRO CB . 50752 1 228 . 1 . 1 33 33 ASN H H 1 8.626 0.001 . 1 . . . . . 31 ASN NH . 50752 1 229 . 1 . 1 33 33 ASN HA H 1 4.602 0.005 . 1 . . . . . 31 ASN HA . 50752 1 230 . 1 . 1 33 33 ASN HB2 H 1 2.819 0.000 . 2 . . . . . 31 ASN HB2 . 50752 1 231 . 1 . 1 33 33 ASN HB3 H 1 2.819 0.000 . 2 . . . . . 31 ASN HB3 . 50752 1 232 . 1 . 1 33 33 ASN C C 13 175.276 0.000 . 1 . . . . . 31 ASN CO . 50752 1 233 . 1 . 1 33 33 ASN CA C 13 53.382 0.009 . 1 . . . . . 31 ASN CA . 50752 1 234 . 1 . 1 33 33 ASN CB C 13 38.485 0.004 . 1 . . . . . 31 ASN CB . 50752 1 235 . 1 . 1 33 33 ASN N N 15 118.760 0.029 . 1 . . . . . 31 ASN N . 50752 1 236 . 1 . 1 34 34 GLN H H 1 8.394 0.002 . 1 . . . . . 32 GLN NH . 50752 1 237 . 1 . 1 34 34 GLN HA H 1 4.312 0.004 . 1 . . . . . 32 GLN HA . 50752 1 238 . 1 . 1 34 34 GLN HB2 H 1 2.041 0.021 . 2 . . . . . 32 GLN HB2 . 50752 1 239 . 1 . 1 34 34 GLN HB3 H 1 2.041 0.021 . 2 . . . . . 32 GLN HB3 . 50752 1 240 . 1 . 1 34 34 GLN C C 13 175.741 0.000 . 1 . . . . . 32 GLN CO . 50752 1 241 . 1 . 1 34 34 GLN CA C 13 55.946 0.034 . 1 . . . . . 32 GLN CA . 50752 1 242 . 1 . 1 34 34 GLN CB C 13 29.501 0.012 . 1 . . . . . 32 GLN CB . 50752 1 243 . 1 . 1 34 34 GLN N N 15 121.251 0.036 . 1 . . . . . 32 GLN N . 50752 1 244 . 1 . 1 35 35 ALA H H 1 8.457 0.001 . 1 . . . . . 33 ALA NH . 50752 1 245 . 1 . 1 35 35 ALA HA H 1 4.277 0.006 . 1 . . . . . 33 ALA HA . 50752 1 246 . 1 . 1 35 35 ALA HB1 H 1 1.390 0.000 . 1 . . . . . 33 ALA HB1 . 50752 1 247 . 1 . 1 35 35 ALA HB2 H 1 1.390 0.000 . 1 . . . . . 33 ALA HB2 . 50752 1 248 . 1 . 1 35 35 ALA HB3 H 1 1.390 0.000 . 1 . . . . . 33 ALA HB3 . 50752 1 249 . 1 . 1 35 35 ALA C C 13 177.511 0.000 . 1 . . . . . 33 ALA CO . 50752 1 250 . 1 . 1 35 35 ALA CA C 13 52.760 0.014 . 1 . . . . . 33 ALA CA . 50752 1 251 . 1 . 1 35 35 ALA CB C 13 19.024 0.043 . 1 . . . . . 33 ALA CB . 50752 1 252 . 1 . 1 35 35 ALA N N 15 125.567 0.033 . 1 . . . . . 33 ALA N . 50752 1 253 . 1 . 1 36 36 ASN H H 1 8.464 0.002 . 1 . . . . . 34 ASN NH . 50752 1 254 . 1 . 1 36 36 ASN HA H 1 4.694 0.000 . 1 . . . . . 34 ASN HA . 50752 1 255 . 1 . 1 36 36 ASN HB2 H 1 2.785 0.001 . 2 . . . . . 34 ASN HB2 . 50752 1 256 . 1 . 1 36 36 ASN HB3 H 1 2.785 0.001 . 2 . . . . . 34 ASN HB3 . 50752 1 257 . 1 . 1 36 36 ASN C C 13 174.899 0.000 . 1 . . . . . 34 ASN CO . 50752 1 258 . 1 . 1 36 36 ASN CA C 13 53.045 0.044 . 1 . . . . . 34 ASN CA . 50752 1 259 . 1 . 1 36 36 ASN CB C 13 38.882 0.029 . 1 . . . . . 34 ASN CB . 50752 1 260 . 1 . 1 36 36 ASN N N 15 117.999 0.047 . 1 . . . . . 34 ASN N . 50752 1 261 . 1 . 1 37 37 SER H H 1 8.234 0.002 . 1 . . . . . 35 SER NH . 50752 1 262 . 1 . 1 37 37 SER HA H 1 4.745 0.000 . 1 . . . . . 35 SER HA . 50752 1 263 . 1 . 1 37 37 SER HB2 H 1 3.823 0.000 . 2 . . . . . 35 SER HB2 . 