################################### # 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 53598 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'alpha-synuclein PD1 CSF-derived fibrils' _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 5 '2D 1H-15N HSQC-CP' . . . 53598 1 6 '2D 1H-13C HSQC-CP' . . . 53598 1 7 '3D (H)CANH' . . . 53598 1 8 '3D (HCO)CA(CO)NH' . . . 53598 1 9 '3D (H)NCAH' . . . 53598 1 10 '3D (H)N(CO)CAH' . . . 53598 1 11 '3D (H)CBCAH' . . . 53598 1 12 '3D (H)CONH' . . . 53598 1 13 '3D (H)CO(CA)NH' . . . 53598 1 14 '3D (HCA)CB(CA)NH' . . . 53598 1 28 '2D 1H-15N HSQC-J' . . . 53598 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 . . 53598 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 ASP H H 1 8.622777746 0.005252130693 . . . . . . . 2 ASP H . 53598 1 2 . 1 . 1 2 2 ASP HA H 1 5.403784878 0.007060211038 . . . . . . . 2 ASP HA . 53598 1 3 . 1 . 1 2 2 ASP C C 13 174.4957072 0 . . . . . . . 2 ASP C . 53598 1 4 . 1 . 1 2 2 ASP CA C 13 54.48159743 0.04817769373 . . . . . . . 2 ASP CA . 53598 1 5 . 1 . 1 2 2 ASP CB C 13 38.86205554 0 . . . . . . . 2 ASP CB . 53598 1 6 . 1 . 1 2 2 ASP N N 15 126.7930884 0.05845088655 . . . . . . . 2 ASP N . 53598 1 7 . 1 . 1 3 3 VAL H H 1 9.092127239 0.01142644145 . . . . . . . 3 VAL H . 53598 1 8 . 1 . 1 3 3 VAL HA H 1 5.242457227 0.00359855898 . . . . . . . 3 VAL HA . 53598 1 9 . 1 . 1 3 3 VAL C C 13 175.4654767 0 . . . . . . . 3 VAL C . 53598 1 10 . 1 . 1 3 3 VAL CA C 13 61.58058172 0.02815582932 . . . . . . . 3 VAL CA . 53598 1 11 . 1 . 1 3 3 VAL CB C 13 34.6398346 0.08288047302 . . . . . . . 3 VAL CB . 53598 1 12 . 1 . 1 3 3 VAL N N 15 131.40851 0.1017103899 . . . . . . . 3 VAL N . 53598 1 13 . 1 . 1 4 4 PHE H H 1 8.944861624 0.01511288692 . . . . . . . 4 PHE H . 53598 1 14 . 1 . 1 4 4 PHE HA H 1 5.566608115 0.001173171942 . . . . . . . 4 PHE HA . 53598 1 15 . 1 . 1 4 4 PHE CA C 13 61.52331423 0.05950188025 . . . . . . . 4 PHE CA . 53598 1 16 . 1 . 1 4 4 PHE N N 15 126.7032051 0.06336318046 . . . . . . . 4 PHE N . 53598 1 17 . 1 . 1 5 5 MET N N 15 124.9979526 0 . . . . . . . 5 MET N . 53598 1 18 . 1 . 1 9 9 SER H H 1 8.639300001 0.03893004954 . . . . . . . 9 SER H . 53598 1 19 . 1 . 1 9 9 SER HA H 1 5.908608115 0.02567204782 . . . . . . . 9 SER HA . 53598 1 20 . 1 . 1 9 9 SER CA C 13 54.63721656 0.03513185102 . . . . . . . 9 SER CA . 53598 1 21 . 1 . 1 9 9 SER CB C 13 63.70160168 0.06845565814 . . . . . . . 9 SER CB . 53598 1 22 . 1 . 1 9 9 SER N N 15 116.2930573 0.07166870196 . . . . . . . 9 SER N . 53598 1 23 . 1 . 1 10 10 LYS H H 1 8.70608245 0.0478630618 . . . . . . . 10 LYS H . 53598 1 24 . 1 . 1 10 10 LYS HA H 1 4.757023571 0.003609255369 . . . . . . . 10 LYS HA . 53598 1 25 . 1 . 1 10 10 LYS CA C 13 57.31595365 0.02380287877 . . . . . . . 10 LYS CA . 53598 1 26 . 1 . 1 10 10 LYS CB C 13 29.09648854 0.002226212133 . . . . . . . 10 LYS CB . 53598 1 27 . 1 . 1 10 10 LYS N N 15 126.6889839 0.05348547016 . . . . . . . 10 LYS N . 53598 1 28 . 1 . 1 14 14 GLY H H 1 8.344709741 0.004471198621 . . . . . . . 14 GLY H . 53598 1 29 . 1 . 1 14 14 GLY HA2 H 1 3.562961523 0.005015040655 . . . . . . . 14 GLY HA2 . 53598 1 30 . 1 . 1 14 14 GLY HA3 H 1 3.562961523 0.005015040655 . . . . . . . 14 GLY HA3 . 53598 1 31 . 1 . 1 14 14 GLY C C 13 175.8632321 0 . . . . . . . 14 GLY C . 53598 1 32 . 1 . 1 14 14 GLY CA C 13 45.28871147 0.06699411713 . . . . . . . 14 GLY CA . 53598 1 33 . 1 . 1 14 14 GLY N N 15 110.9268133 0.06935755632 . . . . . . . 14 GLY N . 53598 1 34 . 1 . 1 15 15 VAL H H 1 8.557213512 0.02017496984 . . . . . . . 15 VAL H . 53598 1 35 . 1 . 1 15 15 VAL HA H 1 5.142660027 0.01279187454 . . . . . . . 15 VAL HA . 53598 1 36 . 1 . 1 15 15 VAL C C 13 174.2294317 0.02520260542 . . . . . . . 15 VAL C . 53598 1 37 . 1 . 1 15 15 VAL CA C 13 61.82382881 0.04163227622 . . . . . . . 15 VAL CA . 53598 1 38 . 1 . 1 15 15 VAL CB C 13 34.99036358 0.08458768166 . . . . . . . 15 VAL CB . 53598 1 39 . 1 . 1 15 15 VAL N N 15 123.2370728 0.1129940027 . . . . . . . 15 VAL N . 53598 1 40 . 1 . 1 16 16 VAL H H 1 9.126508541 0.03693692866 . . . . . . . 16 VAL H . 53598 1 41 . 1 . 1 16 16 VAL HA H 1 5.256838884 0.02010494041 . . . . . . . 16 VAL HA . 53598 1 42 . 1 . 1 16 16 VAL C C 13 172.6788069 0 . . . . . . . 16 VAL C . 53598 1 43 . 1 . 1 16 16 VAL CA C 13 60.46444824 0.02675883739 . . . . . . . 16 VAL CA . 53598 1 44 . 1 . 1 16 16 VAL CB C 13 37.35345761 0.06675160896 . . . . . . . 16 VAL CB . 53598 1 45 . 1 . 1 16 16 VAL N N 15 125.4316808 0.0404866371 . . . . . . . 16 VAL N . 53598 1 46 . 1 . 1 17 17 ALA H H 1 9.154936254 0.03925704684 . . . . . . . 17 ALA H . 53598 1 47 . 1 . 1 17 17 ALA HA H 1 5.549279809 0.01024728002 . . . . . . . 17 ALA HA . 53598 1 48 . 1 . 1 17 17 ALA C C 13 174.0827857 0.08630808648 . . . . . . . 17 ALA C . 53598 1 49 . 1 . 1 17 17 ALA CA C 13 49.84054552 0.05034019959 . . . . . . . 17 ALA CA . 53598 1 50 . 1 . 1 17 17 ALA CB C 13 22.43147104 0.03755753688 . . . . . . . 17 ALA CB . 53598 1 51 . 1 . 1 17 17 ALA N N 15 129.0854 0.0557902027 . . . . . . . 17 ALA N . 53598 1 52 . 1 . 1 18 18 ALA H H 1 9.114229376 0.05522735317 . . . . . . . 18 ALA H . 53598 1 53 . 1 . 1 18 18 ALA HA H 1 5.586625724 0.01614680034 . . . . . . . 18 ALA HA . 53598 1 54 . 1 . 1 18 18 ALA C C 13 174.9137199 0.01915371795 . . . . . . . 18 ALA C . 53598 1 55 . 1 . 1 18 18 ALA CA C 13 49.95209766 0.04036048332 . . . . . . . 18 ALA CA . 53598 1 56 . 1 . 1 18 18 ALA CB C 13 19.24949204 0.04689905395 . . . . . . . 18 ALA CB . 53598 1 57 . 1 . 1 18 18 ALA N N 15 126.189447 0.09046407271 . . . . . . . 18 ALA N . 53598 1 58 . 1 . 1 19 19 ALA H H 1 8.563743356 0.04022680831 . . . . . . . 19 ALA H . 53598 1 59 . 1 . 1 19 19 ALA HA H 1 4.366888115 0.01865045658 . . . . . . . 19 ALA HA . 53598 1 60 . 1 . 1 19 19 ALA C C 13 175.0035963 0.04513288492 . . . . . . . 19 ALA C . 53598 1 61 . 1 . 1 19 19 ALA CA C 13 50.88900907 0.04103958792 . . . . . . . 19 ALA CA . 53598 1 62 . 1 . 1 19 19 ALA CB C 13 21.20473295 0.04952837839 . . . . . . . 19 ALA CB . 53598 1 63 . 1 . 1 19 19 ALA N N 15 129.0758641 0.09861225522 . . . . . . . 19 ALA N . 53598 1 64 . 1 . 1 20 20 GLU H H 1 8.405346351 0.0662273954 . . . . . . . 20 GLU H . 53598 1 65 . 1 . 1 20 20 GLU HA H 1 4.269401492 0.002322385642 . . . . . . . 20 GLU HA . 53598 1 66 . 1 . 1 20 20 GLU C C 13 176.2025529 0.02288950654 . . . . . . . 20 GLU C . 53598 1 67 . 1 . 1 20 20 GLU CA C 13 55.39752633 0.02986079024 . . . . . . . 20 GLU CA . 53598 1 68 . 1 . 1 20 20 GLU CB C 13 36.18298628 0.01585421058 . . . . . . . 20 GLU CB . 53598 1 69 . 1 . 1 20 20 GLU N N 15 120.6489285 0.07119691452 . . . . . . . 20 GLU N . 53598 1 70 . 1 . 1 21 21 LYS H H 1 8.600185646 0.006093635108 . . . . . . . 21 LYS H . 53598 1 71 . 1 . 1 21 21 LYS HA H 1 4.936588134 0.01476636718 . . . . . . . 21 LYS HA . 53598 1 72 . 1 . 1 21 21 LYS C C 13 177.9564902 0 . . . . . . . 21 LYS C . 53598 1 73 . 1 . 1 21 21 LYS CA C 13 57.04570029 0.05649503148 . . . . . . . 21 LYS CA . 53598 1 74 . 1 . 1 21 21 LYS CB C 13 34.62951582 0.06228757103 . . . . . . . 21 LYS CB . 53598 1 75 . 1 . 1 21 21 LYS N N 15 118.901242 0.08804119674 . . . . . . . 21 LYS N . 53598 1 76 . 1 . 1 22 22 THR H H 1 8.055446107 0.03567375774 . . . . . . . 22 THR H . 53598 1 77 . 1 . 1 22 22 THR HA H 1 5.20620129 0.004485258329 . . . . . . . 22 THR HA . 53598 1 78 . 1 . 1 22 22 THR C C 13 175.0999281 0.001116379155 . . . . . . . 22 THR C . 53598 1 79 . 1 . 1 22 22 THR CA C 13 58.91439478 0.03833686233 . . . . . . . 22 THR CA . 53598 1 80 . 1 . 1 22 22 THR CB C 13 72.57930282 0.0298967156 . . . . . . . 22 THR CB . 53598 1 81 . 1 . 1 22 22 THR N N 15 112.5693642 0.0970386696 . . . . . . . 22 THR N . 53598 1 82 . 1 . 1 23 23 LYS H H 1 7.237843234 0.05754691445 . . . . . . . 23 LYS H . 53598 1 83 . 1 . 1 23 23 LYS HA H 1 4.939904857 0.00196673308 . . . . . . . 23 LYS HA . 53598 1 84 . 1 . 1 23 23 LYS C C 13 173.3030792 0.01956523224 . . . . . . . 23 LYS C . 53598 1 85 . 1 . 1 23 23 LYS CA C 13 56.65179052 0.02096197763 . . . . . . . 23 LYS CA . 53598 1 86 . 1 . 1 23 23 LYS CB C 13 37.54427255 0.03366036455 . . . . . . . 23 LYS CB . 53598 1 87 . 1 . 1 23 23 LYS N N 15 121.3544317 0.1454619419 . . . . . . . 23 LYS N . 53598 1 88 . 1 . 1 24 24 GLN H H 1 8.591264627 0.05768142666 . . . . . . . 24 GLN H . 53598 1 89 . 1 . 1 24 24 GLN HA H 1 5.501135578 0.00138980238 . . . . . . . 24 GLN HA . 53598 1 90 . 1 . 1 24 24 GLN C C 13 174.7378004 0.09725573656 . . . . . . . 24 GLN C . 53598 1 91 . 1 . 1 24 24 GLN CA C 13 53.54841548 0.04718604116 . . . . . . . 24 GLN CA . 53598 1 92 . 1 . 1 24 24 GLN CB C 13 33.23572269 0.582650217 . . . . . . . 24 GLN CB . 53598 1 93 . 1 . 1 24 24 GLN N N 15 126.0587255 0.06457901857 . . . . . . . 24 GLN N . 53598 1 94 . 1 . 1 25 25 GLY H H 1 8.521738195 0.04053718067 . . . . . . . 25 GLY H . 53598 1 95 . 1 . 1 25 25 GLY HA2 H 1 4.124143127 0.0001196903862 . . . . . . . 25 GLY HA2 . 53598 1 96 . 1 . 1 25 25 GLY HA3 H 1 3.799879603 0.0001203972882 . . . . . . . 25 GLY HA3 . 53598 1 97 . 1 . 1 25 25 GLY C C 13 171.213253 0.02501947838 . . . . . . . 25 GLY C . 53598 1 98 . 1 . 1 25 25 GLY CA C 13 48.30559307 0.06056393888 . . . . . . . 25 GLY CA . 53598 1 99 . 1 . 1 25 25 GLY N N 15 118.381942 0.1180624789 . . . . . . . 25 GLY N . 53598 1 100 . 1 . 