data_27797 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for alpha-synuclein homogeneously modified with CEL ; _BMRB_accession_number 27797 _BMRB_flat_file_name bmr27797.str _Entry_type original _Submission_date 2019-02-21 _Accession_date 2019-02-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marino Laura . . 2 Adrover Miquel . . 3 Vilanova Bartolom . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 284 "13C chemical shifts" 399 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18857 'alpha-synuclein at different pH and temperature' 27796 'native alpha-synuclein' 6968 'intrinsically disordered alpha-synuclein' stop_ _Original_release_date 2019-02-21 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unravelling the effect of N(epsilon)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of alpha-synuclein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marino Laura . . 2 Ramis Rafael . . 3 Casasnovas Rodrigo . . 4 Ortega-Castro Joaquin . . 5 Vilanova Bartolome . . 6 Frau Juan . . 7 Adrover Miquel . . stop_ _Journal_abbreviation 'Chem. Sci.' _Journal_name_full 'Chemical Science' _Journal_volume 11 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3332 _Page_last 3344 _Year 2020 _Details . loop_ _Keyword Aggregation Alpha-synuclein Conformation Glycation stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'aS CEL' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha-synuclein $aS_CEL stop_ _System_molecular_weight 15772 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_aS_CEL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aS_CEL _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function ; This sequence results from a non-enzymatic post-translational modification that involves the formation of a non-natural protein with potential toxicity ; stop_ _Details ; The modified residue CEL correspond the ligand ID: RF9. N(epsilon)-(1-carboxyethyl)lysine (CEL). It is one of the main Advanced Glycation End-Products formed in presence of methylglyoxal. ; ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMXGLSXAXEGVVAAAE XTXQGVAEAAGXTXEGVLYV GSXTXEGVVHGVATVAEXTX EQVTNVGGAVVTGVTAVAQX TVEGAGSIAAATGFVXXDQL GXNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 RF9 7 GLY 8 LEU 9 SER 10 RF9 11 ALA 12 RF9 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 RF9 22 THR 23 RF9 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 RF9 33 THR 34 RF9 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 RF9 44 THR 45 RF9 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 ALA 54 THR 55 VAL 56 ALA 57 GLU 58 RF9 59 THR 60 RF9 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 