50752 1 264 . 1 . 1 37 37 SER HB3 H 1 3.823 0.000 . 2 . . . . . 35 SER HB3 . 50752 1 265 . 1 . 1 37 37 SER CA C 13 56.633 0.000 . 1 . . . . . 35 SER CA . 50752 1 266 . 1 . 1 37 37 SER CB C 13 63.286 0.000 . 1 . . . . . 35 SER CB . 50752 1 267 . 1 . 1 37 37 SER N N 15 117.863 0.027 . 1 . . . . . 35 SER N . 50752 1 268 . 1 . 1 39 39 PRO HA H 1 4.493 0.000 . 1 . . . . . 37 PRO HA . 50752 1 269 . 1 . 1 39 39 PRO HB2 H 1 1.855 0.000 . 2 . . . . . 37 PRO HB2 . 50752 1 270 . 1 . 1 39 39 PRO HB3 H 1 2.244 0.000 . 2 . . . . . 37 PRO HB3 . 50752 1 271 . 1 . 1 39 39 PRO CA C 13 62.821 0.000 . 1 . . . . . 37 PRO CA . 50752 1 272 . 1 . 1 39 39 PRO CB C 13 31.928 0.000 . 1 . . . . . 37 PRO CB . 50752 1 273 . 1 . 1 40 40 VAL H H 1 8.335 0.002 . 1 . . . . . 38 VAL NH . 50752 1 274 . 1 . 1 40 40 VAL HA H 1 4.051 0.006 . 1 . . . . . 38 VAL HA . 50752 1 275 . 1 . 1 40 40 VAL HB H 1 1.989 0.011 . 1 . . . . . 38 VAL HB . 50752 1 276 . 1 . 1 40 40 VAL C C 13 176.036 0.000 . 1 . . . . . 38 VAL CO . 50752 1 277 . 1 . 1 40 40 VAL CA C 13 62.351 0.072 . 1 . . . . . 38 VAL CA . 50752 1 278 . 1 . 1 40 40 VAL CB C 13 32.619 0.056 . 1 . . . . . 38 VAL CB . 50752 1 279 . 1 . 1 40 40 VAL N N 15 121.895 0.060 . 1 . . . . . 38 VAL N . 50752 1 280 . 1 . 1 41 41 ILE H H 1 8.421 0.002 . 1 . . . . . 39 ILE NH . 50752 1 281 . 1 . 1 41 41 ILE HA H 1 4.190 0.004 . 1 . . . . . 39 ILE HA . 50752 1 282 . 1 . 1 41 41 ILE HB H 1 1.808 0.010 . 1 . . . . . 39 ILE HB . 50752 1 283 . 1 . 1 41 41 ILE C C 13 175.982 0.000 . 1 . . . . . 39 ILE CO . 50752 1 284 . 1 . 1 41 41 ILE CA C 13 60.587 0.002 . 1 . . . . . 39 ILE CA . 50752 1 285 . 1 . 1 41 41 ILE CB C 13 38.385 0.077 . 1 . . . . . 39 ILE CB . 50752 1 286 . 1 . 1 41 41 ILE N N 15 127.116 0.052 . 1 . . . . . 39 ILE N . 50752 1 287 . 1 . 1 42 42 VAL H H 1 8.427 0.002 . 1 . . . . . 40 VAL NH . 50752 1 288 . 1 . 1 42 42 VAL HA H 1 4.119 0.001 . 1 . . . . . 40 VAL HA . 50752 1 289 . 1 . 1 42 42 VAL HB H 1 2.032 0.003 . 1 . . . . . 40 VAL HB . 50752 1 290 . 1 . 1 42 42 VAL C C 13 175.497 0.000 . 1 . . . . . 40 VAL CO . 50752 1 291 . 1 . 1 42 42 VAL CA C 13 62.108 0.015 . 1 . . . . . 40 VAL CA . 50752 1 292 . 1 . 1 42 42 VAL CB C 13 32.867 0.011 . 1 . . . . . 40 VAL CB . 50752 1 293 . 1 . 1 42 42 VAL N N 15 126.524 0.035 . 1 . . . . . 40 VAL N . 50752 1 294 . 1 . 1 43 43 ASN H H 1 8.682 0.001 . 1 . . . . . 41 ASN NH . 50752 1 295 . 1 . 1 43 43 ASN HA H 1 4.787 0.005 . 1 . . . . . 41 ASN HA . 50752 1 296 . 1 . 1 43 43 ASN HB2 H 1 2.817 0.002 . 2 . . . . . 41 ASN HB2 . 50752 1 297 . 1 . 1 43 43 ASN HB3 H 1 2.817 0.002 . 2 . . . . . 41 ASN HB3 . 50752 1 298 . 1 . 1 43 43 ASN C C 13 175.564 0.000 . 1 . . . . . 41 ASN CO . 50752 1 299 . 1 . 1 43 43 ASN CA C 13 53.111 0.010 . 1 . . . . . 41 ASN CA . 