1 26 26 VAL H H 1 8.330266701 0.01616531278 . . . . . . . 26 VAL H . 53598 1 101 . 1 . 1 26 26 VAL HA H 1 5.397726986 0.002629431796 . . . . . . . 26 VAL HA . 53598 1 102 . 1 . 1 26 26 VAL C C 13 172.2282387 0.03483680345 . . . . . . . 26 VAL C . 53598 1 103 . 1 . 1 26 26 VAL CA C 13 60.31750826 0.02627602725 . . . . . . . 26 VAL CA . 53598 1 104 . 1 . 1 26 26 VAL CB C 13 36.75382835 0.0383000927 . . . . . . . 26 VAL CB . 53598 1 105 . 1 . 1 26 26 VAL N N 15 123.2525338 0.05326563034 . . . . . . . 26 VAL N . 53598 1 106 . 1 . 1 27 27 ALA H H 1 8.631078562 0.03220349697 . . . . . . . 27 ALA H . 53598 1 107 . 1 . 1 27 27 ALA HA H 1 5.645957657 0.01027259817 . . . . . . . 27 ALA HA . 53598 1 108 . 1 . 1 27 27 ALA CA C 13 49.56738954 0.01331518583 . . . . . . . 27 ALA CA . 53598 1 109 . 1 . 1 27 27 ALA CB C 13 22.78312172 0.04638840231 . . . . . . . 27 ALA CB . 53598 1 110 . 1 . 1 27 27 ALA N N 15 128.72467 0.1465615446 . . . . . . . 27 ALA N . 53598 1 111 . 1 . 1 28 28 GLU H H 1 8.804927541 0.0486564282 . . . . . . . 28 GLU H . 53598 1 112 . 1 . 1 28 28 GLU HA H 1 5.56555076 0.001980707635 . . . . . . . 28 GLU HA . 53598 1 113 . 1 . 1 28 28 GLU C C 13 174.1268241 0.03363132443 . . . . . . . 28 GLU C . 53598 1 114 . 1 . 1 28 28 GLU CA C 13 54.06495993 0.0367291616 . . . . . . . 28 GLU CA . 53598 1 115 . 1 . 1 28 28 GLU CB C 13 34.51660592 0.0537139086 . . . . . . . 28 GLU CB . 53598 1 116 . 1 . 1 28 28 GLU N N 15 118.9864972 0.08821287345 . . . . . . . 28 GLU N . 53598 1 117 . 1 . 1 29 29 ALA H H 1 8.726548297 0.03951275123 . . . . . . . 29 ALA H . 53598 1 118 . 1 . 1 29 29 ALA HA H 1 5.404176782 0.0197437986 . . . . . . . 29 ALA HA . 53598 1 119 . 1 . 1 29 29 ALA C C 13 175.5194785 0.02045209863 . . . . . . . 29 ALA C . 53598 1 120 . 1 . 1 29 29 ALA CA C 13 49.94246189 0.05180553774 . . . . . . . 29 ALA CA . 53598 1 121 . 1 . 1 29 29 ALA CB C 13 23.06064356 0.1491268953 . . . . . . . 29 ALA CB . 53598 1 122 . 1 . 1 29 29 ALA N N 15 124.7825027 0.08937621536 . . . . . . . 29 ALA N . 53598 1 123 . 1 . 1 30 30 ALA H H 1 9.599733417 0.05710746396 . . . . . . . 30 ALA H . 53598 1 124 . 1 . 1 30 30 ALA HA H 1 4.133181789 0.01228377358 . . . . . . . 30 ALA HA . 53598 1 125 . 1 . 1 30 30 ALA C C 13 174.7746726 0.02483573471 . . . . . . . 30 ALA C . 53598 1 126 . 1 . 1 30 30 ALA CA C 13 52.13082141 0.03713690778 . . . . . . . 30 ALA CA . 53598 1 127 . 1 . 1 30 30 ALA CB C 13 18.04290016 0.04324914344 . . . . . . . 30 ALA CB . 53598 1 128 . 1 . 1 30 30 ALA N N 15 124.5328614 0.1014873135 . . . . . . . 30 ALA N . 53598 1 129 . 1 . 1 31 31 GLY H H 1 9.249256795 0.04713620753 . . . . . . . 31 GLY H . 53598 1 130 . 1 . 1 31 31 GLY HA2 H 1 4.747909956 0.0004681204113 . . . . . . . 31 GLY HA2 . 53598 1 131 . 1 . 1 31 31 GLY HA3 H 1 3.444153169 0.02955431656 . . . . . . . 31 GLY HA3 . 53598 1 132 . 1 . 1 31 31 GLY C C 13 174.9586597 0.02635859123 . . . . . . . 31 GLY C . 53598 1 133 . 1 . 1 31 31 GLY CA C 13 45.60318586 0.03054117755 . . . . . . . 31 GLY CA . 53598 1 134 . 1 . 1 31 31 GLY N N 15 106.436737 0.1202949788 . . . . . . . 31 GLY N . 53598 1 135 . 1 . 1 32 32 LYS H H 1 8.068303458 0.036921357 . . . . . . . 32 LYS H . 53598 1 136 . 1 . 1 32 32 LYS HA H 1 5.303781289 0.003529678547 . . . . . . . 32 LYS HA . 53598 1 137 . 1 . 1 32 32 LYS C C 13 175.4346913 0.01208348443 . . . . . . . 32 LYS C . 53598 1 138 . 1 . 1 32 32 LYS CA C 13 55.87029347 0.05071779112 . . . . . . . 32 LYS CA . 53598 1 139 . 1 . 1 32 32 LYS CB C 13 35.68530016 0.04472040692 . . . . . . . 32 LYS CB . 53598 1 140 . 1 . 1 32 32 LYS N N 15 121.7421533 0.09561103274 . . . . . . . 32 LYS N . 53598 1 141 . 1 . 1 33 33 THR H H 1 8.730374601 0.04304298031 . . . . . . . 33 THR H . 53598 1 142 . 1 . 1 33 33 THR HA H 1 4.974729562 0.009324745755 . . . . . . . 33 THR HA . 53598 1 143 . 1 . 1 33 33 THR C C 13 173.4616782 0.03270158976 . . . . . . . 33 THR C . 53598 1 144 . 1 . 1 33 33 THR CA C 13 62.5666706 0.03901789297 . . . . . . . 33 THR CA . 53598 1 145 . 1 . 1 33 33 THR CB C 13 71.93361852 0.1051945094 . . . . . . . 33 THR CB . 53598 1 146 . 1 . 1 33 33 THR N N 15 121.8627563 0.1012268471 . . . . . . . 33 THR N . 53598 1 147 . 1 . 1 34 34 LYS H H 1 8.653872078 0.02703406571 . . . . . . . 34 LYS H . 53598 1 148 . 1 . 1 34 34 LYS HA H 1 4.845529101 0.008833414349 . . . . . . . 34 LYS HA . 53598 1 149 . 1 . 1 34 34 LYS CA C 13 55.63544618 0.01268101056 . . . . . . . 34 LYS CA . 53598 1 150 . 1 . 1 34 34 LYS CB C 13 37.54052209 0.03476604298 . . . . . . . 34 LYS CB . 53598 1 151 . 1 . 1 34 34 LYS N N 15 129.4539056 0.08345044453 . . . . . . . 34 LYS N . 53598 1 152 . 1 . 1 35 35 GLU H H 1 9.013628916 0.009223752934 . . . . . . . 35 GLU H . 53598 1 153 . 1 . 1 35 35 GLU HA H 1 5.558780778 0.001128091701 . . . . . . . 35 GLU HA . 53598 1 154 . 1 . 1 35 35 GLU C C 13 175.4958247 0.006491295605 . . . . . . . 35 GLU C . 53598 1 155 . 1 . 1 35 35 GLU CA C 13 53.44379772 0.03630704724 . . . . . . . 35 GLU CA . 53598 1 156 . 1 . 1 35 35 GLU CB C 13 32.361532 0.0728369054 . . . . . . . 35 GLU CB . 53598 1 157 . 1 . 1 35 35 GLU N N 15 125.616553 0.08986214765 . . . . . . . 35 GLU N . 53598 1 158 . 1 . 1 36 36 GLY H H 1 8.661874849 0.04086454823 . . . . . . . 36 GLY H . 53598 1 159 . 1 . 1 36 36 GLY HA2 H 1 4.238181849 0.01324137316 . . . . . . . 36 GLY HA2 . 53598 1 160 . 1 . 1 36 36 GLY HA3 H 1 3.811318014 0.009294577554 . . . . . . . 36 GLY HA3 . 53598 1 161 . 1 . 1 36 36 GLY C C 13 172.3040025 0.03171859392 . . . . . . . 36 GLY C . 53598 1 162 . 1 . 1 36 36 GLY CA C 13 48.58320888 0.06071080126 . . . . . . . 36 GLY CA . 53598 1 163 . 1 . 1 36 36 GLY N N 15 119.1330913 0.1216022892 . . . . . . . 36 GLY N . 53598 1 164 . 1 . 1 37 37 VAL H H 1 7.953061976 0.03428838233 . . . . . . . 37 VAL H . 53598 1 165 . 1 . 1 37 37 VAL HA H 1 5.182167527 0.02375281088 . . . . . . . 37 VAL HA . 53598 1 166 . 1 . 1 37 37 VAL C C 13 173.0240526 0.001760578876 . . . . . . . 37 VAL C . 53598 1 167 . 1 . 1 37 37 VAL CA C 13 60.20937721 0.02841583398 . . . . . . . 37 VAL CA . 53598 1 168 . 1 . 1 37 37 VAL CB C 13 35.61933576 0.2912615876 . . . . . . . 37 VAL CB . 53598 1 169 . 1 . 1 37 37 VAL N N 15 119.6464933 0.1217390773 . . . . . . . 37 VAL N . 53598 1 170 . 1 . 1 38 38 LEU H H 1 9.094573516 0.03829885177 . . . . . . . 38 LEU H . 53598 1 171 . 1 . 1 38 38 LEU HA H 1 5.846918195 0.003163131079 . . . . . . . 38 LEU HA . 53598 1 172 . 1 . 1 38 38 LEU C C 13 174.545008 0 . . . . . . . 38 LEU C . 53598 1 173 . 1 . 1 38 38 LEU CA C 13 54.52490435 0.03367493466 . . . . . . . 38 LEU CA . 53598 1 174 . 1 . 1 38 38 LEU CB C 13 45.37029143 0.04693008949 . . . . . . . 38 LEU CB . 53598 1 175 . 1 . 1 38 38 LEU N N 15 127.0887956 0.1248352656 . . . . . . . 38 LEU N . 53598 1 176 . 1 . 1 39 39 TYR CA C 13 55.69929993 0 . . . . . . . 39 TYR CA . 53598 1 177 . 1 . 1 39 39 TYR N N 15 123.4320278 0 . . . . . . . 39 TYR N . 53598 1 178 . 1 . 1 40 40 VAL H H 1 8.504877837 0.006099163901 . . . . . . . 40 VAL H . 53598 1 179 . 1 . 1 40 40 VAL HA H 1 5.015180943 0.0094054876 . . . . . . . 40 VAL HA . 53598 1 180 . 1 . 1 40 40 VAL CA C 13 60.80176691 0.06765615757 . . . . . . . 40 VAL CA . 53598 1 181 . 1 . 1 40 40 VAL CB C 13 36.52885841 0.0001621863304 . . . . . . . 40 VAL CB . 53598 1 182 . 1 . 1 40 40 VAL N N 15 128.8443824 0.0769373471 . . . . . . . 40 VAL N . 53598 1 183 . 1 . 1 41 41 GLY H H 1 8.711803479 0.00109019344 . . . . . . . 41 GLY H . 53598 1 184 . 1 . 1 41 41 GLY CA C 13 45.34020621 0.02624164411 . . . . . . . 41 GLY CA . 53598 1 185 . 1 . 1 41 41 GLY N N 15 111.6783018 0.237107068 . . . . . . . 41 GLY N . 53598 1 186 . 1 . 1 42 42 SER H H 1 8.379240913 0.007244476062 . . . . . . . 42 SER H . 53598 1 187 . 1 . 1 42 42 SER HA H 1 5.422937531 0.01579259846 . . . . . . . 42 SER HA . 53598 1 188 . 1 . 1 42 42 SER CA C 13 55.90217021 0.01948851382 . . . . . . . 42 SER CA . 53598 1 189 . 1 . 1 42 42 SER CB C 13 67.80533782 0.03572674373 . . . . . . . 42 SER CB . 53598 1 190 . 1 . 1 42 42 SER N N 15 116.9983568 0.07317021799 . . . . . . . 42 SER N . 53598 1 191 . 1 . 1 44 44 THR H H 1 7.070084409 0.007415759868 . . . . . . . 44 THR H . 53598 1 192 . 1 . 1 44 44 THR HA H 1 5.376999196 0.003723637168 . . . . . . . 44 THR HA . 53598 1 193 . 1 . 1 44 44 THR CA C 13 61.82599231 0.03405204969 . . . . . . . 44 THR CA . 53598 1 194 . 1 . 1 44 44 THR CB C 13 74.58726683 0.06223573447 . . . . . . . 44 THR CB . 53598 1 195 . 1 . 1 44 44 THR N N 15 115.1494433 0.05087095496 . . . . . . . 44 THR N . 53598 1 196 . 1 . 1 49 49 VAL CA C 13 60.38504173 0 . . . . . . . 49 VAL CA . 53598 1 197 . 1 . 1 50 50 HIS H H 1 8.641814726 0.01358281718 . . . . . . . 50 HIS H . 53598 1 198 . 1 . 1 50 50 HIS HA H 1 5.419154391 0.0007434321377 . . . . . . . 50 HIS HA . 53598 1 199 . 1 . 1 50 50 HIS C C 13 176.3105025 0.02799180042 . . . . . . . 50 HIS C . 53598 1 200 . 1 . 1 50 50 HIS CA C 13 53.70772216 0.04737850412 . . . . . . . 50 HIS CA . 53598 1 201 . 1 . 1 50 50 HIS CB C 13 33.023651 0.002739049306 . . . . . . . 50 HIS CB . 53598 1 202 . 1 . 1 50 50 HIS N N 15 125.9420177 0.02547943674 . . . . . . . 50 HIS N . 53598 1 203 . 1 . 1 51 51 GLY H H 1 9.37106958 0.03116129638 . . . . . . . 51 GLY H . 53598 1 204 . 1 . 1 51 51 GLY HA2 H 1 4.342573701 0.002550265071 . . . . . . . 51 GLY HA2 . 53598 1 205 . 1 . 