RF9 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 SER 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 RF9 97 RF9 98 ASP 99 GLN 100 LEU 101 GLY 102 RF9 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 ASP 122 ASN 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_RF9 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N~6~-[(1R)-1-carboxyethyl]-L-lysine _BMRB_code RF9 _PDB_code RF9 _Standard_residue_derivative . _Molecular_mass 218.250 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? O1 O1 O . 0 . ? C1 C1 C . 0 . ? CX1 CX1 C . 0 . ? CX2 CX2 C . 0 . ? O3 O3 O . 0 . ? O2 O2 O . 0 . ? OXT OXT O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING CA CB ? ? SING CA C ? ? DOUB O1 C ? ? SING CB CG ? ? SING CG CD ? ? SING CD CE ? ? SING CE NZ ? ? SING NZ CX1 ? ? DOUB O3 CX2 ? ? SING CX1 CX2 ? ? SING CX1 C1 ? ? SING CX2 O2 ? ? SING C OXT ? ? SING N H1 ? ? SING N H2 ? ? SING CA H4 ? ? SING CB H5 ? ? SING CB H6 ? ? SING CG H7 ? ? SING CG H8 ? ? SING CD H9 ? ? SING CD H10 ? ? SING CE H11 ? ? SING CE H12 ? ? SING NZ H13 ? ? SING C1 H15 ? ? SING C1 H16 ? ? SING C1 H17 ? ? SING CX1 H18 ? ? SING O2 H19 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $aS_CEL Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $aS_CEL 'recombinant technology' . Escherichia coli . pT7-7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Buffer: 20mM sodium phosphate with 150mM NaCl at pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aS_CEL 160 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.180 . M pH 6.5 . pH pressure 1 . atm temperature 285.5 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0.00 na indirect . . . 0.251449530 water H 1 protons ppm 4.892 internal indirect . . . 1.000000000 water N 15 protons ppm 0.00 na indirect . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '3D HNCO' '3D HNCACB' '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name alpha-synuclein _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP C C 175.929 0.02 1 2 2 2 ASP CA C 54.212 0.02 1 3 2 2 ASP CB C 41.536 0.02 1 4 3 3 VAL H H 8.296 0.01 1 5 3 3 VAL HA H 3.988 0.01 1 6 3 3 VAL C C 176.062 0.02 1 7 3 3 VAL CA C 62.718 0.02 1 8 3 3 VAL CB C 32.589 0.02 1 9 3 3 VAL N N 120.603 0.02 1 10 4 4 PHE H H 8.386 0.01 1 11 4 4 PHE HA H 4.568 0.01 1 12 4 4 PHE C C 176.000 0.02 1 13 4 4 PHE CA C 58.314 0.02 1 14 4 4 PHE CB C 39.173 0.02 1 15 4 4 PHE N N 123.509 0.02 1 16 5 5 MET H H 8.236 0.01 1 17 5 5 MET HA H 4.369 0.01 1 18 5 5 MET C C 176.097 0.02 1 19 5 5 MET CA C 55.382 0.02 1 20 5 5 MET CB C 32.606 0.02 1 21 5 5 MET N N 122.137 0.02 1 22 6 6 RF9 H H 8.287 0.01 1 23 6 6 RF9 HA H 4.178 0.01 1 24 6 6 RF9 