50752 1 300 . 1 . 1 43 43 ASN CB C 13 39.073 0.030 . 1 . . . . . 41 ASN CB . 50752 1 301 . 1 . 1 43 43 ASN N N 15 124.280 0.023 . 1 . . . . . 41 ASN N . 50752 1 302 . 1 . 1 44 44 THR H H 1 8.369 0.002 . 1 . . . . . 42 THR NH . 50752 1 303 . 1 . 1 44 44 THR HA H 1 4.309 0.000 . 1 . . . . . 42 THR HA . 50752 1 304 . 1 . 1 44 44 THR HB H 1 4.282 0.000 . 1 . . . . . 42 THR HB . 50752 1 305 . 1 . 1 44 44 THR C C 13 174.521 0.000 . 1 . . . . . 42 THR CO . 50752 1 306 . 1 . 1 44 44 THR CA C 13 62.140 0.042 . 1 . . . . . 42 THR CA . 50752 1 307 . 1 . 1 44 44 THR CB C 13 69.450 0.023 . 1 . . . . . 42 THR CB . 50752 1 308 . 1 . 1 44 44 THR N N 15 115.492 0.023 . 1 . . . . . 42 THR N . 50752 1 309 . 1 . 1 45 45 ASP H H 1 8.467 0.002 . 1 . . . . . 43 ASP NH . 50752 1 310 . 1 . 1 45 45 ASP HA H 1 4.659 0.010 . 1 . . . . . 43 ASP HA . 50752 1 311 . 1 . 1 45 45 ASP HB2 H 1 2.731 0.005 . 2 . . . . . 43 ASP HB2 . 50752 1 312 . 1 . 1 45 45 ASP HB3 H 1 2.731 0.005 . 2 . . . . . 43 ASP HB3 . 50752 1 313 . 1 . 1 45 45 ASP C C 13 176.432 0.000 . 1 . . . . . 43 ASP CO . 50752 1 314 . 1 . 1 45 45 ASP CA C 13 54.741 0.002 . 1 . . . . . 43 ASP CA . 50752 1 315 . 1 . 1 45 45 ASP CB C 13 40.639 0.019 . 1 . . . . . 43 ASP CB . 50752 1 316 . 1 . 1 45 45 ASP N N 15 122.921 0.023 . 1 . . . . . 43 ASP N . 50752 1 317 . 1 . 1 46 46 THR H H 1 8.107 0.002 . 1 . . . . . 44 THR NH . 50752 1 318 . 1 . 1 46 46 THR HA H 1 4.278 0.039 . 1 . . . . . 44 THR HA . 50752 1 319 . 1 . 1 46 46 THR HB H 1 4.221 0.028 . 1 . . . . . 44 THR HB . 50752 1 320 . 1 . 1 46 46 THR CA C 13 62.120 0.028 . 1 . . . . . 44 THR CA . 50752 1 321 . 1 . 1 46 46 THR CB C 13 69.654 0.062 . 1 . . . . . 44 THR CB . 50752 1 322 . 1 . 1 46 46 THR N N 15 114.874 0.028 . 1 . . . . . 44 THR N . 50752 1 323 . 1 . 1 47 47 LEU H H 1 8.243 0.002 . 1 . . . . . 45 LEU NH . 50752 1 324 . 1 . 1 47 47 LEU HA H 1 4.296 0.006 . 1 . . . . . 45 LEU HA . 50752 1 325 . 1 . 1 47 47 LEU HB2 H 1 1.603 0.008 . 2 . . . . . 45 LEU HB2 . 50752 1 326 . 1 . 1 47 47 LEU HB3 H 1 1.603 0.008 . 2 . . . . . 45 LEU HB3 . 50752 1 327 . 1 . 1 47 47 LEU C C 13 177.556 0.000 . 1 . . . . . 45 LEU CO . 50752 1 328 . 1 . 1 47 47 LEU CA C 13 55.395 0.101 . 1 . . . . . 45 LEU CA . 50752 1 329 . 1 . 1 47 47 LEU CB C 13 42.189 0.052 . 1 . . . . . 45 LEU CB . 50752 1 330 . 1 . 1 47 47 LEU N N 15 124.832 0.021 . 1 . . . . . 45 LEU N . 50752 1 331 . 1 . 1 48 48 GLU H H 1 8.300 0.002 . 1 . . . . . 46 GLU NH . 50752 1 332 . 1 . 1 48 48 GLU HA H 1 4.260 0.000 . 1 . . . . . 46 GLU HA . 50752 1 333 . 1 . 1 48 48 GLU HB2 H 1 1.898 0.000 . 2 . . . . . 46 GLU HB2 . 50752 1 334 . 1 . 1 48 48 GLU HB3 H 1 1.992 0.000 . 2 . . . . . 46 GLU HB3 . 50752 1 335 . 1 . 1 48 48 GLU C C 13 175.543 0.000 . 1 . . . . . 46 GLU CO . 50752 1 336 . 