1 51 51 GLY HA3 H 1 3.797647627 0.00267034535 . . . . . . . 51 GLY HA3 . 53598 1 206 . 1 . 1 51 51 GLY C C 13 170.4287027 0.04573386667 . . . . . . . 51 GLY C . 53598 1 207 . 1 . 1 51 51 GLY CA C 13 49.05577157 0.04597248113 . . . . . . . 51 GLY CA . 53598 1 208 . 1 . 1 51 51 GLY N N 15 116.6378524 0.09813961915 . . . . . . . 51 GLY N . 53598 1 209 . 1 . 1 52 52 VAL H H 1 9.086855112 0.01461686287 . . . . . . . 52 VAL H . 53598 1 210 . 1 . 1 52 52 VAL HA H 1 5.034244033 0.01225414668 . . . . . . . 52 VAL HA . 53598 1 211 . 1 . 1 52 52 VAL C C 13 175.0916986 0.02885861627 . . . . . . . 52 VAL C . 53598 1 212 . 1 . 1 52 52 VAL CA C 13 61.0953767 0.0561284799 . . . . . . . 52 VAL CA . 53598 1 213 . 1 . 1 52 52 VAL CB C 13 34.69983517 0.272259011 . . . . . . . 52 VAL CB . 53598 1 214 . 1 . 1 52 52 VAL N N 15 123.0644116 0.1083764181 . . . . . . . 52 VAL N . 53598 1 215 . 1 . 1 53 53 ALA H H 1 8.733615033 0.03188340245 . . . . . . . 53 ALA H . 53598 1 216 . 1 . 1 53 53 ALA HA H 1 5.533927074 0.003650672088 . . . . . . . 53 ALA HA . 53598 1 217 . 1 . 1 53 53 ALA C C 13 175.959843 0.01435090544 . . . . . . . 53 ALA C . 53598 1 218 . 1 . 1 53 53 ALA CA C 13 51.07894119 0.01676992868 . . . . . . . 53 ALA CA . 53598 1 219 . 1 . 1 53 53 ALA CB C 13 23.11319852 0.0762925122 . . . . . . . 53 ALA CB . 53598 1 220 . 1 . 1 53 53 ALA N N 15 131.7145531 0.07808347994 . . . . . . . 53 ALA N . 53598 1 221 . 1 . 1 54 54 THR H H 1 8.477927927 0.0174229266 . . . . . . . 54 THR H . 53598 1 222 . 1 . 1 54 54 THR HA H 1 4.936499508 0.005634430458 . . . . . . . 54 THR HA . 53598 1 223 . 1 . 1 54 54 THR C C 13 172.2082183 0.008534690573 . . . . . . . 54 THR C . 53598 1 224 . 1 . 1 54 54 THR CA C 13 62.93440366 0.02781289827 . . . . . . . 54 THR CA . 53598 1 225 . 1 . 1 54 54 THR CB C 13 69.99712943 0.06056859845 . . . . . . . 54 THR CB . 53598 1 226 . 1 . 1 54 54 THR N N 15 122.9430305 0.07523535723 . . . . . . . 54 THR N . 53598 1 227 . 1 . 1 55 55 VAL H H 1 9.270515738 0.0522534738 . . . . . . . 55 VAL H . 53598 1 228 . 1 . 1 55 55 VAL HA H 1 5.242133534 0.01407897122 . . . . . . . 55 VAL HA . 53598 1 229 . 1 . 1 55 55 VAL C C 13 174.9877736 0.07172151047 . . . . . . . 55 VAL C . 53598 1 230 . 1 . 1 55 55 VAL CA C 13 60.54384601 0.03263277324 . . . . . . . 55 VAL CA . 53598 1 231 . 1 . 1 55 55 VAL CB C 13 36.31188944 0.07130694125 . . . . . . . 55 VAL CB . 53598 1 232 . 1 . 1 55 55 VAL N N 15 126.195606 0.1141130995 . . . . . . . 55 VAL N . 53598 1 233 . 1 . 1 56 56 ALA H H 1 8.336021513 0.03173935257 . . . . . . . 56 ALA H . 53598 1 234 . 1 . 1 56 56 ALA HA H 1 5.810741719 0.01503478618 . . . . . . . 56 ALA HA . 53598 1 235 . 1 . 1 56 56 ALA CA C 13 50.31971884 0.03798087593 . . . . . . . 56 ALA CA . 53598 1 236 . 1 . 1 56 56 ALA CB C 13 23.05143494 0.01839262645 . . . . . . . 56 ALA CB . 53598 1 237 . 1 . 1 56 56 ALA N N 15 127.1327515 0.06161004086 . . . . . . . 56 ALA N . 53598 1 238 . 1 . 1 57 57 GLU H H 1 7.430708263 0.01945087431 . . . . . . . 57 GLU H . 53598 1 239 . 1 . 1 57 57 GLU HA H 1 4.421624689 0.002843785021 . . . . . . . 57 GLU HA . 53598 1 240 . 1 . 1 57 57 GLU C C 13 172.4233749 0 . . . . . . . 57 GLU C . 53598 1 241 . 1 . 1 57 57 GLU CA C 13 59.95962038 0.0536431496 . . . . . . . 57 GLU CA . 53598 1 242 . 1 . 1 57 57 GLU CB C 13 28.80311312 0.1488789753 . . . . . . . 57 GLU CB . 53598 1 243 . 1 . 1 57 57 GLU N N 15 120.9722853 0.058934202 . . . . . . . 57 GLU N . 53598 1 244 . 1 . 1 58 58 LYS H H 1 8.890000589 0.009921046874 . . . . . . . 58 LYS H . 53598 1 245 . 1 . 1 58 58 LYS HA H 1 4.343443138 0 . . . . . . . 58 LYS HA . 53598 1 246 . 1 . 1 58 58 LYS CA C 13 47.81500986 0.02140252145 . . . . . . . 58 LYS CA . 53598 1 247 . 1 . 1 58 58 LYS N N 15 119.0704013 0.1382493437 . . . . . . . 58 LYS N . 53598 1 248 . 1 . 1 59 59 THR H H 1 7.97439978 0.01844453609 . . . . . . . 59 THR H . 53598 1 249 . 1 . 1 59 59 THR HA H 1 5.249776329 0.003062181014 . . . . . . . 59 THR HA . 53598 1 250 . 1 . 1 59 59 THR CA C 13 59.32774708 0.01834264163 . . . . . . . 59 THR CA . 53598 1 251 . 1 . 1 59 59 THR CB C 13 68.63371737 0.2045134677 . . . . . . . 59 THR CB . 53598 1 252 . 1 . 1 59 59 THR N N 15 113.2518493 0.05380567706 . . . . . . . 59 THR N . 53598 1 253 . 1 . 1 60 60 LYS H H 1 8.7242036 0.05838359612 . . . . . . . 60 LYS H . 53598 1 254 . 1 . 1 60 60 LYS HA H 1 5.498087839 0.001309842078 . . . . . . . 60 LYS HA . 53598 1 255 . 1 . 1 60 60 LYS CA C 13 55.18300007 0.07783583885 . . . . . . . 60 LYS CA . 53598 1 256 . 1 . 1 60 60 LYS CB C 13 34.7146125 0.001405758967 . . . . . . . 60 LYS CB . 53598 1 257 . 1 . 1 60 60 LYS N N 15 125.534809 0.04949241381 . . . . . . . 60 LYS N . 53598 1 258 . 1 . 1 63 63 VAL CA C 13 60.88639188 0 . . . . . . . 63 VAL CA . 53598 1 259 . 1 . 1 64 64 THR H H 1 8.86753234 0.003787034189 . . . . . . . 64 THR H . 53598 1 260 . 1 . 1 64 64 THR HA H 1 5.34612667 0.01818094586 . . . . . . . 64 THR HA . 53598 1 261 . 1 . 1 64 64 THR C C 13 172.7420855 0.06715175463 . . . . . . . 64 THR C . 53598 1 262 . 1 . 1 64 64 THR CA C 13 61.93990952 0.03645803803 . . . . . . . 64 THR CA . 53598 1 263 . 1 . 1 64 64 THR CB C 13 70.05073946 0.03365873047 . . . . . . . 64 THR CB . 53598 1 264 . 1 . 1 64 64 THR N N 15 125.3930956 0.1117147557 . . . . . . . 64 THR N . 53598 1 265 . 1 . 1 65 65 ASN H H 1 8.956921085 0.02878003539 . . . . . . . 65 ASN H . 53598 1 266 . 1 . 1 65 65 ASN HA H 1 5.650741371 0.00478120393 . . . . . . . 65 ASN HA . 53598 1 267 . 1 . 1 65 65 ASN C C 13 173.1948187 0.03075355485 . . . . . . . 65 ASN C . 53598 1 268 . 1 . 1 65 65 ASN CA C 13 51.80588154 0.02675629248 . . . . . . . 65 ASN CA . 53598 1 269 . 1 . 1 65 65 ASN CB C 13 40.9942517 0.05070534227 . . . . . . . 65 ASN CB . 53598 1 270 . 1 . 1 65 65 ASN N N 15 122.9975467 0.1141063245 . . . . . . . 65 ASN N . 53598 1 271 . 1 . 1 66 66 VAL H H 1 9.858482395 0.0467680049 . . . . . . . 66 VAL H . 53598 1 272 . 1 . 1 66 66 VAL HA H 1 4.596932419 0.02451684827 . . . . . . . 66 VAL HA . 53598 1 273 . 1 . 1 66 66 VAL C C 13 174.8331216 0.07663471679 . . . . . . . 66 VAL C . 53598 1 274 . 1 . 1 66 66 VAL CA C 13 61.35692708 0.04189674809 . . . . . . . 66 VAL CA . 53598 1 275 . 1 . 1 66 66 VAL CB C 13 32.61884682 0.1522319176 . . . . . . . 66 VAL CB . 53598 1 276 . 1 . 1 66 66 VAL N N 15 123.9675795 0.06919037157 . . . . . . . 66 VAL N . 53598 1 277 . 1 . 1 67 67 GLY H H 1 8.482947383 0.05455581685 . . . . . . . 67 GLY H . 53598 1 278 . 1 . 1 67 67 GLY HA2 H 1 4.483069707 0.003069707183 . . . . . . . 67 GLY HA2 . 53598 1 279 . 1 . 1 67 67 GLY HA3 H 1 4.186148116 0.001828447781 . . . . . . . 67 GLY HA3 . 53598 1 280 . 1 . 1 67 67 GLY CA C 13 45.41738275 0.03931042578 . . . . . . . 67 GLY CA . 53598 1 281 . 1 . 1 67 67 GLY N N 15 118.7688049 0.05617455676 . . . . . . . 67 GLY N . 53598 1 282 . 1 . 1 68 68 GLY H H 1 7.590704333 0.004905633908 . . . . . . . 68 GLY H . 53598 1 283 . 1 . 1 68 68 GLY HA2 H 1 4.334217007 0.002240443441 . . . . . . . 68 GLY HA2 . 53598 1 284 . 1 . 1 68 68 GLY HA3 H 1 4.25192841 0.001904973432 . . . . . . . 68 GLY HA3 . 53598 1 285 . 1 . 1 68 68 GLY CA C 13 43.84895095 0.04640354786 . . . . . . . 68 GLY CA . 53598 1 286 . 1 . 1 68 68 GLY N N 15 108.9868223 0.03438468123 . . . . . . . 68 GLY N . 53598 1 287 . 1 . 1 69 69 ALA H H 1 8.422924551 0.0412642523 . . . . . . . 69 ALA H . 53598 1 288 . 1 . 1 69 69 ALA HA H 1 5.657232698 0.0106694657 . . . . . . . 69 ALA HA . 53598 1 289 . 1 . 1 69 69 ALA C C 13 175.0381583 0.0329536915 . . . . . . . 69 ALA C . 53598 1 290 . 1 . 1 69 69 ALA CA C 13 49.91761195 0.02686741343 . . . . . . . 69 ALA CA . 53598 1 291 . 1 . 1 69 69 ALA CB C 13 21.45897262 0.1649944659 . . . . . . . 69 ALA CB . 53598 1 292 . 1 . 1 69 69 ALA N N 15 125.6669789 0.1478329595 . . . . . . . 69 ALA N . 53598 1 293 . 1 . 1 70 70 VAL H H 1 8.576960851 0.02018267973 . . . . . . . 70 VAL H . 53598 1 294 . 1 . 1 70 70 VAL HA H 1 4.954383635 0.0035749362 . . . . . . . 70 VAL HA . 53598 1 295 . 1 . 1 70 70 VAL C C 13 175.1823712 0.02459910009 . . . . . . . 70 VAL C . 53598 1 296 . 1 . 1 70 70 VAL CA C 13 61.12858235 0.0177529095 . . . . . . . 70 VAL CA . 53598 1 297 . 1 . 1 70 70 VAL CB C 13 33.90626191 0.0513197029 . . . . . . . 70 VAL CB . 53598 1 298 . 1 . 1 70 70 VAL N N 15 122.0620095 0.09012368254 . . . . . . . 70 VAL N . 53598 1 299 . 1 . 1 71 71 VAL H H 1 8.84211397 0.01335667328 . . . . . . . 71 VAL H . 53598 1 300 . 1 . 1 71 71 VAL HA H 1 5.345779458 0.009549434761 . . . . . . . 71 VAL HA . 53598 1 301 . 1 . 1 71 71 VAL C C 13 173.5890971 0.03638075997 . . . . . . . 71 VAL C . 53598 1 302 . 1 . 1 71 71 VAL CA C 13 60.94134193 0.03681194113 . . . . . . . 71 VAL CA . 53598 1 303 . 1 . 1 71 71 VAL CB C 13 33.94799379 0.02392274486 . . . . . . . 71 VAL CB . 53598 1 304 . 1 . 1 71 71 VAL N N 15 131.7331889 0.06636211864 . . . . . . . 71 VAL N . 53598 1 305 . 1 . 1 72 72 THR H H 1 9.050792708 0.01718364014 . . . . . . . 72 THR H . 53598 1 306 . 1 . 1 72 72 THR HA H 1 5.660273275 0.004183242133 . . . . . . . 72 THR HA . 53598 1 307 . 1 . 1 72 72 THR C C 13 172.4104015 0.02588203221 . . . . . . . 72 THR C . 53598 1 308 . 1 . 1 72 72 THR CA C 13 60.46664708 0.03081319992 . . . . . . . 72 THR CA . 53598 1 309 . 1 . 1 72 72 THR CB C 13 70.54862204 0.03959372553 . . . . . . . 72 THR CB . 