C C 177.196 0.02 1 25 6 6 RF9 CA C 56.997 0.02 1 26 6 6 RF9 CB C 32.844 0.02 1 27 6 6 RF9 N N 122.533 0.02 1 28 7 7 GLY H H 8.444 0.01 1 29 7 7 GLY HA2 H 3.905 0.01 1 30 7 7 GLY HA3 H 3.905 0.01 1 31 7 7 GLY C C 174.230 0.02 1 32 7 7 GLY CA C 45.382 0.02 1 33 7 7 GLY N N 109.844 0.02 1 34 8 8 LEU H H 8.082 0.01 1 35 8 8 LEU HA H 4.367 0.01 1 36 8 8 LEU C C 177.691 0.02 1 37 8 8 LEU CA C 55.305 0.02 1 38 8 8 LEU CB C 42.459 0.02 1 39 8 8 LEU N N 121.607 0.02 1 40 9 9 SER H H 8.360 0.01 1 41 9 9 SER HA H 4.396 0.01 1 42 9 9 SER C C 174.605 0.02 1 43 9 9 SER CA C 58.613 0.02 1 44 9 9 SER CB C 63.844 0.02 1 45 9 9 SER N N 116.773 0.02 1 46 10 10 RF9 H H 8.399 0.01 1 47 10 10 RF9 HA H 4.291 0.01 1 48 10 10 RF9 C C 176.374 0.02 1 49 10 10 RF9 CA C 56.288 0.02 1 50 10 10 RF9 CB C 32.931 0.02 1 51 10 10 RF9 N N 123.603 0.02 1 52 11 11 ALA H H 8.320 0.01 1 53 11 11 ALA HA H 4.233 0.01 1 54 11 11 ALA C C 177.848 0.02 1 55 11 11 ALA CA C 52.714 0.02 1 56 11 11 ALA CB C 19.074 0.02 1 57 11 11 ALA N N 125.291 0.02 1 58 12 12 RF9 H H 8.376 0.01 1 59 12 12 RF9 HA H 4.247 0.01 1 60 12 12 RF9 C C 176.658 0.02 1 61 12 12 RF9 CA C 56.382 0.02 1 62 12 12 RF9 CB C 33.092 0.02 1 63 12 12 RF9 N N 121.013 0.02 1 64 13 13 GLU H H 8.491 0.01 1 65 13 13 GLU HA H 4.277 0.01 1 66 13 13 GLU C C 177.032 0.02 1 67 13 13 GLU CA C 56.921 0.02 1 68 13 13 GLU CB C 30.159 0.02 1 69 13 13 GLU N N 122.249 0.02 1 70 14 14 GLY H H 8.510 0.01 1 71 14 14 GLY HA2 H 3.931 0.01 1 72 14 14 GLY HA3 H 3.931 0.01 1 73 14 14 GLY C C 173.973 0.02 1 74 14 14 GLY CA C 45.228 0.02 1 75 14 14 GLY N N 110.186 0.02 1 76 15 15 VAL H H 8.013 0.01 1 77 15 15 VAL HA H 4.085 0.01 1 78 15 15 VAL C C 176.395 0.02 1 79 15 15 VAL CA C 62.557 0.02 1 80 15 15 VAL CB C 32.690 0.02 1 81 15 15 VAL N N 120.275 0.02 1 82 16 16 VAL H H 8.362 0.01 1 83 16 16 VAL HA H 4.059 0.01 1 84 16 16 VAL C C 175.902 0.02 1 85 16 16 VAL CA C 62.382 0.02 1 86 16 16 VAL CB C 32.613 0.02 1 87 16 16 VAL N N 125.572 0.02 1 88 17 17 ALA H H 8.507 0.01 1 89 17 17 ALA HA H 4.249 0.01 1 90 17 17 ALA C C 177.548 0.02 1 91 17 17 ALA CA C 52.449 0.02 1 92 17 17 ALA CB C 19.074 0.02 1 93 17 17 ALA N N 128.845 0.02 1 94 18 18 ALA H H 8.374 0.01 1 95 18 18 ALA HA H 4.232 0.01 1 96 18 18 ALA C C 177.798 0.02 1 97 18 18 ALA CA C 52.597 0.02 1 98 18 18 ALA CB C 19.070 0.02 1 99 18 18 ALA N N 123.978 0.02 1 100 19 19 ALA H H 8.348 0.01 1 101 19 19 ALA HA H 4.287 0.01 1 102 19 19 ALA C C 178.065 0.02 1 103 19 19 ALA CA C 52.735 0.02 1 104 19 19 ALA CB C 19.076 0.02 1 105 19 19 ALA N N 123.327 0.02 1 106 20 20 GLU H H 8.399 0.01 1 107 20 20 GLU HA H 4.240 0.01 1 108 20 20 GLU C C 176.786 0.02 1 109 20 20 GLU CA