1 . 1 48 48 GLU CA C 13 55.885 0.022 . 1 . . . . . 46 GLU CA . 50752 1 337 . 1 . 1 48 48 GLU CB C 13 29.744 0.050 . 1 . . . . . 46 GLU CB . 50752 1 338 . 1 . 1 48 48 GLU N N 15 121.809 0.053 . 1 . . . . . 46 GLU N . 50752 1 339 . 1 . 1 49 49 ALA H H 1 8.366 0.002 . 1 . . . . . 47 ALA NH . 50752 1 340 . 1 . 1 49 49 ALA HA H 1 4.581 0.000 . 1 . . . . . 47 ALA HA . 50752 1 341 . 1 . 1 49 49 ALA HB1 H 1 1.352 0.000 . 1 . . . . . 47 ALA HB1 . 50752 1 342 . 1 . 1 49 49 ALA HB2 H 1 1.352 0.000 . 1 . . . . . 47 ALA HB2 . 50752 1 343 . 1 . 1 49 49 ALA HB3 H 1 1.352 0.000 . 1 . . . . . 47 ALA HB3 . 50752 1 344 . 1 . 1 49 49 ALA CA C 13 50.585 0.000 . 1 . . . . . 47 ALA CA . 50752 1 345 . 1 . 1 49 49 ALA CB C 13 18.107 0.000 . 1 . . . . . 47 ALA CB . 50752 1 346 . 1 . 1 49 49 ALA N N 15 127.190 0.039 . 1 . . . . . 47 ALA N . 50752 1 347 . 1 . 1 50 50 PRO HA H 1 4.418 0.000 . 1 . . . . . 48 PRO HA . 50752 1 348 . 1 . 1 50 50 PRO HB2 H 1 1.826 0.000 . 2 . . . . . 48 PRO HB2 . 50752 1 349 . 1 . 1 50 50 PRO HB3 H 1 2.262 0.000 . 2 . . . . . 48 PRO HB3 . 50752 1 350 . 1 . 1 50 50 PRO C C 13 177.643 0.000 . 1 . . . . . 48 PRO CO . 50752 1 351 . 1 . 1 50 50 PRO CA C 13 63.676 0.180 . 1 . . . . . 48 PRO CA . 50752 1 352 . 1 . 1 50 50 PRO CB C 13 31.784 0.135 . 1 . . . . . 48 PRO CB . 50752 1 353 . 1 . 1 51 51 GLY H H 1 8.599 0.003 . 1 . . . . . 49 GLY NH . 50752 1 354 . 1 . 1 51 51 GLY HA2 H 1 3.911 0.000 . 2 . . . . . 49 GLY HA2 . 50752 1 355 . 1 . 1 51 51 GLY HA3 H 1 3.911 0.000 . 2 . . . . . 49 GLY HA3 . 50752 1 356 . 1 . 1 51 51 GLY C C 13 174.158 0.000 . 1 . . . . . 49 GLY CO . 50752 1 357 . 1 . 1 51 51 GLY CA C 13 45.292 0.047 . 1 . . . . . 49 GLY CA . 50752 1 358 . 1 . 1 51 51 GLY N N 15 110.064 0.031 . 1 . . . . . 49 GLY N . 50752 1 359 . 1 . 1 52 52 TYR H H 1 8.025 0.003 . 1 . . . . . 50 TYR NH . 50752 1 360 . 1 . 1 52 52 TYR HA H 1 4.507 0.001 . 1 . . . . . 50 TYR HA . 50752 1 361 . 1 . 1 52 52 TYR HB2 H 1 3.019 0.000 . 2 . . . . . 50 TYR HB2 . 50752 1 362 . 1 . 1 52 52 TYR HB3 H 1 3.019 0.000 . 2 . . . . . 50 TYR HB3 . 50752 1 363 . 1 . 1 52 52 TYR C C 13 175.733 0.000 . 1 . . . . . 50 TYR CO . 50752 1 364 . 1 . 1 52 52 TYR CA C 13 58.465 0.179 . 1 . . . . . 50 TYR CA . 50752 1 365 . 1 . 1 52 52 TYR CB C 13 38.831 0.029 . 1 . . . . . 50 TYR CB . 50752 1 366 . 1 . 1 52 52 TYR N N 15 120.619 0.018 . 1 . . . . . 50 TYR N . 50752 1 367 . 1 . 1 53 53 GLU H H 1 8.442 0.002 . 1 . . . . . 51 GLU NH . 50752 1 368 . 1 . 1 53 53 GLU HA H 1 4.220 0.000 . 1 . . . . . 51 GLU HA . 50752 1 369 . 1 . 1 53 53 GLU HB2 H 1 1.940 0.000 . 2 . . . . . 51 GLU HB2 . 50752 1 370 . 1 . 1 53 53 GLU HB3 H 1 1.940 0.000 . 2 . . . . . 51 GLU HB3 . 50752 1 371 . 1 . 1 53 53 GLU C C 13 175.789 0.000 . 1 . . . . . 51 GLU CO . 50752 1 372 . 