53598 1 310 . 1 . 1 72 72 THR N N 15 125.0709227 0.1334488403 . . . . . . . 72 THR N . 53598 1 311 . 1 . 1 73 73 GLY H H 1 9.10002927 0.05730945009 . . . . . . . 73 GLY H . 53598 1 312 . 1 . 1 73 73 GLY HA2 H 1 5.936743918 0.00123264531 . . . . . . . 73 GLY HA2 . 53598 1 313 . 1 . 1 73 73 GLY HA3 H 1 3.751497542 0.00889427266 . . . . . . . 73 GLY HA3 . 53598 1 314 . 1 . 1 73 73 GLY CA C 13 47.513009 0.07306301997 . . . . . . . 73 GLY CA . 53598 1 315 . 1 . 1 73 73 GLY N N 15 113.0011239 0.06718844664 . . . . . . . 73 GLY N . 53598 1 316 . 1 . 1 74 74 VAL H H 1 7.96263866 0.02904853434 . . . . . . . 74 VAL H . 53598 1 317 . 1 . 1 74 74 VAL HA H 1 3.833821208 0.01032816149 . . . . . . . 74 VAL HA . 53598 1 318 . 1 . 1 74 74 VAL CA C 13 69.35309419 0.05840795113 . . . . . . . 74 VAL CA . 53598 1 319 . 1 . 1 74 74 VAL CB C 13 29.16494239 0.2023513336 . . . . . . . 74 VAL CB . 53598 1 320 . 1 . 1 74 74 VAL N N 15 118.8633845 0.08163561205 . . . . . . . 74 VAL N . 53598 1 321 . 1 . 1 75 75 THR H H 1 8.604467313 0.02702958868 . . . . . . . 75 THR H . 53598 1 322 . 1 . 1 75 75 THR HA H 1 4.664624483 0.003708674967 . . . . . . . 75 THR HA . 53598 1 323 . 1 . 1 75 75 THR CA C 13 62.73506839 0.01871467039 . . . . . . . 75 THR CA . 53598 1 324 . 1 . 1 75 75 THR CB C 13 69.09870696 0.05259428427 . . . . . . . 75 THR CB . 53598 1 325 . 1 . 1 75 75 THR N N 15 119.3693898 0.2081713776 . . . . . . . 75 THR N . 53598 1 326 . 1 . 1 76 76 ALA H H 1 9.299960704 0.02665854209 . . . . . . . 76 ALA H . 53598 1 327 . 1 . 1 76 76 ALA HA H 1 5.444456605 0.002642453959 . . . . . . . 76 ALA HA . 53598 1 328 . 1 . 1 76 76 ALA C C 13 174.0300291 0 . . . . . . . 76 ALA C . 53598 1 329 . 1 . 1 76 76 ALA CA C 13 50.36445802 0.02969453683 . . . . . . . 76 ALA CA . 53598 1 330 . 1 . 1 76 76 ALA CB C 13 22.04068067 0.02658842978 . . . . . . . 76 ALA CB . 53598 1 331 . 1 . 1 76 76 ALA N N 15 132.1563501 0.07902550759 . . . . . . . 76 ALA N . 53598 1 332 . 1 . 1 77 77 VAL H H 1 8.71225442 0.01804688872 . . . . . . . 77 VAL H . 53598 1 333 . 1 . 1 77 77 VAL HA H 1 4.983492694 0.002701025182 . . . . . . . 77 VAL HA . 53598 1 334 . 1 . 1 77 77 VAL C C 13 172.3427892 0.04033668438 . . . . . . . 77 VAL C . 53598 1 335 . 1 . 1 77 77 VAL CA C 13 60.36084924 0.03802066464 . . . . . . . 77 VAL CA . 53598 1 336 . 1 . 1 77 77 VAL CB C 13 36.12847804 0.1020033871 . . . . . . . 77 VAL CB . 53598 1 337 . 1 . 1 77 77 VAL N N 15 121.9253263 0.06090891486 . . . . . . . 77 VAL N . 53598 1 338 . 1 . 1 78 78 ALA H H 1 8.981172521 0.04947961736 . . . . . . . 78 ALA H . 53598 1 339 . 1 . 1 78 78 ALA HA H 1 5.496428803 0 . . . . . . . 78 ALA HA . 53598 1 340 . 1 . 1 78 78 ALA CA C 13 49.44984601 0.00781304658 . . . . . . . 78 ALA CA . 53598 1 341 . 1 . 1 78 78 ALA CB C 13 20.80635698 0.03352246665 . . . . . . . 78 ALA CB . 53598 1 342 . 1 . 1 78 78 ALA N N 15 129.5621316 0.2615665937 . . . . . . . 78 ALA N . 53598 1 343 . 1 . 1 80 80 LYS CA C 13 55.19713071 0 . . . . . . . 80 LYS CA . 53598 1 344 . 1 . 1 81 81 THR H H 1 8.791138843 0.002812987425 . . . . . . . 81 THR H . 53598 1 345 . 1 . 1 81 81 THR HA H 1 4.270596438 0.004450857626 . . . . . . . 81 THR HA . 53598 1 346 . 1 . 1 81 81 THR C C 13 172.6879168 0 . . . . . . . 81 THR C . 53598 1 347 . 1 . 1 81 81 THR CA C 13 63.38202018 0.0911640436 . . . . . . . 81 THR CA . 53598 1 348 . 1 . 1 81 81 THR CB C 13 65.68521522 0.1071815596 . . . . . . . 81 THR CB . 53598 1 349 . 1 . 1 81 81 THR N N 15 122.8720068 0.1343836322 . . . . . . . 81 THR N . 53598 1 350 . 1 . 1 82 82 VAL H H 1 7.756689479 0.0581125305 . . . . . . . 82 VAL H . 53598 1 351 . 1 . 1 82 82 VAL HA H 1 5.423043567 0.01596145826 . . . . . . . 82 VAL HA . 53598 1 352 . 1 . 1 82 82 VAL C C 13 173.7383977 0 . . . . . . . 82 VAL C . 53598 1 353 . 1 . 1 82 82 VAL CA C 13 59.87531692 0.03558607855 . . . . . . . 82 VAL CA . 53598 1 354 . 1 . 1 82 82 VAL CB C 13 35.74847189 0.006672382304 . . . . . . . 82 VAL CB . 53598 1 355 . 1 . 1 82 82 VAL N N 15 123.1383315 0.06092706016 . . . . . . . 82 VAL N . 53598 1 356 . 1 . 1 83 83 GLU H H 1 8.608844632 0.03023186688 . . . . . . . 83 GLU H . 53598 1 357 . 1 . 1 83 83 GLU HA H 1 5.989778951 0.004085064113 . . . . . . . 83 GLU HA . 53598 1 358 . 1 . 1 83 83 GLU CA C 13 53.76084469 0.06331642034 . . . . . . . 83 GLU CA . 53598 1 359 . 1 . 1 83 83 GLU CB C 13 34.61470345 0.04870610317 . . . . . . . 83 GLU CB . 53598 1 360 . 1 . 1 83 83 GLU N N 15 124.9484806 0.08242887097 . . . . . . . 83 GLU N . 53598 1 361 . 1 . 1 84 84 GLY H H 1 7.944557556 0.02197119516 . . . . . . . 84 GLY H . 53598 1 362 . 1 . 1 84 84 GLY HA2 H 1 5.508023436 0 . . . . . . . 84 GLY HA2 . 53598 1 363 . 1 . 1 84 84 GLY HA3 H 1 3.628993372 0.004969935412 . . . . . . . 84 GLY HA3 . 53598 1 364 . 1 . 1 84 84 GLY CA C 13 44.69676307 0.0469562972 . . . . . . . 84 GLY CA . 53598 1 365 . 1 . 1 84 84 GLY N N 15 111.3370483 0.1044829274 . . . . . . . 84 GLY N . 53598 1 366 . 1 . 1 85 85 ALA H H 1 8.781280171 0.03492288007 . . . . . . . 85 ALA H . 53598 1 367 . 1 . 1 85 85 ALA HA H 1 3.703554395 0.001237398804 . . . . . . . 85 ALA HA . 53598 1 368 . 1 . 1 85 85 ALA C C 13 176.2609994 0.00708615134 . . . . . . . 85 ALA C . 53598 1 369 . 1 . 1 85 85 ALA CA C 13 52.90039872 0.03851964518 . . . . . . . 85 ALA CA . 53598 1 370 . 1 . 1 85 85 ALA CB C 13 18.13123253 0.03673753002 . . . . . . . 85 ALA CB . 53598 1 371 . 1 . 1 85 85 ALA N N 15 118.6766217 0.02247673293 . . . . . . . 85 ALA N . 53598 1 372 . 1 . 1 86 86 GLY H H 1 8.48452534 0.03645769283 . . . . . . . 86 GLY H . 53598 1 373 . 1 . 1 86 86 GLY HA2 H 1 4.677202889 0.004820547155 . . . . . . . 86 GLY HA2 . 53598 1 374 . 1 . 1 86 86 GLY HA3 H 1 3.30385644 0.04786088551 . . . . . . . 86 GLY HA3 . 53598 1 375 . 1 . 1 86 86 GLY C C 13 172.3879729 0 . . . . . . . 86 GLY C . 53598 1 376 . 1 . 1 86 86 GLY CA C 13 45.57231794 0.06146396523 . . . . . . . 86 GLY CA . 53598 1 377 . 1 . 1 86 86 GLY N N 15 108.2966993 0.1010962213 . . . . . . . 86 GLY N . 53598 1 378 . 1 . 1 87 87 SER H H 1 8.486889322 0.01738391265 . . . . . . . 87 SER H . 53598 1 379 . 1 . 1 87 87 SER HA H 1 5.381097263 0.02283673588 . . . . . . . 87 SER HA . 53598 1 380 . 1 . 1 87 87 SER CA C 13 55.88063894 0.06470332598 . . . . . . . 87 SER CA . 53598 1 381 . 1 . 1 87 87 SER CB C 13 65.3030658 0.7388974018 . . . . . . . 87 SER CB . 53598 1 382 . 1 . 1 87 87 SER N N 15 120.0341358 0.06116602391 . . . . . . . 87 SER N . 53598 1 383 . 1 . 1 88 88 ILE H H 1 8.371161138 0.004311676737 . . . . . . . 88 ILE H . 53598 1 384 . 1 . 1 88 88 ILE HA H 1 4.996081348 0.01801250955 . . . . . . . 88 ILE HA . 53598 1 385 . 1 . 1 88 88 ILE CA C 13 60.76205395 0.02693689074 . . . . . . . 88 ILE CA . 53598 1 386 . 1 . 1 88 88 ILE CB C 13 43.02139631 0.2893408571 . . . . . . . 88 ILE CB . 53598 1 387 . 1 . 1 88 88 ILE N N 15 124.4458685 0.08785767862 . . . . . . . 88 ILE N . 53598 1 388 . 1 . 1 89 89 ALA H H 1 9.29176367 0.007721944193 . . . . . . . 89 ALA H . 53598 1 389 . 1 . 1 89 89 ALA HA H 1 5.474195347 0.003103878076 . . . . . . . 89 ALA HA . 53598 1 390 . 1 . 1 89 89 ALA C C 13 174.5519219 0 . . . . . . . 89 ALA C . 53598 1 391 . 1 . 1 89 89 ALA CA C 13 50.28487705 0.0273410052 . . . . . . . 89 ALA CA . 53598 1 392 . 1 . 1 89 89 ALA CB C 13 22.03715318 0.01703004798 . . . . . . . 89 ALA CB . 53598 1 393 . 1 . 1 89 89 ALA N N 15 131.8890023 0.02308301188 . . . . . . . 89 ALA N . 53598 1 394 . 1 . 1 90 90 ALA H H 1 8.933670496 0.009874623007 . . . . . . . 90 ALA H . 53598 1 395 . 1 . 1 90 90 ALA HA H 1 5.675310048 0.00561457995 . . . . . . . 90 ALA HA . 53598 1 396 . 1 . 1 90 90 ALA CA C 13 50.10722954 0.04208478867 . . . . . . . 90 ALA CA . 53598 1 397 . 1 . 1 90 90 ALA CB C 13 20.77398631 0.02605626673 . . . . . . . 90 ALA CB . 53598 1 398 . 1 . 1 90 90 ALA N N 15 123.4796329 0.1256055548 . . . . . . . 90 ALA N . 53598 1 399 . 1 . 1 91 91 ALA H H 1 9.201670772 0.02639313554 . . . . . . . 91 ALA H . 53598 1 400 . 1 . 1 91 91 ALA HA H 1 6.068144323 0.005758250876 . . . . . . . 91 ALA HA . 53598 1 401 . 1 . 1 91 91 ALA CA C 13 50.67557137 0.05312845569 . . . . . . . 91 ALA CA . 53598 1 402 . 1 . 1 91 91 ALA CB C 13 21.78326021 0.1392575461 . . . . . . . 91 ALA CB . 53598 1 403 . 1 . 1 91 91 ALA N N 15 132.555288 0.06159952651 . . . . . . . 91 ALA N . 53598 1 404 . 1 . 1 92 92 THR H H 1 9.148271844 0.04827722742 . . . . . . . 92 THR H . 53598 1 405 . 1 . 1 92 92 THR HA H 1 5.734458887 0.002209316233 . . . . . . . 92 THR HA . 53598 1 406 . 1 . 1 92 92 THR CA C 13 60.98251582 0.05338479914 . . . . . . . 92 THR CA . 53598 1 407 . 1 . 1 92 92 THR CB C 13 71.39650065 0.03422284999 . . . . . . . 92 THR CB . 53598 1 408 . 1 . 1 92 92 THR N N 15 121.6624472 0.1298293179 . . . . . . . 92 THR N . 53598 1 409 . 1 . 1 93 93 GLY H H 1 9.158365552 0.02598275925 . . . . . . . 93 GLY H . 53598 1 410 . 1 . 1 93 93 GLY HA2 H 1 4.242963982 0 . . . . . . . 93 GLY HA2 . 53598 1 411 . 1 . 1 93 93 GLY HA3 H 1 3.740486736 0 . . . . . . . 93 GLY HA3 . 53598 1 412 . 1 . 1 93 93 GLY CA C 13 49.05696552 0.02020958067 . . . . . . . 93 GLY CA . 53598 1 413 . 1 . 1 93 93 GLY N N 15 117.0844818 0.05442551985 . . . . . . . 93 GLY N . 53598 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 53598 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'alpha-synuclein MSA1 CSF-derived fibrils' _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 15 '2D 1H-15N HSQC-CP' . . . 