C 56.845 0.02 1 110 20 20 GLU CB C 30.193 0.02 1 111 20 20 GLU N N 120.228 0.02 1 112 21 21 RF9 H H 8.409 0.01 1 113 21 21 RF9 HA H 4.321 0.01 1 114 21 21 RF9 C C 176.964 0.02 1 115 21 21 RF9 CA C 56.578 0.02 1 116 21 21 RF9 CB C 32.952 0.02 1 117 21 21 RF9 N N 122.706 0.02 1 118 22 22 THR H H 8.225 0.01 1 119 22 22 THR HA H 4.287 0.01 1 120 22 22 THR C C 174.584 0.02 1 121 22 22 THR CA C 62.255 0.02 1 122 22 22 THR CB C 69.934 0.02 1 123 22 22 THR N N 115.874 0.02 1 124 23 23 RF9 H H 8.432 0.01 1 125 23 23 RF9 HA H 4.289 0.01 1 126 23 23 RF9 C C 176.610 0.02 1 127 23 23 RF9 CA C 56.560 0.02 1 128 23 23 RF9 CB C 32.894 0.02 1 129 23 23 RF9 N N 123.945 0.02 1 130 24 24 GLN H H 8.521 0.01 1 131 24 24 GLN HA H 4.288 0.01 1 132 24 24 GLN C C 176.551 0.02 1 133 24 24 GLN CA C 56.267 0.02 1 134 24 24 GLN CB C 29.531 0.02 1 135 24 24 GLN N N 122.148 0.02 1 136 25 25 GLY H H 8.541 0.01 1 137 25 25 GLY HA2 H 3.933 0.01 1 138 25 25 GLY HA3 H 3.933 0.01 1 139 25 25 GLY C C 174.154 0.02 1 140 25 25 GLY CA C 45.382 0.02 1 141 25 25 GLY N N 110.621 0.02 1 142 26 26 VAL H H 8.076 0.01 1 143 26 26 VAL HA H 4.068 0.01 1 144 26 26 VAL C C 176.316 0.02 1 145 26 26 VAL CA C 62.503 0.02 1 146 26 26 VAL CB C 32.767 0.02 1 147 26 26 VAL N N 119.776 0.02 1 148 27 27 ALA H H 8.490 0.01 1 149 27 27 ALA HA H 4.281 0.01 1 150 27 27 ALA C C 178.039 0.02 1 151 27 27 ALA CA C 52.936 0.02 1 152 27 27 ALA CB C 19.034 0.02 1 153 27 27 ALA N N 127.685 0.02 1 154 28 28 GLU H H 8.458 0.01 1 155 28 28 GLU HA H 4.181 0.01 1 156 28 28 GLU C C 176.593 0.02 1 157 28 28 GLU CA C 56.862 0.02 1 158 28 28 GLU CB C 30.151 0.02 1 159 28 28 GLU N N 120.779 0.02 1 160 29 29 ALA H H 8.369 0.01 1 161 29 29 ALA HA H 4.241 0.01 1 162 29 29 ALA C C 177.655 0.02 1 163 29 29 ALA CA C 52.738 0.02 1 164 29 29 ALA CB C 19.055 0.02 1 165 29 29 ALA N N 125.233 0.02 1 166 30 30 ALA H H 8.310 0.01 1 167 30 30 ALA HA H 4.263 0.01 1 168 30 30 ALA C C 178.406 0.02 1 169 30 30 ALA CA C 52.746 0.02 1 170 30 30 ALA CB C 19.065 0.02 1 171 30 30 ALA N N 123.345 0.02 1 172 31 31 GLY H H 8.353 0.01 1 173 31 31 GLY HA2 H 3.912 0.01 1 174 31 31 GLY HA3 H 3.912 0.01 1 175 31 31 GLY C C 174.109 0.02 1 176 31 31 GLY CA C 45.411 0.02 1 177 31 31 GLY N N 107.957 0.02 1 178 32 32 RF9 H H 8.207 0.01 1 179 32 32 RF9 HA H 4.398 0.01 1 180 32 32 RF9 C C 176.921 0.02 1 181 32 32 RF9 CA C 56.258 0.02 1 182 32 32 RF9 CB C 33.151 0.02 1 183 32 32 RF9 N N 120.784 0.02 1 184 33 33 THR H H 8.296 0.01 1 185 33 33 THR HA H 4.326 0.01 1 186 33 33 THR C C 174.578 0.02 1 187 33 33 THR CA C 62.105 0.02 1 188 33 33 THR CB C 70.014 0.02 1 189 33 33 THR N N 115.871 0.02 1 190 34 34 RF9 H H 8.528 0.01 1 191 