1 . 1 53 53 GLU CA C 13 56.329 0.005 . 1 . . . . . 51 GLU CA . 50752 1 373 . 1 . 1 53 53 GLU CB C 13 29.686 0.022 . 1 . . . . . 51 GLU CB . 50752 1 374 . 1 . 1 53 53 GLU N N 15 122.788 0.052 . 1 . . . . . 51 GLU N . 50752 1 375 . 1 . 1 54 54 LEU H H 1 8.202 0.002 . 1 . . . . . 52 LEU NH . 50752 1 376 . 1 . 1 54 54 LEU HA H 1 4.295 0.000 . 1 . . . . . 52 LEU HA . 50752 1 377 . 1 . 1 54 54 LEU HB2 H 1 1.596 0.000 . 2 . . . . . 52 LEU HB2 . 50752 1 378 . 1 . 1 54 54 LEU HB3 H 1 1.596 0.000 . 2 . . . . . 52 LEU HB3 . 50752 1 379 . 1 . 1 54 54 LEU CA C 13 55.274 0.000 . 1 . . . . . 52 LEU CA . 50752 1 380 . 1 . 1 54 54 LEU CB C 13 42.412 0.000 . 1 . . . . . 52 LEU CB . 50752 1 381 . 1 . 1 54 54 LEU N N 15 123.744 0.030 . 1 . . . . . 52 LEU N . 50752 1 382 . 1 . 1 55 55 GLN HA H 1 4.333 0.000 . 1 . . . . . 53 GLN HA . 50752 1 383 . 1 . 1 55 55 GLN HB2 H 1 2.035 0.000 . 2 . . . . . 53 GLN HB2 . 50752 1 384 . 1 . 1 55 55 GLN HB3 H 1 2.035 0.000 . 2 . . . . . 53 GLN HB3 . 50752 1 385 . 1 . 1 55 55 GLN C C 13 175.934 0.000 . 1 . . . . . 53 GLN CO . 50752 1 386 . 1 . 1 55 55 GLN CA C 13 55.862 0.000 . 1 . . . . . 53 GLN CA . 50752 1 387 . 1 . 1 55 55 GLN CB C 13 29.396 0.000 . 1 . . . . . 53 GLN CB . 50752 1 388 . 1 . 1 56 56 VAL H H 1 8.316 0.002 . 1 . . . . . 54 VAL NH . 50752 1 389 . 1 . 1 56 56 VAL HA H 1 4.111 0.000 . 1 . . . . . 54 VAL HA . 50752 1 390 . 1 . 1 56 56 VAL HB H 1 2.075 0.000 . 1 . . . . . 54 VAL HB . 50752 1 391 . 1 . 1 56 56 VAL C C 13 176.002 0.000 . 1 . . . . . 54 VAL CO . 50752 1 392 . 1 . 1 56 56 VAL CA C 13 62.284 0.007 . 1 . . . . . 54 VAL CA . 50752 1 393 . 1 . 1 56 56 VAL CB C 13 32.711 0.079 . 1 . . . . . 54 VAL CB . 50752 1 394 . 1 . 1 56 56 VAL N N 15 122.224 0.068 . 1 . . . . . 54 VAL N . 50752 1 395 . 1 . 1 57 57 ASN H H 1 8.701 0.001 . 1 . . . . . 55 ASN NH . 50752 1 396 . 1 . 1 57 57 ASN HA H 1 4.751 0.000 . 1 . . . . . 55 ASN HA . 50752 1 397 . 1 . 1 57 57 ASN HB2 H 1 2.817 0.000 . 2 . . . . . 55 ASN HB2 . 50752 1 398 . 1 . 1 57 57 ASN HB3 H 1 2.817 0.000 . 2 . . . . . 55 ASN HB3 . 50752 1 399 . 1 . 1 57 57 ASN C C 13 175.714 0.000 . 1 . . . . . 55 ASN CO . 50752 1 400 . 1 . 1 57 57 ASN CA C 13 53.206 0.007 . 1 . . . . . 55 ASN CA . 50752 1 401 . 1 . 1 57 57 ASN CB C 13 39.066 0.014 . 1 . . . . . 55 ASN CB . 50752 1 402 . 1 . 1 57 57 ASN N N 15 122.871 0.025 . 1 . . . . . 55 ASN N . 50752 1 403 . 1 . 1 58 58 GLY H H 1 8.506 0.004 . 1 . . . . . 56 GLY NH . 50752 1 404 . 1 . 1 58 58 GLY HA2 H 1 4.026 0.016 . 2 . . . . . 56 GLY HA2 . 50752 1 405 . 1 . 1 58 58 GLY HA3 H 1 4.026 0.016 . 2 . . . . . 56 GLY HA3 . 50752 1 406 . 1 . 1 58 58 GLY C C 13 174.455 0.000 . 1 . . . . . 56 GLY CO . 50752 1 407 . 1 . 1 58 58 GLY CA C 13 45.450 0.092 . 1 . . . . . 56 GLY CA . 50752 1 408 . 