53598 2 16 '2D 1H-13C HSQC-CP' . . . 53598 2 17 '3D (H)CANH' . . . 53598 2 18 '3D (HCO)CA(CO)NH' . . . 53598 2 19 '3D (HCA)CB(CA)NH' . . . 53598 2 20 '3D (HCA)CB(CACO)NH' . . . 53598 2 21 '3D (H)NCAH' . . . 53598 2 22 '3D (H)N(CO)CAH' . . . 53598 2 23 '3D (H)CONH' . . . 53598 2 24 '3D (H)CO(CA)NH' . . . 53598 2 25 '3D (H)N(CACO)NH' . . . 53598 2 26 '3D CCH-TOCSY' . . . 53598 2 27 '2D 1H-15N HSQC-J' . . . 53598 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 1 $software_1 . . 53598 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 1 1 MET HA H 1 4.101856398 0 . . . . . . . 1 MET HA . 53598 2 2 . 1 . 1 1 1 MET C C 13 171.691897 0 . . . . . . . 1 MET C . 53598 2 3 . 1 . 1 1 1 MET CA C 13 55.74291552 0.06570249395 . . . . . . . 1 MET CA . 53598 2 4 . 1 . 1 1 1 MET CB C 13 34.30154571 0 . . . . . . . 1 MET CB . 53598 2 5 . 1 . 1 2 2 ASP H H 1 8.453748581 0.02187590379 . . . . . . . 2 ASP H . 53598 2 6 . 1 . 1 2 2 ASP HA H 1 5.390043172 0.02687211954 . . . . . . . 2 ASP HA . 53598 2 7 . 1 . 1 2 2 ASP C C 13 174.6132961 0.01805655259 . . . . . . . 2 ASP C . 53598 2 8 . 1 . 1 2 2 ASP CA C 13 53.42312852 0.08076389856 . . . . . . . 2 ASP CA . 53598 2 9 . 1 . 1 2 2 ASP CB C 13 43.79809071 0.1187681047 . . . . . . . 2 ASP CB . 53598 2 10 . 1 . 1 2 2 ASP N N 15 129.9213358 0.1110177878 . . . . . . . 2 ASP N . 53598 2 11 . 1 . 1 3 3 VAL H H 1 9.393424123 0.01729721779 . . . . . . . 3 VAL H . 53598 2 12 . 1 . 1 3 3 VAL HA H 1 4.98654673 0.008636983505 . . . . . . . 3 VAL HA . 53598 2 13 . 1 . 1 3 3 VAL C C 13 174.5112208 0.08572077287 . . . . . . . 3 VAL C . 53598 2 14 . 1 . 1 3 3 VAL CA C 13 61.35942403 0.1156018149 . . . . . . . 3 VAL CA . 53598 2 15 . 1 . 1 3 3 VAL CB C 13 36.31195894 0.1158600158 . . . . . . . 3 VAL CB . 53598 2 16 . 1 . 1 3 3 VAL N N 15 125.2371338 0.1422163864 . . . . . . . 3 VAL N . 53598 2 17 . 1 . 1 4 4 PHE H H 1 9.072811352 0.02977287034 . . . . . . . 4 PHE H . 53598 2 18 . 1 . 1 4 4 PHE HA H 1 6.496613269 0.004676287491 . . . . . . . 4 PHE HA . 53598 2 19 . 1 . 1 4 4 PHE CA C 13 52.62913656 0.05411237955 . . . . . . . 4 PHE CA . 53598 2 20 . 1 . 1 4 4 PHE CB C 13 41.92339449 0.1281580692 . . . . . . . 4 PHE CB . 53598 2 21 . 1 . 1 4 4 PHE N N 15 130.0597271 0.08389933084 . . . . . . . 4 PHE N . 53598 2 22 . 1 . 1 5 5 MET H H 1 9.178511345 0.01782314411 . . . . . . . 5 MET H . 53598 2 23 . 1 . 1 5 5 MET HA H 1 5.272592253 0.02712415065 . . . . . . . 5 MET HA . 53598 2 24 . 1 . 1 5 5 MET C C 13 175.2676008 0 . . . . . . . 5 MET C . 53598 2 25 . 1 . 1 5 5 MET CA C 13 54.52370614 0.07796217226 . . . . . . . 5 MET CA . 53598 2 26 . 1 . 1 5 5 MET CB C 13 37.83868212 0.08270615105 . . . . . . . 5 MET CB . 53598 2 27 . 1 . 1 5 5 MET N N 15 128.7656369 0.118045876 . . . . . . . 5 MET N . 53598 2 28 . 1 . 1 7 7 GLY CA C 13 44.68598157 0 . . . . . . . 7 GLY CA . 53598 2 29 . 1 . 1 8 8 LEU H H 1 8.689340184 0.05557229667 . . . . . . . 8 LEU H . 53598 2 30 . 1 . 1 8 8 LEU HA H 1 4.451524493 0.008699587726 . . . . . . . 8 LEU HA . 53598 2 31 . 1 . 1 8 8 LEU C C 13 175.95094 0.02416945662 . . . . . . . 8 LEU C . 53598 2 32 . 1 . 1 8 8 LEU CA C 13 56.12777009 0.1194730726 . . . . . . . 8 LEU CA . 53598 2 33 . 1 . 1 8 8 LEU CB C 13 43.56125392 0.1223346397 . . . . . . . 8 LEU CB . 53598 2 34 . 1 . 1 8 8 LEU N N 15 120.6885745 0.09262138576 . . . . . . . 8 LEU N . 53598 2 35 . 1 . 1 9 9 SER H H 1 8.818396729 0.03841415511 . . . . . . . 9 SER H . 53598 2 36 . 1 . 1 9 9 SER HA H 1 5.576474948 0.01087914319 . . . . . . . 9 SER HA . 53598 2 37 . 1 . 1 9 9 SER C C 13 172.4623441 0.01542867372 . . . . . . . 9 SER C . 53598 2 38 . 1 . 1 9 9 SER CA C 13 58.06942746 0.06071339267 . . . . . . . 9 SER CA . 53598 2 39 . 1 . 1 9 9 SER CB C 13 66.89512263 0.07468378068 . . . . . . . 9 SER CB . 53598 2 40 . 1 . 1 9 9 SER N N 15 116.9414086 0.06506512986 . . . . . . . 9 SER N . 53598 2 41 . 1 . 1 10 10 LYS H H 1 8.773594191 0.02689621546 . . . . . . . 10 LYS H . 53598 2 42 . 1 . 1 10 10 LYS HA H 1 5.452912179 0.007487632124 . . . . . . . 10 LYS HA . 53598 2 43 . 1 . 1 10 10 LYS C C 13 173.3985047 0.01719280291 . . . . . . . 10 LYS C . 53598 2 44 . 1 . 1 10 10 LYS CA C 13 55.17631085 0.07296274773 . . . . . . . 10 LYS CA . 53598 2 45 . 1 . 1 10 10 LYS CB C 13 37.15372962 0.2389278171 . . . . . . . 10 LYS CB . 53598 2 46 . 1 . 1 10 10 LYS N N 15 124.6531188 0.146042148 . . . . . . . 10 LYS N . 53598 2 47 . 1 . 1 11 11 ALA H H 1 8.620283249 0.02743586171 . . . . . . . 11 ALA H . 53598 2 48 . 1 . 1 11 11 ALA HA H 1 5.139793827 0.02380361844 . . . . . . . 11 ALA HA . 53598 2 49 . 1 . 1 11 11 ALA C C 13 176.2260033 0.006696617661 . . . . . . . 11 ALA C . 53598 2 50 . 1 . 1 11 11 ALA CA C 13 50.38987096 0.06431248001 . . . . . . . 11 ALA CA . 53598 2 51 . 1 . 1 11 11 ALA CB C 13 23.8173465 0.05596606468 . . . . . . . 11 ALA CB . 53598 2 52 . 1 . 1 11 11 ALA N N 15 125.5470334 0.1586886624 . . . . . . . 11 ALA N . 53598 2 53 . 1 . 1 12 12 LYS H H 1 8.77984832 0.01940730888 . . . . . . . 12 LYS H . 53598 2 54 . 1 . 1 12 12 LYS HA H 1 5.660339014 0.01774556952 . . . . . . . 12 LYS HA . 53598 2 55 . 1 . 1 12 12 LYS C C 13 175.9516545 0.006537333028 . . . . . . . 12 LYS C . 53598 2 56 . 1 . 1 12 12 LYS CA C 13 54.64721638 0.03866881006 . . . . . . . 12 LYS CA . 53598 2 57 . 1 . 1 12 12 LYS CB C 13 35.35699746 0.06478539712 . . . . . . . 12 LYS CB . 53598 2 58 . 1 . 1 12 12 LYS N N 15 125.3058142 0.06702229506 . . . . . . . 12 LYS N . 53598 2 59 . 1 . 1 13 13 GLU H H 1 8.464802874 0.0448927464 . . . . . . . 13 GLU H . 53598 2 60 . 1 . 1 13 13 GLU HA H 1 4.840707126 0.04223414831 . . . . . . . 13 GLU HA . 53598 2 61 . 1 . 1 13 13 GLU C C 13 176.3450834 0.005113459396 . . . . . . . 13 GLU C . 53598 2 62 . 1 . 1 13 13 GLU CA C 13 56.90477088 0.08998845707 . . . . . . . 13 GLU CA . 53598 2 63 . 1 . 1 13 13 GLU CB C 13 26.12693613 0.06921538277 . . . . . . . 13 GLU CB . 53598 2 64 . 1 . 1 13 13 GLU N N 15 123.9873686 0.06236508034 . . . . . . . 13 GLU N . 53598 2 65 . 1 . 1 14 14 GLY H H 1 6.408753778 0.02563941471 . . . . . . . 14 GLY H . 53598 2 66 . 1 . 1 14 14 GLY HA2 H 1 4.558990042 0.04049579787 . . . . . . . 14 GLY HA2 . 53598 2 67 . 1 . 1 14 14 GLY HA3 H 1 3.75038742 0.000445905413 . . . . . . . 14 GLY HA3 . 53598 2 68 . 1 . 1 14 14 GLY C C 13 171.5786747 0.006577237816 . . . . . . . 14 GLY C . 53598 2 69 . 1 . 1 14 14 GLY CA C 13 46.45847187 0.07963863296 . . . . . . . 14 GLY CA . 53598 2 70 . 1 . 1 14 14 GLY N N 15 95.95354289 0.07989664903 . . . . . . . 14 GLY N . 53598 2 71 . 1 . 1 15 15 VAL H H 1 8.642052241 0.04004816167 . . . . . . . 15 VAL H . 53598 2 72 . 1 . 1 15 15 VAL HA H 1 5.205114523 0.01249476441 . . . . . . . 15 VAL HA . 53598 2 73 . 1 . 1 15 15 VAL C C 13 175.4593047 0.01547309478 . . . . . . . 15 VAL C . 53598 2 74 . 1 . 1 15 15 VAL CA C 13 60.79676451 0.08579792598 . . . . . . . 15 VAL CA . 53598 2 75 . 1 . 1 15 15 VAL CB C 13 38.06690672 0.111214802 . . . . . . . 15 VAL CB . 53598 2 76 . 1 . 1 15 15 VAL N N 15 118.6424251 0.08737127643 . . . . . . . 15 VAL N . 53598 2 77 . 1 . 1 16 16 VAL H H 1 8.863344559 0.02583750854 . . . . . . . 16 VAL H . 53598 2 78 . 1 . 1 16 16 VAL HA H 1 4.768794614 0.02757973416 . . . . . . . 16 VAL HA . 53598 2 79 . 1 . 1 16 16 VAL C C 13 173.7543902 0.0222110347 . . . . . . . 16 VAL C . 53598 2 80 . 1 . 1 16 16 VAL CA C 13 62.23218403 0.1064431019 . . . . . . . 16 VAL CA . 53598 2 81 . 1 . 1 16 16 VAL CB C 13 33.84221086 0.1286793316 . . . . . . . 16 VAL CB . 53598 2 82 . 1 . 1 16 16 VAL N N 15 126.502929 0.05689984474 . . . . . . . 16 VAL N . 53598 2 83 . 1 . 1 17 17 ALA H H 1 9.279664045 0.03435327454 . . . . . . . 17 ALA H . 53598 2 84 . 1 . 1 17 17 ALA HA H 1 5.252741511 0.01345639172 . . . . . . . 17 ALA HA . 53598 2 85 . 1 . 1 17 17 ALA C C 13 173.7241444 0.03814095025 . . . . . . . 17 ALA C . 53598 2 86 . 1 . 1 17 17 ALA CA C 13 50.18461417 0.05344859222 . . . . . . . 17 ALA CA . 53598 2 87 . 1 . 1 17 17 ALA CB C 13 19.24353417 0.1155912615 . . . . . . . 17 ALA CB . 53598 2 88 . 1 . 1 17 17 ALA N N 15 132.4401313 0.07689909116 . . . . . . . 17 ALA N . 53598 2 89 . 1 . 1 18 18 ALA H H 1 9.257405601 0.02088172244 . . . . . . . 18 ALA H . 53598 2 90 . 1 . 1 18 18 ALA HA H 1 4.919538474 0.02226332409 . . . . . . . 18 ALA HA . 53598 2 91 . 1 . 1 18 18 ALA C C 13 174.2178392 0.04405981927 . . . . . . . 18 ALA C . 53598 2 92 . 1 . 1 18 18 ALA CA C 13 51.52948631 0.07650313606 . . . . . . . 18 ALA CA . 53598 2 93 . 1 . 1 18 18 ALA CB C 13 20.93942634 0.06378709492 . . . . . . . 18 ALA CB . 53598 2 94 . 1 . 1 18 18 ALA N N 15 128.7230376 0.07138271021 . . . . . . . 18 ALA N . 53598 2 95 . 1 . 1 19 19 ALA H H 1 10.0784592 0.02043106002 . . . . . . . 19 ALA H . 53598 2 96 . 1 . 1 19 19 ALA HA H 1 4.264758194 0.02348225859 . . . . . . . 19 ALA HA . 53598 2 97 . 1 . 1 19 19 ALA C C 13 176.6987975 0.0481292318 . . . . . . . 19 ALA C . 53598 2 98 . 1 . 1 19 19 ALA CA C 13 50.30291556 0.07201976271 . . . . . . . 19 ALA CA . 53598 2 99 . 1 . 1 19 19 ALA CB C 13 21.1580345 0.1109387227 . . . . . . . 19 ALA CB . 53598 2 100 . 1 . 1 19 19 ALA N N 15 127.858574 0.07886124471 . . . . . . . 19 ALA N . 53598 2 101 . 1 . 1 20 20 GLU H H 1 11.7060265 0.01726291951 . . . . . . . 