34 34 RF9 HA H 4.292 0.01 1 192 34 34 RF9 C C 176.452 0.02 1 193 34 34 RF9 CA C 56.552 0.02 1 194 34 34 RF9 CB C 32.818 0.02 1 195 34 34 RF9 N N 124.072 0.02 1 196 35 35 GLU H H 8.534 0.01 1 197 35 35 GLU HA H 4.233 0.01 1 198 35 35 GLU C C 176.961 0.02 1 199 35 35 GLU CA C 56.848 0.02 1 200 35 35 GLU CB C 30.171 0.02 1 201 35 35 GLU N N 122.520 0.02 1 202 36 36 GLY H H 8.508 0.01 1 203 36 36 GLY HA2 H 3.932 0.01 1 204 36 36 GLY HA3 H 3.932 0.01 1 205 36 36 GLY C C 173.972 0.02 1 206 36 36 GLY CA C 45.366 0.02 1 207 36 36 GLY N N 110.058 0.02 1 208 37 37 VAL H H 7.954 0.01 1 209 37 37 VAL HA H 4.055 0.01 1 210 37 37 VAL C C 175.901 0.02 1 211 37 37 VAL CA C 62.401 0.02 1 212 37 37 VAL CB C 32.810 0.02 1 213 37 37 VAL N N 119.695 0.02 1 214 38 38 LEU H H 8.339 0.01 1 215 38 38 LEU HA H 4.330 0.01 1 216 38 38 LEU C C 176.629 0.02 1 217 38 38 LEU CA C 55.087 0.02 1 218 38 38 LEU CB C 42.487 0.02 1 219 38 38 LEU N N 126.084 0.02 1 220 39 39 TYR H H 8.343 0.01 1 221 39 39 TYR HA H 4.562 0.01 1 222 39 39 TYR C C 175.522 0.02 1 223 39 39 TYR CA C 58.022 0.02 1 224 39 39 TYR CB C 38.829 0.02 1 225 39 39 TYR N N 122.750 0.02 1 226 40 40 VAL H H 8.123 0.01 1 227 40 40 VAL HA H 4.043 0.01 1 228 40 40 VAL C C 176.102 0.02 1 229 40 40 VAL CA C 62.138 0.02 1 230 40 40 VAL CB C 32.816 0.02 1 231 40 40 VAL N N 123.653 0.02 1 232 41 41 GLY H H 8.100 0.01 1 233 41 41 GLY HA2 H 3.911 0.01 1 234 41 41 GLY HA3 H 3.911 0.01 1 235 41 41 GLY C C 173.921 0.02 1 236 41 41 GLY CA C 45.134 0.02 1 237 41 41 GLY N N 112.351 0.02 1 238 42 42 SER H H 8.305 0.01 1 239 42 42 SER HA H 4.417 0.01 1 240 42 42 SER C C 174.755 0.02 1 241 42 42 SER CA C 58.509 0.02 1 242 42 42 SER CB C 63.968 0.02 1 243 42 42 SER N N 115.662 0.02 1 244 43 43 RF9 H H 8.535 0.01 1 245 43 43 RF9 HA H 4.397 0.01 1 246 43 43 RF9 C C 176.811 0.02 1 247 43 43 RF9 CA C 56.560 0.02 1 248 43 43 RF9 CB C 33.051 0.02 1 249 43 43 RF9 N N 123.460 0.02 1 250 44 44 THR H H 8.228 0.01 1 251 44 44 THR HA H 4.288 0.01 1 252 44 44 THR C C 174.538 0.02 1 253 44 44 THR CA C 62.151 0.02 1 254 44 44 THR CB C 69.999 0.02 1 255 44 44 THR N N 115.634 0.02 1 256 45 45 RF9 H H 8.469 0.01 1 257 45 45 RF9 HA H 4.288 0.01 1 258 45 45 RF9 C C 176.472 0.02 1 259 45 45 RF9 CA C 56.536 0.02 1 260 45 45 RF9 CB C 32.853 0.02 1 261 45 45 RF9 N N 123.978 0.02 1 262 46 46 GLU H H 8.520 0.01 1 263 46 46 GLU HA H 4.237 0.01 1 264 46 46 GLU C C 176.943 0.02 1 265 46 46 GLU CA C 56.875 0.02 1 266 46 46 GLU CB C 29.960 0.02 1 267 46 46 GLU N N 122.464 0.02 1 268 47 47 GLY H H 8.494 0.01 1 269 47 47 GLY HA2 H 3.919 0.01 1 270 47 47 GLY HA3 H 3.919 0.01 1 271 47 47 GLY C C 173.873 0.02 1 272 47 47 GLY CA C 