1 . 1 58 58 GLY N N 15 110.297 0.057 . 1 . . . . . 56 GLY N . 50752 1 409 . 1 . 1 59 59 THR H H 1 8.208 0.002 . 1 . . . . . 57 THR NH . 50752 1 410 . 1 . 1 59 59 THR HA H 1 4.343 0.035 . 1 . . . . . 57 THR HA . 50752 1 411 . 1 . 1 59 59 THR HB H 1 4.332 0.000 . 1 . . . . . 57 THR HB . 50752 1 412 . 1 . 1 59 59 THR C C 13 174.899 0.000 . 1 . . . . . 57 THR CO . 50752 1 413 . 1 . 1 59 59 THR CA C 13 62.210 0.213 . 1 . . . . . 57 THR CA . 50752 1 414 . 1 . 1 59 59 THR CB C 13 69.862 0.055 . 1 . . . . . 57 THR CB . 50752 1 415 . 1 . 1 59 59 THR N N 15 113.814 0.039 . 1 . . . . . 57 THR N . 50752 1 416 . 1 . 1 60 60 GLU H H 1 8.638 0.001 . 1 . . . . . 58 GLU NH . 50752 1 417 . 1 . 1 60 60 GLU HA H 1 4.295 0.007 . 1 . . . . . 58 GLU HA . 50752 1 418 . 1 . 1 60 60 GLU HB2 H 1 2.046 0.009 . 2 . . . . . 58 GLU HB2 . 50752 1 419 . 1 . 1 60 60 GLU HB3 H 1 2.046 0.009 . 2 . . . . . 58 GLU HB3 . 50752 1 420 . 1 . 1 60 60 GLU C C 13 176.984 0.000 . 1 . . . . . 58 GLU CO . 50752 1 421 . 1 . 1 60 60 GLU CA C 13 57.021 0.007 . 1 . . . . . 58 GLU CA . 50752 1 422 . 1 . 1 60 60 GLU CB C 13 29.436 0.003 . 1 . . . . . 58 GLU CB . 50752 1 423 . 1 . 1 60 60 GLU N N 15 123.677 0.033 . 1 . . . . . 58 GLU N . 50752 1 424 . 1 . 1 61 61 GLY H H 1 8.515 0.004 . 1 . . . . . 59 GLY NH . 50752 1 425 . 1 . 1 61 61 GLY HA2 H 1 3.970 0.014 . 2 . . . . . 59 GLY HA2 . 50752 1 426 . 1 . 1 61 61 GLY HA3 H 1 3.970 0.014 . 2 . . . . . 59 GLY HA3 . 50752 1 427 . 1 . 1 61 61 GLY C C 13 174.181 0.000 . 1 . . . . . 59 GLY CO . 50752 1 428 . 1 . 1 61 61 GLY CA C 13 45.238 0.061 . 1 . . . . . 59 GLY CA . 50752 1 429 . 1 . 1 61 61 GLY N N 15 110.486 0.051 . 1 . . . . . 59 GLY N . 50752 1 430 . 1 . 1 62 62 GLU H H 1 8.267 0.002 . 1 . . . . . 60 GLU NH . 50752 1 431 . 1 . 1 62 62 GLU HA H 1 4.308 0.007 . 1 . . . . . 60 GLU HA . 50752 1 432 . 1 . 1 62 62 GLU HB2 H 1 2.023 0.000 . 2 . . . . . 60 GLU HB2 . 50752 1 433 . 1 . 1 62 62 GLU HB3 H 1 2.023 0.000 . 2 . . . . . 60 GLU HB3 . 50752 1 434 . 1 . 1 62 62 GLU C C 13 176.531 0.000 . 1 . . . . . 60 GLU CO . 50752 1 435 . 1 . 1 62 62 GLU CA C 13 56.704 0.176 . 1 . . . . . 60 GLU CA . 50752 1 436 . 1 . 1 62 62 GLU CB C 13 29.579 0.096 . 1 . . . . . 60 GLU CB . 50752 1 437 . 1 . 1 62 62 GLU N N 15 120.893 0.033 . 1 . . . . . 60 GLU N . 50752 1 438 . 1 . 1 63 63 MET H H 1 8.474 0.001 . 1 . . . . . 61 MET NH . 50752 1 439 . 1 . 1 63 63 MET HA H 1 4.426 0.000 . 1 . . . . . 61 MET HA . 50752 1 440 . 1 . 1 63 63 MET HB2 H 1 1.969 0.000 . 2 . . . . . 61 MET HB2 . 50752 1 441 . 1 . 1 63 63 MET HB3 H 1 1.969 0.000 . 2 . . . . . 61 MET HB3 . 50752 1 442 . 1 . 1 63 63 MET CA C 13 56.058 0.000 . 1 . . . . . 61 MET CA . 50752 1 443 . 1 . 1 63 63 MET CB C 13 32.757 0.000 . 1 . . . . . 61 MET CB . 50752 1 444 . 