20 GLU H . 53598 2 102 . 1 . 1 20 20 GLU HA H 1 3.881992854 0.02068046012 . . . . . . . 20 GLU HA . 53598 2 103 . 1 . 1 20 20 GLU C C 13 176.9598268 0.01310076179 . . . . . . . 20 GLU C . 53598 2 104 . 1 . 1 20 20 GLU CA C 13 60.36406154 0.03335602306 . . . . . . . 20 GLU CA . 53598 2 105 . 1 . 1 20 20 GLU CB C 13 31.29417564 0.06241716789 . . . . . . . 20 GLU CB . 53598 2 106 . 1 . 1 20 20 GLU N N 15 125.6572324 0.1242519088 . . . . . . . 20 GLU N . 53598 2 107 . 1 . 1 21 21 LYS H H 1 9.221193122 0.02729004982 . . . . . . . 21 LYS H . 53598 2 108 . 1 . 1 21 21 LYS HA H 1 3.219734235 0.01781350265 . . . . . . . 21 LYS HA . 53598 2 109 . 1 . 1 21 21 LYS C C 13 174.9238296 0.0174508877 . . . . . . . 21 LYS C . 53598 2 110 . 1 . 1 21 21 LYS CA C 13 57.69255474 0.06430179015 . . . . . . . 21 LYS CA . 53598 2 111 . 1 . 1 21 21 LYS CB C 13 27.82987037 0.03540817162 . . . . . . . 21 LYS CB . 53598 2 112 . 1 . 1 21 21 LYS N N 15 111.0090702 0.0959733054 . . . . . . . 21 LYS N . 53598 2 113 . 1 . 1 22 22 THR H H 1 7.690883644 0.02468105572 . . . . . . . 22 THR H . 53598 2 114 . 1 . 1 22 22 THR HA H 1 4.29469046 0.02472152269 . . . . . . . 22 THR HA . 53598 2 115 . 1 . 1 22 22 THR C C 13 173.3073823 0.02477515183 . . . . . . . 22 THR C . 53598 2 116 . 1 . 1 22 22 THR CA C 13 66.25316515 0.09171385755 . . . . . . . 22 THR CA . 53598 2 117 . 1 . 1 22 22 THR CB C 13 69.35834687 0.09452091428 . . . . . . . 22 THR CB . 53598 2 118 . 1 . 1 22 22 THR N N 15 122.0285321 0.1234604573 . . . . . . . 22 THR N . 53598 2 119 . 1 . 1 23 23 LYS H H 1 8.736790038 0.02680750677 . . . . . . . 23 LYS H . 53598 2 120 . 1 . 1 23 23 LYS HA H 1 5.267693495 0.01894381164 . . . . . . . 23 LYS HA . 53598 2 121 . 1 . 1 23 23 LYS C C 13 174.5794683 0.02981931675 . . . . . . . 23 LYS C . 53598 2 122 . 1 . 1 23 23 LYS CA C 13 55.06604126 0.08040772721 . . . . . . . 23 LYS CA . 53598 2 123 . 1 . 1 23 23 LYS CB C 13 38.11513894 0.07831096608 . . . . . . . 23 LYS CB . 53598 2 124 . 1 . 1 23 23 LYS N N 15 126.5283261 0.07415771374 . . . . . . . 23 LYS N . 53598 2 125 . 1 . 1 24 24 GLN H H 1 9.084944617 0.01583032387 . . . . . . . 24 GLN H . 53598 2 126 . 1 . 1 24 24 GLN HA H 1 5.91739502 0.01246714587 . . . . . . . 24 GLN HA . 53598 2 127 . 1 . 1 24 24 GLN C C 13 176.025548 0.03895938836 . . . . . . . 24 GLN C . 53598 2 128 . 1 . 1 24 24 GLN CA C 13 53.38291499 0.05065976373 . . . . . . . 24 GLN CA . 53598 2 129 . 1 . 1 24 24 GLN CB C 13 33.26085834 0.01151084983 . . . . . . . 24 GLN CB . 53598 2 130 . 1 . 1 24 24 GLN N N 15 124.1192144 0.1167908971 . . . . . . . 24 GLN N . 53598 2 131 . 1 . 1 25 25 GLY H H 1 8.709863545 0.01909283271 . . . . . . . 25 GLY H . 53598 2 132 . 1 . 1 25 25 GLY HA2 H 1 4.341887801 0.03429552519 . . . . . . . 25 GLY HA2 . 53598 2 133 . 1 . 1 25 25 GLY HA3 H 1 3.756628656 0.03511715312 . . . . . . . 25 GLY HA3 . 53598 2 134 . 1 . 1 25 25 GLY C C 13 174.4491385 0.04941249186 . . . . . . . 25 GLY C . 53598 2 135 . 1 . 1 25 25 GLY CA C 13 49.7798111 0.08264521366 . . . . . . . 25 GLY CA . 53598 2 136 . 1 . 1 25 25 GLY N N 15 116.7742003 0.07173081008 . . . . . . . 25 GLY N . 53598 2 137 . 1 . 1 26 26 VAL H H 1 7.208308419 0.02327954918 . . . . . . . 26 VAL H . 53598 2 138 . 1 . 1 26 26 VAL HA H 1 5.034067485 0.01273361534 . . . . . . . 26 VAL HA . 53598 2 139 . 1 . 1 26 26 VAL C C 13 172.5959355 0.0459458119 . . . . . . . 26 VAL C . 53598 2 140 . 1 . 1 26 26 VAL CA C 13 59.743209 0.05972936779 . . . . . . . 26 VAL CA . 53598 2 141 . 1 . 1 26 26 VAL CB C 13 37.58751561 0.04851520431 . . . . . . . 26 VAL CB . 53598 2 142 . 1 . 1 26 26 VAL N N 15 117.5713424 0.06992515295 . . . . . . . 26 VAL N . 53598 2 143 . 1 . 1 27 27 ALA H H 1 9.388191815 0.02187984402 . . . . . . . 27 ALA H . 53598 2 144 . 1 . 1 27 27 ALA HA H 1 5.636537695 0.0110342659 . . . . . . . 27 ALA HA . 53598 2 145 . 1 . 1 27 27 ALA C C 13 175.3076245 0.01849718953 . . . . . . . 27 ALA C . 53598 2 146 . 1 . 1 27 27 ALA CA C 13 49.54385151 0.06454088437 . . . . . . . 27 ALA CA . 53598 2 147 . 1 . 1 27 27 ALA CB C 13 22.74591133 0.06668220762 . . . . . . . 27 ALA CB . 53598 2 148 . 1 . 1 27 27 ALA N N 15 130.888179 0.07634428304 . . . . . . . 27 ALA N . 53598 2 149 . 1 . 1 28 28 GLU H H 1 8.912600979 0.02152873829 . . . . . . . 28 GLU H . 53598 2 150 . 1 . 1 28 28 GLU HA H 1 5.32846152 0.0171532849 . . . . . . . 28 GLU HA . 53598 2 151 . 1 . 1 28 28 GLU C C 13 174.2132338 0.03399116924 . . . . . . . 28 GLU C . 53598 2 152 . 1 . 1 28 28 GLU CA C 13 54.50970236 0.07214898186 . . . . . . . 28 GLU CA . 53598 2 153 . 1 . 1 28 28 GLU CB C 13 33.25262331 0.193058193 . . . . . . . 28 GLU CB . 53598 2 154 . 1 . 1 28 28 GLU N N 15 122.1122927 0.08901156013 . . . . . . . 28 GLU N . 53598 2 155 . 1 . 1 29 29 ALA H H 1 9.07080624 0.004632867547 . . . . . . . 29 ALA H . 53598 2 156 . 1 . 1 29 29 ALA HA H 1 5.487774375 0.01432654992 . . . . . . . 29 ALA HA . 53598 2 157 . 1 . 1 29 29 ALA C C 13 176.2904327 0.009701182784 . . . . . . . 29 ALA C . 53598 2 158 . 1 . 1 29 29 ALA CA C 13 50.24500898 0.1126706637 . . . . . . . 29 ALA CA . 53598 2 159 . 1 . 1 29 29 ALA CB C 13 24.93919865 0.06769920138 . . . . . . . 29 ALA CB . 53598 2 160 . 1 . 1 29 29 ALA N N 15 125.813871 0.06422127126 . . . . . . . 29 ALA N . 53598 2 161 . 1 . 1 30 30 ALA H H 1 8.473956469 0.02094646093 . . . . . . . 30 ALA H . 53598 2 162 . 1 . 1 30 30 ALA HA H 1 5.623324836 0.0176905375 . . . . . . . 30 ALA HA . 53598 2 163 . 1 . 1 30 30 ALA C C 13 175.6759311 0.01332165516 . . . . . . . 30 ALA C . 53598 2 164 . 1 . 1 30 30 ALA CA C 13 50.9041065 0.1065576237 . . . . . . . 30 ALA CA . 53598 2 165 . 1 . 1 30 30 ALA CB C 13 23.0251786 0.09004718024 . . . . . . . 30 ALA CB . 53598 2 166 . 1 . 1 30 30 ALA N N 15 126.9337971 0.09068590591 . . . . . . . 30 ALA N . 53598 2 167 . 1 . 1 31 31 GLY H H 1 9.07711946 0.02103658823 . . . . . . . 31 GLY H . 53598 2 168 . 1 . 1 31 31 GLY HA2 H 1 3.542823238 0.0007757624456 . . . . . . . 31 GLY HA2 . 53598 2 169 . 1 . 1 31 31 GLY HA3 H 1 3.542823238 0.0007757624456 . . . . . . . 31 GLY HA3 . 53598 2 170 . 1 . 1 31 31 GLY C C 13 174.0857401 0.03624084385 . . . . . . . 31 GLY C . 53598 2 171 . 1 . 1 31 31 GLY CA C 13 44.41920737 0.05489696805 . . . . . . . 31 GLY CA . 53598 2 172 . 1 . 1 31 31 GLY N N 15 108.8788557 0.0971453813 . . . . . . . 31 GLY N . 53598 2 173 . 1 . 1 32 32 LYS H H 1 8.739699232 0.03437793142 . . . . . . . 32 LYS H . 53598 2 174 . 1 . 1 32 32 LYS HA H 1 4.00560605 0.03259790709 . . . . . . . 32 LYS HA . 53598 2 175 . 1 . 1 32 32 LYS C C 13 176.3700661 0.003480001879 . . . . . . . 32 LYS C . 53598 2 176 . 1 . 1 32 32 LYS CA C 13 58.14194181 0.1047809114 . . . . . . . 32 LYS CA . 53598 2 177 . 1 . 1 32 32 LYS CB C 13 30.98048686 0.1192664835 . . . . . . . 32 LYS CB . 53598 2 178 . 1 . 1 32 32 LYS N N 15 115.0948089 0.06769917018 . . . . . . . 32 LYS N . 53598 2 179 . 1 . 1 33 33 THR H H 1 6.936546813 0.0309508436 . . . . . . . 33 THR H . 53598 2 180 . 1 . 1 33 33 THR HA H 1 4.506629776 0.04604617146 . . . . . . . 33 THR HA . 53598 2 181 . 1 . 1 33 33 THR C C 13 174.8626231 0.04803441073 . . . . . . . 33 THR C . 53598 2 182 . 1 . 1 33 33 THR CA C 13 62.4883287 0.09603503416 . . . . . . . 33 THR CA . 53598 2 183 . 1 . 1 33 33 THR CB C 13 69.31186475 0.0965023985 . . . . . . . 33 THR CB . 53598 2 184 . 1 . 1 33 33 THR N N 15 110.5744925 0.1010795379 . . . . . . . 33 THR N . 53598 2 185 . 1 . 1 34 34 LYS H H 1 9.311334651 0.04227190308 . . . . . . . 34 LYS H . 53598 2 186 . 1 . 1 34 34 LYS HA H 1 5.334012412 0.002837300726 . . . . . . . 34 LYS HA . 53598 2 187 . 1 . 1 34 34 LYS C C 13 176.3083408 0.05976339336 . . . . . . . 34 LYS C . 53598 2 188 . 1 . 1 34 34 LYS CA C 13 58.46632001 0.02573906898 . . . . . . . 34 LYS CA . 53598 2 189 . 1 . 1 34 34 LYS CB C 13 34.38904416 0.07970335684 . . . . . . . 34 LYS CB . 53598 2 190 . 1 . 1 34 34 LYS N N 15 120.7984439 0.112568087 . . . . . . . 34 LYS N . 53598 2 191 . 1 . 1 35 35 GLU H H 1 8.644740461 0.01566070616 . . . . . . . 35 GLU H . 53598 2 192 . 1 . 1 35 35 GLU HA H 1 4.874455805 0.001708140255 . . . . . . . 35 GLU HA . 53598 2 193 . 1 . 1 35 35 GLU C C 13 176.9269118 0.0309226344 . . . . . . . 35 GLU C . 53598 2 194 . 1 . 1 35 35 GLU CA C 13 55.68555079 0.0516612142 . . . . . . . 35 GLU CA . 53598 2 195 . 1 . 1 35 35 GLU CB C 13 34.10959391 0.02623016861 . . . . . . . 35 GLU CB . 53598 2 196 . 1 . 1 35 35 GLU N N 15 125.6469229 0.2127734154 . . . . . . . 35 GLU N . 53598 2 197 . 1 . 1 36 36 GLY H H 1 8.8501784 0.07288792893 . . . . . . . 36 GLY H . 53598 2 198 . 1 . 1 36 36 GLY HA2 H 1 4.183749023 0.03496070527 . . . . . . . 36 GLY HA2 . 53598 2 199 . 1 . 1 36 36 GLY HA3 H 1 3.867460389 0.0202162525 . . . . . . . 36 GLY HA3 . 53598 2 200 . 1 . 1 36 36 GLY C C 13 169.9980549 0.01969150701 . . . . . . . 36 GLY C . 53598 2 201 . 1 . 1 36 36 GLY CA C 13 49.09710973 0.07779465578 . . . . . . . 36 GLY CA . 53598 2 202 . 1 . 1 36 36 GLY N N 15 117.777573 0.1301147093 . . . . . . . 36 GLY N . 53598 2 203 . 1 . 1 37 37 VAL H H 1 9.004331645 0.04382279952 . . . . . . . 37 VAL H . 53598 2 204 . 1 . 1 37 37 VAL HA H 1 5.242655146 0.001953574822 . . . . . . . 37 VAL HA . 53598 2 205 . 1 . 1 37 37 VAL C C 13 172.366866 0.01708756106 . . . . . . . 37 VAL C . 53598 2 206 . 1 . 1 37 37 VAL CA C 13 61.14815076 0.06849834591 . . . . . . . 37 VAL CA . 53598 2 207 . 1 . 1 37 37 VAL CB C 13 36.02334875 0.1067660276 . . . . . . . 37 VAL CB . 53598 2 208 . 1 . 1 37 37 VAL N N 15 126.4781873 0.1447249328 . . . . . . . 37 VAL N . 53598 2 209 . 1 . 1 38 38 LEU H H 1 8.82426234 0.02532588021 . . . . . . . 38 LEU H . 53598 2 210 . 1 . 1 38 38 LEU HA H 1 5.662834823 0.008314844214 . . . . . . . 38 LEU HA . 53598 2 211 . 1 . 1 38 38 LEU C C 13 173.0868578 0.01415845883 . . . . . . . 38 LEU C . 53598 2 212 . 1 . 1 38 38 LEU CA C 13 53.47350898 0.06893262536 . . . . . . . 38 LEU CA . 53598 2 213 . 1 . 1 38 38 LEU CB C 13 46.13293775 0.1047961606 . . . . . . . 38 LEU CB . 53598 2 214 . 1 . 1 38 38 LEU N N 15 131.4649942 0.1148907444 . . . . . . . 38 LEU N . 53598 2 215 . 1 . 1 39 39 TYR H H 1 9.42024247 0.02002938115 . . . . . . . 39 TYR H . 53598 2 216 . 1 . 1 39 39 TYR HA H 1 5.248711222 0.005714341549 . . . . . . . 39 TYR HA . 53598 2 217 . 1 . 1 39 39 TYR C C 13 173.3475306 0.04502210731 . . . . . . . 39 TYR C . 53598 2 218 . 1 . 1 39 39 TYR CA C 13 56.88535484 0.09540800074 . . . . . . . 39 TYR CA . 53598 2 219 . 1 . 1 39 39 TYR CB C 13 42.55066731 0.1026939691 . . . . . . . 39 TYR CB . 53598 2 220 . 1 . 1 39 39 TYR N N 15 128.5844414 0.09280132417 . . . . . . . 39 TYR N . 53598 2 221 . 1 . 1 40 40 VAL H H 1 8.934099188 0.02495494072 . . . . . . . 40 VAL H . 53598 2 222 . 1 . 1 40 40 VAL HA H 1 4.719566995 0.002585626304 . . . . . . . 40 VAL HA . 53598 2 223 . 1 . 1 40 40 VAL C C 13 173.6423949 0.03205967793 . . . . . . . 40 VAL C . 53598 2 224 . 1 . 1 40 40 VAL CA C 13 61.28335916 0.1125300502 . . . . . . . 40 VAL CA . 53598 2 225 . 1 . 1 40 40 VAL CB C 13 34.88291764 0.2019228095 . . . . . . . 40 VAL CB . 53598 2 226 . 1 . 1 40 40 VAL N N 15 129.3311356 0.1003588753 . . . . . . . 40 VAL N . 53598 2 227 . 1 . 1 41 41 GLY H H 1 8.83039521 0.01878826669 . . . . . . . 41 GLY H . 53598 2 228 . 1 . 1 41 41 GLY HA2 H 1 4.993946893 0.01206421275 . . . . . . . 41 GLY HA2 . 53598 2 229 . 1 . 1 41 41 GLY HA3 H 1 3.037934421 0.007018523432 . . . . . . . 41 GLY HA3 . 53598 2 230 . 1 . 1 41 41 GLY C C 13 172.2699774 0.03016669755 . . . . . . . 41 GLY C . 53598 2 231 . 1 . 1 41 41 GLY CA C 13 44.46267386 0.06787431887 . . . . . . . 41 GLY CA . 53598 2 232 . 1 . 1 41 41 GLY N N 15 113.5239215 0.146633952 . . . . . . . 41 GLY N . 53598 2 233 . 1 . 1 42 42 SER H H 1 8.551702233 0.03940854403 . . . . . . . 42 SER H . 53598 2 234 . 1 . 1 42 42 SER HA H 1 5.486416747 0.03505468161 . . . . . . . 42 SER HA . 53598 2 235 . 1 . 1 42 42 SER CA C 13 54.88469643 0.05331941422 . . . . . . . 42 SER CA . 53598 2 236 . 1 . 1 42 42 SER CB C 13 64.6780057 0.08796885392 . . . . . . . 42 SER CB . 53598 2 237 . 1 . 1 42 42 SER N N 15 118.0269141 0.08132733542 . . . . . . . 42 SER N . 53598 2 238 . 1 . 1 43 43 LYS H H 1 9.415620877 0.03972561644 . . . . . . . 43 LYS H . 53598 2 239 . 1 . 1 43 43 LYS HA H 1 4.137020961 0.01486819138 . . . . . . . 43 LYS HA . 53598 2 240 . 1 . 1 43 43 LYS C C 13 175.671267 0.001476259502 . . . . . . . 43 LYS C . 53598 2 241 . 1 . 1 43 43 LYS CA C 13 58.27486357 0.09968906093 . . . . . . . 43 LYS CA . 53598 2 242 . 1 . 1 43 43 LYS N N 15 122.94459 0.1405505833 . . . . . . . 43 LYS N . 53598 2 243 . 1 . 1 44 44 THR H H 1 6.804586736 0.01380086155 . . . . . . . 44 THR H . 53598 2 244 . 1 . 1 44 44 THR HA H 1 4.471665977 0.05461165591 . . . . . . . 44 THR HA . 53598 2 245 . 1 . 1 44 44 THR CA C 13 61.57953836 0.0816768349 . . . . . . . 44 THR CA . 53598 2 246 . 1 . 1 44 44 THR CB C 13 70.18112707 0.08209757543 . . . . . . . 44 THR CB . 53598 2 247 . 1 . 1 44 44 THR N N 15 107.6376535 0.07335463942 . . . . . . . 44 THR N . 53598 2 248 . 1 . 1 63 63 VAL C C 13 175.0905007 0 . . . . . . . 63 VAL C . 53598 2 249 . 1 . 1 63 63 VAL CA C 13 61.43040098 0 . . . . . . . 63 VAL CA . 53598 2 250 . 1 . 1 63 63 VAL CB C 13 36.69704997 0 . . . . . . . 63 VAL CB . 53598 2 251 . 1 . 1 64 64 THR H H 1 9.359568775 0.04234893698 . . . . . . . 64 THR H . 53598 2 252 . 1 . 1 64 64 THR HA H 1 4.947448689 0.0004414421518 . . . . . . . 64 THR HA . 53598 2 253 . 1 . 1 64 64 THR C C 13 172.7583823 0 . . . . . . . 64 THR C . 53598 2 254 . 1 . 1 64 64 THR CA C 13 62.79740318 0.1616772011 . . . . . . . 64 THR CA . 53598 2 255 . 1 . 1 64 64 THR CB C 13 70.4054146 0.06383077547 . . . . . . . 64 THR CB . 53598 2 256 . 1 . 1 64 64 THR N N 15 127.4260216 0.1004904098 . . . . . . . 64 THR N . 53598 2 257 . 1 . 1 65 65 ASN H H 1 9.312566544 0.04406584309 . . . . . . . 65 ASN H . 53598 2 258 . 1 . 1 65 65 ASN HA H 1 5.684378211 0.06425071295 . . . . . . . 65 ASN HA . 53598 2 259 . 1 . 1 65 65 ASN C C 13 175.2595551 0.06367292599 . . . . . . . 65 ASN C . 53598 2 260 . 1 . 1 65 65 ASN CA C 13 52.48166913 0.1219625385 . . . . . . . 65 ASN CA . 53598 2 261 . 1 . 1 65 65 ASN CB C 13 43.04095871 0.0671326438 . . . . . . . 65 ASN CB . 53598 2 262 . 1 . 1 65 65 ASN N N 15 126.4590484 0.1527995939 . . . . . . . 65 ASN N . 53598 2 263 . 1 . 1 66 66 VAL H H 1 9.150905755 0.01893756332 . . . . . . . 66 VAL H . 53598 2 264 . 1 . 1 66 66 VAL HA H 1 4.731528472 0.0003596183301 . . . . . . . 66 VAL HA . 53598 2 265 . 1 . 1 66 66 VAL CA C 13 61.21506898 0.08784597217 . . . . . . . 66 VAL CA . 53598 2 266 . 1 . 1 66 66 VAL CB C 13 35.12240934 0.005838856068 . . . . . . . 66 VAL CB . 53598 2 267 . 1 . 1 66 66 VAL N N 15 128.0784606 0.1123676641 . . . . . . . 66 VAL N . 53598 2 268 . 1 . 1 71 71 VAL C C 13 176.9496295 0 . . . . . . . 71 VAL C . 53598 2 269 . 1 . 1 71 71 VAL CA C 13 61.79194848 0 . . . . . . . 71 VAL CA . 53598 2 270 . 1 . 1 71 71 VAL CB C 13 35.58685931 0 . . . . . . . 71 VAL CB . 53598 2 271 . 1 . 1 72 72 THR H H 1 8.670214203 0.02384309056 . . . . . . . 72 THR H . 53598 2 272 . 1 . 1 72 72 THR HA H 1 5.145524005 0.02671223345 . . . . . . . 72 THR HA . 53598 2 273 . 1 . 1 72 72 THR CA C 13 61.12815032 0.1117644605 . . . . . . . 72 THR CA . 53598 2 274 . 1 . 1 72 72 THR CB C 13 68.8526681 0.1600419873 . . . . . . . 72 THR CB . 53598 2 275 . 1 . 1 72 72 THR N N 15 121.2633808 0.07598787486 . . . . . . . 72 THR N . 53598 2 276 . 1 . 1 73 73 GLY H H 1 7.288836179 0.0541391984 . . . . . . . 73 GLY H . 53598 2 277 . 1 . 1 73 73 GLY HA2 H 1 4.246324282 0.02897513436 . . . . . . . 73 GLY HA# . 53598 2 278 . 1 . 1 73 73 GLY HA3 H 1 4.246324282 0.02897513436 . . . . . . . 73 GLY HA# . 53598 2 279 . 1 . 1 73 73 GLY C C 13 172.2875771 0.02675427015 . . . . . . . 73 GLY C . 53598 2 280 . 1 . 1 73 73 GLY CA C 13 44.33349631 0.08767121902 . . . . . . . 73 GLY CA . 53598 2 281 . 1 . 1 73 73 GLY N N 15 110.8972119 0.2048376986 . . . . . . . 73 GLY N . 53598 2 282 . 1 . 1 74 74 VAL H H 1 8.714080064 0.01563726883 . . . . . . . 74 VAL H . 53598 2 283 . 1 . 1 74 74 VAL HA H 1 5.266343232 0.005090025825 . . . . . . . 74 VAL HA . 53598 2 284 . 1 . 1 74 74 VAL C C 13 175.2116193 0.07615913301 . . . . . . . 74 VAL C . 53598 2 285 . 1 . 1 74 74 VAL CA C 13 61.16952838 0.1009547172 . . . . . . . 74 VAL CA . 53598 2 286 . 1 . 1 74 74 VAL CB C 13 35.97633341 0.140220641 . . . . . . . 74 VAL CB . 53598 2 287 . 1 . 1 74 74 VAL N N 15 126.569184 0.1093138669 . . . . . . . 74 VAL N . 53598 2 288 . 1 . 1 75 75 THR H H 1 8.881542628 0.03418205015 . . . . . . . 75 THR H . 53598 2 289 . 1 . 1 75 75 THR HA H 1 5.61645211 0.01705891364 . . . . . . . 75 THR HA . 53598 2 290 . 1 . 1 75 75 THR C C 13 173.0151084 0.004992320268 . . . . . . . 75 THR C . 53598 2 291 . 1 . 1 75 75 THR CA C 13 58.79492807 0.06804182123 . . . . . . . 75 THR CA . 53598 2 292 . 1 . 1 75 75 THR CB C 13 72.1279915 0.1212416559 . . . . . . . 75 THR CB . 53598 2 293 . 1 . 1 75 75 THR N N 15 115.3864404 0.07700971241 . . . . . . . 75 THR N . 53598 2 294 . 1 . 1 76 76 ALA H H 1 8.411854508 0.01246646405 . . . . . . . 76 ALA H . 53598 2 295 . 1 . 1 76 76 ALA HA H 1 5.532959341 0.005372455903 . . . . . . . 76 ALA HA . 53598 2 296 . 1 . 1 76 76 ALA C C 13 177.8048627 0.01001679941 . . . . . . . 76 ALA C . 53598 2 297 . 1 . 1 76 76 ALA CA C 13 50.94455047 0.09377861498 . . . . . . . 76 ALA CA . 53598 2 298 . 1 . 1 76 76 ALA CB C 13 24.15917865 0.08106420852 . . . . . . . 76 ALA CB . 53598 2 299 . 1 . 1 76 76 ALA N N 15 122.5355509 0.1212421483 . . . . . . . 76 ALA N . 53598 2 300 . 1 . 1 77 77 VAL H H 1 8.273177789 0.01852099592 . . . . . . . 77 VAL H . 53598 2 301 . 1 . 1 77 77 VAL HA H 1 4.928831554 0.005232169025 . . . . . . . 77 VAL HA . 53598 2 302 . 1 . 1 77 77 VAL C C 13 173.1844709 0.02330391152 . . . . . . . 77 VAL C . 53598 2 303 . 1 . 1 77 77 VAL CA C 13 61.41072453 0.06913243254 . . . . . . . 77 VAL CA . 53598 2 304 . 1 . 1 77 77 VAL CB C 13 36.89564517 0.03617195043 . . . . . . . 77 VAL CB . 53598 2 305 . 1 . 1 77 77 VAL N N 15 124.7256897 0.07072095292 . . . . . . . 77 VAL N . 53598 2 306 . 1 . 1 78 78 ALA H H 1 9.166208733 0.01377313006 . . . . . . . 78 ALA H . 53598 2 307 . 1 . 1 78 78 ALA HA H 1 5.866127762 0.01710636669 . . . . . . . 78 ALA HA . 53598 2 308 . 1 . 1 78 78 ALA C C 13 177.257529 0.008983453316 . . . . . . . 78 ALA C . 53598 2 309 . 1 . 1 78 78 ALA CA C 13 50.52184974 0.05209908178 . . . . . . . 78 ALA CA . 53598 2 310 . 1 . 1 78 78 ALA CB C 13 20.66967716 0.04430921348 . . . . . . . 78 ALA CB . 53598 2 311 . 1 . 1 78 78 ALA N N 15 130.3903634 0.08002283298 . . . . . . . 