1 . 1 63 63 MET N N 15 121.822 0.037 . 1 . . . . . 61 MET N . 50752 1 445 . 1 . 1 64 64 GLU HA H 1 4.279 0.000 . 1 . . . . . 62 GLU HA . 50752 1 446 . 1 . 1 64 64 GLU HB2 H 1 1.952 0.000 . 2 . . . . . 62 GLU HB2 . 50752 1 447 . 1 . 1 64 64 GLU HB3 H 1 1.952 0.000 . 2 . . . . . 62 GLU HB3 . 50752 1 448 . 1 . 1 64 64 GLU C C 13 175.929 0.000 . 1 . . . . . 62 GLU CO . 50752 1 449 . 1 . 1 64 64 GLU CA C 13 56.480 0.000 . 1 . . . . . 62 GLU CA . 50752 1 450 . 1 . 1 64 64 GLU CB C 13 29.567 0.000 . 1 . . . . . 62 GLU CB . 50752 1 451 . 1 . 1 65 65 TYR H H 1 8.286 0.001 . 1 . . . . . 63 TYR NH . 50752 1 452 . 1 . 1 65 65 TYR HA H 1 4.556 0.003 . 1 . . . . . 63 TYR HA . 50752 1 453 . 1 . 1 65 65 TYR HB2 H 1 2.984 0.008 . 2 . . . . . 63 TYR HB2 . 50752 1 454 . 1 . 1 65 65 TYR HB3 H 1 2.984 0.008 . 2 . . . . . 63 TYR HB3 . 50752 1 455 . 1 . 1 65 65 TYR C C 13 175.758 0.000 . 1 . . . . . 63 TYR CO . 50752 1 456 . 1 . 1 65 65 TYR CA C 13 58.273 0.006 . 1 . . . . . 63 TYR CA . 50752 1 457 . 1 . 1 65 65 TYR CB C 13 38.903 0.032 . 1 . . . . . 63 TYR CB . 50752 1 458 . 1 . 1 65 65 TYR N N 15 121.541 0.023 . 1 . . . . . 63 TYR N . 50752 1 459 . 1 . 1 66 66 GLU H H 1 8.279 0.001 . 1 . . . . . 64 GLU NH . 50752 1 460 . 1 . 1 66 66 GLU HA H 1 4.239 0.000 . 1 . . . . . 64 GLU HA . 50752 1 461 . 1 . 1 66 66 GLU HB2 H 1 1.948 0.000 . 2 . . . . . 64 GLU HB2 . 50752 1 462 . 1 . 1 66 66 GLU HB3 H 1 1.948 0.000 . 2 . . . . . 64 GLU HB3 . 50752 1 463 . 1 . 1 66 66 GLU C C 13 176.258 0.000 . 1 . . . . . 64 GLU CO . 50752 1 464 . 1 . 1 66 66 GLU CA C 13 56.265 0.000 . 1 . . . . . 64 GLU CA . 50752 1 465 . 1 . 1 66 66 GLU CB C 13 29.893 0.000 . 1 . . . . . 64 GLU CB . 50752 1 466 . 1 . 1 66 66 GLU N N 15 122.835 0.024 . 1 . . . . . 64 GLU N . 50752 1 467 . 1 . 1 67 67 GLU HA H 1 4.254 0.000 . 1 . . . . . 65 GLU HA . 50752 1 468 . 1 . 1 67 67 GLU HB2 H 1 2.024 0.000 . 2 . . . . . 65 GLU HB2 . 50752 1 469 . 1 . 1 67 67 GLU HB3 H 1 2.024 0.000 . 2 . . . . . 65 GLU HB3 . 50752 1 470 . 1 . 1 67 67 GLU C C 13 176.416 0.000 . 1 . . . . . 65 GLU CO . 50752 1 471 . 1 . 1 67 67 GLU CA C 13 56.585 0.000 . 1 . . . . . 65 GLU CA . 50752 1 472 . 1 . 1 67 67 GLU CB C 13 29.542 0.000 . 1 . . . . . 65 GLU CB . 50752 1 473 . 1 . 1 68 68 ILE H H 1 8.300 0.001 . 1 . . . . . 66 ILE NH . 50752 1 474 . 1 . 1 68 68 ILE HA H 1 4.192 0.007 . 1 . . . . . 66 ILE HA . 50752 1 475 . 1 . 1 68 68 ILE HB H 1 1.869 0.004 . 1 . . . . . 66 ILE HB . 50752 1 476 . 1 . 1 68 68 ILE C C 13 176.541 0.000 . 1 . . . . . 66 ILE CO . 50752 1 477 . 1 . 1 68 68 ILE CA C 13 61.608 0.055 . 1 . . . . . 66 ILE CA . 50752 1 478 . 1 . 1 68 68 ILE CB C 13 38.616 0.049 . 1 . . . . . 66 ILE CB . 50752 1 479 . 1 . 1 68 68 ILE N N 15 123.138 0.025 . 1 . . . . . 66 ILE N . 50752 1 480 . 