78 ALA N . 53598 2 312 . 1 . 1 79 79 GLN H H 1 8.474856148 0.02880547567 . . . . . . . 79 GLN H . 53598 2 313 . 1 . 1 79 79 GLN HA H 1 6.063722525 0.005204322401 . . . . . . . 79 GLN HA . 53598 2 314 . 1 . 1 79 79 GLN C C 13 174.6172027 0.03786784105 . . . . . . . 79 GLN C . 53598 2 315 . 1 . 1 79 79 GLN CA C 13 52.76429162 0.08087515617 . . . . . . . 79 GLN CA . 53598 2 316 . 1 . 1 79 79 GLN CB C 13 33.2843283 0.1271403034 . . . . . . . 79 GLN CB . 53598 2 317 . 1 . 1 79 79 GLN N N 15 118.1974408 0.06739097111 . . . . . . . 79 GLN N . 53598 2 318 . 1 . 1 80 80 LYS H H 1 8.406293783 0.05202096956 . . . . . . . 80 LYS H . 53598 2 319 . 1 . 1 80 80 LYS HA H 1 4.484991667 0.02798290367 . . . . . . . 80 LYS HA . 53598 2 320 . 1 . 1 80 80 LYS C C 13 176.4344502 0.03036657274 . . . . . . . 80 LYS C . 53598 2 321 . 1 . 1 80 80 LYS CA C 13 57.1196902 0.07985694502 . . . . . . . 80 LYS CA . 53598 2 322 . 1 . 1 80 80 LYS CB C 13 30.69717138 0.152204127 . . . . . . . 80 LYS CB . 53598 2 323 . 1 . 1 80 80 LYS N N 15 121.77863 0.1112533945 . . . . . . . 80 LYS N . 53598 2 324 . 1 . 1 81 81 THR H H 1 7.521868033 0.03756250115 . . . . . . . 81 THR H . 53598 2 325 . 1 . 1 81 81 THR HA H 1 3.833829908 0.02511326632 . . . . . . . 81 THR HA . 53598 2 326 . 1 . 1 81 81 THR C C 13 174.7525325 0.008625290971 . . . . . . . 81 THR C . 53598 2 327 . 1 . 1 81 81 THR CA C 13 69.02316772 0.03807139474 . . . . . . . 81 THR CA . 53598 2 328 . 1 . 1 81 81 THR CB C 13 68.16356403 0.05040054942 . . . . . . . 81 THR CB . 53598 2 329 . 1 . 1 81 81 THR N N 15 118.4363057 0.1290789359 . . . . . . . 81 THR N . 53598 2 330 . 1 . 1 82 82 VAL H H 1 8.559416857 0.02724523938 . . . . . . . 82 VAL H . 53598 2 331 . 1 . 1 82 82 VAL HA H 1 4.368858643 0.01620435653 . . . . . . . 82 VAL HA . 53598 2 332 . 1 . 1 82 82 VAL C C 13 173.6403869 0.06083946489 . . . . . . . 82 VAL C . 53598 2 333 . 1 . 1 82 82 VAL CA C 13 62.82780481 0.04480798789 . . . . . . . 82 VAL CA . 53598 2 334 . 1 . 1 82 82 VAL CB C 13 33.66488282 0.07167135996 . . . . . . . 82 VAL CB . 53598 2 335 . 1 . 1 82 82 VAL N N 15 119.9240516 0.09694901388 . . . . . . . 82 VAL N . 53598 2 336 . 1 . 1 83 83 GLU H H 1 9.462988985 0.01764646681 . . . . . . . 83 GLU H . 53598 2 337 . 1 . 1 83 83 GLU HA H 1 5.022505978 0.006976723378 . . . . . . . 83 GLU HA . 53598 2 338 . 1 . 1 83 83 GLU C C 13 175.2290432 0.0277733099 . . . . . . . 83 GLU C . 53598 2 339 . 1 . 1 83 83 GLU CA C 13 54.14212003 0.04524882854 . . . . . . . 83 GLU CA . 53598 2 340 . 1 . 1 83 83 GLU CB C 13 30.47392391 0.09436478006 . . . . . . . 83 GLU CB . 53598 2 341 . 1 . 1 83 83 GLU N N 15 130.6064361 0.1052954683 . . . . . . . 83 GLU N . 53598 2 342 . 1 . 1 84 84 GLY H H 1 8.382859007 0.02032025521 . . . . . . . 84 GLY H . 53598 2 343 . 1 . 1 84 84 GLY HA2 H 1 4.57792565 0.007308209431 . . . . . . . 84 GLY HA2 . 53598 2 344 . 1 . 1 84 84 GLY HA3 H 1 3.549039619 0.0004849351462 . . . . . . . 84 GLY HA3 . 53598 2 345 . 1 . 1 84 84 GLY C C 13 172.3930967 0.02780935584 . . . . . . . 84 GLY C . 53598 2 346 . 1 . 1 84 84 GLY CA C 13 44.3122911 0.05162263701 . . . . . . . 84 GLY CA . 53598 2 347 . 1 . 1 84 84 GLY N N 15 114.6375274 0.1320603562 . . . . . . . 84 GLY N . 53598 2 348 . 1 . 1 85 85 ALA H H 1 8.006425 0.01529632448 . . . . . . . 85 ALA H . 53598 2 349 . 1 . 1 85 85 ALA HA H 1 4.020952358 0.0270280789 . . . . . . . 85 ALA HA . 53598 2 350 . 1 . 1 85 85 ALA C C 13 177.8603102 0 . . . . . . . 85 ALA C . 53598 2 351 . 1 . 1 85 85 ALA CA C 13 51.61848679 0.09154653438 . . . . . . . 85 ALA CA . 53598 2 352 . 1 . 1 85 85 ALA CB C 13 19.03968697 0.04278968967 . . . . . . . 85 ALA CB . 53598 2 353 . 1 . 1 85 85 ALA N N 15 121.644773 0.07306633021 . . . . . . . 85 ALA N . 53598 2 354 . 1 . 1 86 86 GLY C C 13 171.1618876 0.0001668902806 . . . . . . . 86 GLY C . 53598 2 355 . 1 . 1 86 86 GLY CA C 13 45.75746693 0 . . . . . . . 86 GLY CA . 53598 2 356 . 1 . 1 86 86 GLY N N 15 109.0711887 0 . . . . . . . 86 GLY N . 53598 2 357 . 1 . 1 87 87 SER H H 1 8.227057177 0.0189368684 . . . . . . . 87 SER H . 53598 2 358 . 1 . 1 87 87 SER HA H 1 5.628801325 0.01728142984 . . . . . . . 87 SER HA . 53598 2 359 . 1 . 1 87 87 SER C C 13 173.2469451 0.02665881472 . . . . . . . 87 SER C . 53598 2 360 . 1 . 1 87 87 SER CA C 13 56.66033303 0.09195217789 . . . . . . . 87 SER CA . 53598 2 361 . 1 . 1 87 87 SER CB C 13 67.4973915 0.1383905949 . . . . . . . 87 SER CB . 53598 2 362 . 1 . 1 87 87 SER N N 15 109.1147419 0.08220158856 . . . . . . . 87 SER N . 53598 2 363 . 1 . 1 88 88 ILE H H 1 8.453984758 0.01481432843 . . . . . . . 88 ILE H . 53598 2 364 . 1 . 1 88 88 ILE HA H 1 4.865024034 0.01367704991 . . . . . . . 88 ILE HA . 53598 2 365 . 1 . 1 88 88 ILE C C 13 175.6945375 0.003693771087 . . . . . . . 88 ILE C . 53598 2 366 . 1 . 1 88 88 ILE CA C 13 60.99011503 0.06964284882 . . . . . . . 88 ILE CA . 53598 2 367 . 1 . 1 88 88 ILE CB C 13 42.11630316 0.08229002448 . . . . . . . 88 ILE CB . 53598 2 368 . 1 . 1 88 88 ILE N N 15 120.3085043 0.09285627035 . . . . . . . 88 ILE N . 53598 2 369 . 1 . 1 89 89 ALA H H 1 8.616276951 0.02041859432 . . . . . . . 89 ALA H . 53598 2 370 . 1 . 1 89 89 ALA HA H 1 5.753369897 0.01446175617 . . . . . . . 89 ALA HA . 53598 2 371 . 1 . 1 89 89 ALA C C 13 177.6306003 0.02566113592 . . . . . . . 89 ALA C . 53598 2 372 . 1 . 1 89 89 ALA CA C 13 50.67853831 0.05864420027 . . . . . . . 89 ALA CA . 53598 2 373 . 1 . 1 89 89 ALA CB C 13 23.07006879 0.04982642865 . . . . . . . 89 ALA CB . 53598 2 374 . 1 . 1 89 89 ALA N N 15 130.7584986 0.07808471212 . . . . . . . 89 ALA N . 53598 2 375 . 1 . 1 90 90 ALA H H 1 7.852094482 0.02729558566 . . . . . . . 90 ALA H . 53598 2 376 . 1 . 1 90 90 ALA HA H 1 4.829593004 0.01520812184 . . . . . . . 90 ALA HA . 53598 2 377 . 1 . 1 90 90 ALA C C 13 175.2402912 0.03902321075 . . . . . . . 90 ALA C . 53598 2 378 . 1 . 1 90 90 ALA CA C 13 54.51865986 0.06909325313 . . . . . . . 90 ALA CA . 53598 2 379 . 1 . 1 90 90 ALA CB C 13 18.59490055 0.05307228532 . . . . . . . 90 ALA CB . 53598 2 380 . 1 . 1 90 90 ALA N N 15 125.6465173 0.115149666 . . . . . . . 90 ALA N . 53598 2 381 . 1 . 1 91 91 ALA H H 1 9.11512918 0.02024395347 . . . . . . . 91 ALA H . 53598 2 382 . 1 . 1 91 91 ALA HA H 1 5.473146833 0.005531320575 . . . . . . . 91 ALA HA . 53598 2 383 . 1 . 1 91 91 ALA C C 13 176.0900126 0.0150247398 . . . . . . . 91 ALA C . 53598 2 384 . 1 . 1 91 91 ALA CA C 13 50.95728657 0.08929624927 . . . . . . . 91 ALA CA . 53598 2 385 . 1 . 1 91 91 ALA CB C 13 22.59176175 0.01926020011 . . . . . . . 91 ALA CB . 53598 2 386 . 1 . 1 91 91 ALA N N 15 123.1676231 0.07135302202 . . . . . . . 91 ALA N . 53598 2 387 . 1 . 1 92 92 THR H H 1 9.017622142 0.0203422494 . . . . . . . 92 THR H . 53598 2 388 . 1 . 1 92 92 THR HA H 1 5.301051775 0.02625865809 . . . . . . . 92 THR HA . 53598 2 389 . 1 . 1 92 92 THR C C 13 173.6301831 0.04728037963 . . . . . . . 92 THR C . 53598 2 390 . 1 . 1 92 92 THR CA C 13 61.61816508 0.15042195 . . . . . . . 92 THR CA . 53598 2 391 . 1 . 1 92 92 THR CB C 13 71.23851463 0.137976288 . . . . . . . 92 THR CB . 53598 2 392 . 1 . 1 92 92 THR N N 15 121.7369825 0.07845599116 . . . . . . . 92 THR N . 53598 2 393 . 1 . 1 93 93 GLY H H 1 8.857439501 0.02436860346 . . . . . . . 93 GLY H . 53598 2 394 . 1 . 1 93 93 GLY HA2 H 1 5.647351876 0.001527010252 . . . . . . . 93 GLY HA2 . 53598 2 395 . 1 . 1 93 93 GLY HA3 H 1 3.226737641 0.002477844431 . . . . . . . 93 GLY HA3 . 53598 2 396 . 1 . 1 93 93 GLY C C 13 171.6676074 0 . . . . . . . 93 GLY C . 53598 2 397 . 1 . 1 93 93 GLY CA C 13 45.08843096 0.05634885939 . . . . . . . 93 GLY CA . 53598 2 398 . 1 . 1 93 93 GLY N N 15 110.6888894 0.11986975 . . . . . . . 93 GLY N . 53598 2 399 . 1 . 1 95 95 VAL CA C 13 61.92011823 0 . . . . . . . 95 VAL CA . 53598 2 400 . 1 . 1 96 96 LYS H H 1 9.144763855 0.02470369726 . . . . . . . 96 LYS H . 53598 2 401 . 1 . 1 96 96 LYS HA H 1 5.111783499 0.001148411392 . . . . . . . 96 LYS HA . 53598 2 402 . 1 . 1 96 96 LYS C C 13 174.0724733 0.04052668742 . . . . . . . 96 LYS C . 53598 2 403 . 1 . 1 96 96 LYS CA C 13 54.60140478 0.02949076059 . . . . . . . 96 LYS CA . 53598 2 404 . 1 . 1 96 96 LYS CB C 13 35.95491818 0 . . . . . . . 96 LYS CB . 53598 2 405 . 1 . 1 96 96 LYS N N 15 132.8687152 0.08308756025 . . . . . . . 96 LYS N . 53598 2 406 . 1 . 1 97 97 LYS H H 1 9.229968369 0.02156955624 . . . . . . . 97 LYS H . 53598 2 407 . 1 . 1 97 97 LYS HA H 1 4.618108021 0.03119178431 . . . . . . . 97 LYS HA . 53598 2 408 . 1 . 1 97 97 LYS C C 13 175.2288854 0.07001325125 . . . . . . . 97 LYS C . 53598 2 409 . 1 . 1 97 97 LYS CA C 13 54.43689806 0.0565278553 . . . . . . . 97 LYS CA . 53598 2 410 . 1 . 1 97 97 LYS CB C 13 35.42538747 0.1928577724 . . . . . . . 97 LYS CB . 53598 2 411 . 1 . 1 97 97 LYS N N 15 128.1320878 0.07880853271 . . . . . . . 97 LYS N . 53598 2 412 . 1 . 1 98 98 ASP H H 1 9.927094452 0.00986579647 . . . . . . . 98 ASP H . 53598 2 413 . 1 . 1 98 98 ASP HA H 1 5.078223006 0.007123502256 . . . . . . . 98 ASP HA . 53598 2 414 . 1 . 1 98 98 ASP CA C 13 54.92099921 0.03974088685 . . . . . . . 98 ASP CA . 53598 2 415 . 1 . 1 98 98 ASP CB C 13 43.27317621 0.02195431504 . . . . . . . 98 ASP CB . 53598 2 416 . 1 . 1 98 98 ASP N N 15 125.5409272 0.0822092399 . . . . . . . 98 ASP N . 53598 2 stop_ save_