1 . 1 69 69 THR H H 1 8.309 0.002 . 1 . . . . . 67 THR NH . 50752 1 481 . 1 . 1 69 69 THR HA H 1 4.275 0.000 . 1 . . . . . 67 THR HA . 50752 1 482 . 1 . 1 69 69 THR HB H 1 4.149 0.000 . 1 . . . . . 67 THR HB . 50752 1 483 . 1 . 1 69 69 THR C C 13 174.464 0.000 . 1 . . . . . 67 THR CO . 50752 1 484 . 1 . 1 69 69 THR CA C 13 62.171 0.005 . 1 . . . . . 67 THR CA . 50752 1 485 . 1 . 1 69 69 THR CB C 13 69.632 0.055 . 1 . . . . . 67 THR CB . 50752 1 486 . 1 . 1 69 69 THR N N 15 119.642 0.027 . 1 . . . . . 67 THR N . 50752 1 487 . 1 . 1 70 70 LEU H H 1 8.312 0.001 . 1 . . . . . 68 LEU NH . 50752 1 488 . 1 . 1 70 70 LEU HA H 1 4.305 0.047 . 1 . . . . . 68 LEU HA . 50752 1 489 . 1 . 1 70 70 LEU HB2 H 1 1.581 0.041 . 2 . . . . . 68 LEU HB2 . 50752 1 490 . 1 . 1 70 70 LEU HB3 H 1 1.581 0.041 . 2 . . . . . 68 LEU HB3 . 50752 1 491 . 1 . 1 70 70 LEU C C 13 177.204 0.000 . 1 . . . . . 68 LEU CO . 50752 1 492 . 1 . 1 70 70 LEU CA C 13 55.174 0.022 . 1 . . . . . 68 LEU CA . 50752 1 493 . 1 . 1 70 70 LEU CB C 13 42.357 0.096 . 1 . . . . . 68 LEU CB . 50752 1 494 . 1 . 1 70 70 LEU N N 15 125.613 0.024 . 1 . . . . . 68 LEU N . 50752 1 495 . 1 . 1 71 71 GLU H H 1 8.427 0.009 . 1 . . . . . 69 GLU NH . 50752 1 496 . 1 . 1 71 71 GLU HA H 1 4.290 0.010 . 1 . . . . . 69 GLU HA . 50752 1 497 . 1 . 1 71 71 GLU HB2 H 1 2.008 0.000 . 2 . . . . . 69 GLU HB2 . 50752 1 498 . 1 . 1 71 71 GLU HB3 H 1 2.008 0.000 . 2 . . . . . 69 GLU HB3 . 50752 1 499 . 1 . 1 71 71 GLU C C 13 176.258 0.000 . 1 . . . . . 69 GLU CO . 50752 1 500 . 1 . 1 71 71 GLU CA C 13 56.545 0.046 . 1 . . . . . 69 GLU CA . 50752 1 501 . 1 . 1 71 71 GLU CB C 13 29.895 0.312 . 1 . . . . . 69 GLU CB . 50752 1 502 . 1 . 1 71 71 GLU N N 15 122.106 0.134 . 1 . . . . . 69 GLU N . 50752 1 503 . 1 . 1 72 72 ARG H H 1 8.433 0.003 . 1 . . . . . 70 ARG NH . 50752 1 504 . 1 . 1 72 72 ARG HA H 1 4.368 0.005 . 1 . . . . . 70 ARG HA . 50752 1 505 . 1 . 1 72 72 ARG HB2 H 1 1.755 0.000 . 2 . . . . . 70 ARG HB2 . 50752 1 506 . 1 . 1 72 72 ARG HB3 H 1 1.919 0.000 . 2 . . . . . 70 ARG HB3 . 50752 1 507 . 1 . 1 72 72 ARG C C 13 175.877 0.000 . 1 . . . . . 70 ARG CO . 50752 1 508 . 1 . 1 72 72 ARG CA C 13 56.277 0.193 . 1 . . . . . 70 ARG CA . 50752 1 509 . 1 . 1 72 72 ARG CB C 13 30.918 0.045 . 1 . . . . . 70 ARG CB . 50752 1 510 . 1 . 1 72 72 ARG N N 15 123.092 0.089 . 1 . . . . . 70 ARG N . 50752 1 511 . 1 . 1 73 73 GLY H H 1 8.144 0.001 . 1 . . . . . 71 GLY NH . 50752 1 512 . 1 . 1 73 73 GLY HA2 H 1 3.772 0.000 . 2 . . . . . 71 GLY HA2 . 50752 1 513 . 1 . 1 73 73 GLY HA3 H 1 3.772 0.000 . 2 . . . . . 71 GLY HA3 . 50752 1 514 . 1 . 1 73 73 GLY CA C 13 45.922 0.000 . 1 . . . . . 71 GLY CA . 50752 1 515 . 1 . 1 73 73 GLY N N 15 116.494 0.037 . 1 . . . . . 71 GLY N . 50752 1 stop_ save_