45.244 0.02 1 273 47 47 GLY N N 110.047 0.02 1 274 48 48 VAL H H 7.953 0.01 1 275 48 48 VAL HA H 4.043 0.01 1 276 48 48 VAL C C 176.025 0.02 1 277 48 48 VAL CA C 62.382 0.02 1 278 48 48 VAL CB C 32.817 0.02 1 279 48 48 VAL N N 120.011 0.02 1 280 49 49 VAL H H 8.343 0.01 1 281 49 49 VAL HA H 4.052 0.01 1 282 49 49 VAL C C 175.887 0.02 1 283 49 49 VAL CA C 62.385 0.02 1 284 49 49 VAL CB C 32.817 0.02 1 285 49 49 VAL N N 125.167 0.02 1 286 50 50 HIS H H 8.624 0.01 1 287 50 50 HIS HA H 4.644 0.01 1 288 50 50 HIS C C 175.421 0.02 1 289 50 50 HIS CA C 55.964 0.02 1 290 50 50 HIS CB C 30.220 0.02 1 291 50 50 HIS N N 124.348 0.02 1 292 51 51 GLY H H 8.495 0.01 1 293 51 51 GLY HA2 H 3.907 0.01 1 294 51 51 GLY HA3 H 3.907 0.01 1 295 51 51 GLY C C 173.757 0.02 1 296 51 51 GLY CA C 45.422 0.02 1 297 51 51 GLY N N 110.775 0.02 1 298 52 52 VAL H H 8.110 0.01 1 299 52 52 VAL HA H 4.125 0.01 1 300 52 52 VAL C C 175.926 0.02 1 301 52 52 VAL CA C 62.129 0.02 1 302 52 52 VAL CB C 32.827 0.02 1 303 52 52 VAL N N 119.526 0.02 1 304 53 53 ALA H H 8.539 0.01 1 305 53 53 ALA HA H 4.396 0.01 1 306 53 53 ALA C C 177.821 0.02 1 307 53 53 ALA CA C 52.449 0.02 1 308 53 53 ALA CB C 19.322 0.02 1 309 53 53 ALA N N 128.374 0.02 1 310 54 54 THR H H 8.283 0.01 1 311 54 54 THR HA H 4.290 0.01 1 312 54 54 THR C C 174.520 0.02 1 313 54 54 THR CA C 62.123 0.02 1 314 54 54 THR CB C 70.034 0.02 1 315 54 54 THR N N 115.081 0.02 1 316 55 55 VAL H H 8.306 0.01 1 317 55 55 VAL HA H 4.075 0.01 1 318 55 55 VAL C C 175.832 0.02 1 319 55 55 VAL CA C 62.435 0.02 1 320 55 55 VAL CB C 32.819 0.02 1 321 55 55 VAL N N 123.320 0.02 1 322 56 56 ALA H H 8.480 0.01 1 323 56 56 ALA HA H 4.259 0.01 1 324 56 56 ALA C C 177.743 0.02 1 325 56 56 ALA CA C 52.481 0.02 1 326 56 56 ALA CB C 19.334 0.02 1 327 56 56 ALA N N 128.346 0.02 1 328 57 57 GLU H H 8.419 0.01 1 329 57 57 GLU HA H 4.207 0.01 1 330 57 57 GLU C C 176.650 0.02 1 331 57 57 GLU CA C 56.598 0.02 1 332 57 57 GLU CB C 30.189 0.02 1 333 57 57 GLU N N 121.040 0.02 1 334 58 58 RF9 H H 8.485 0.01 1 335 58 58 RF9 HA H 4.347 0.01 1 336 58 58 RF9 C C 176.854 0.02 1 337 58 58 RF9 CA C 56.573 0.02 1 338 58 58 RF9 CB C 33.120 0.02 1 339 58 58 RF9 N N 122.977 0.02 1 340 59 59 THR H H 8.274 0.01 1 341 59 59 THR HA H 4.291 0.01 1 342 59 59 THR C C 174.547 0.02 1 343 59 59 THR CA C 62.113 0.02 1 344 59 59 THR CB C 69.769 0.02 1 345 59 59 THR N N 116.271 0.02 1 346 60 60 RF9 H H 8.450 0.01 1 347 60 60 RF9 HA H 4.288 0.01 1 348 60 60 RF9 C C 176.622 0.02 1 349 60 60 RF9 CA C 56.690 0.02 1 350 60 60 RF9 CB C 32.921 0.02 1 351 60 60 RF9 N N 123.936 0.02 1 352 61 61 GLU H H 8.503 0.01 1 353 61 61 GLU HA H 4.236 0.01 1 354 61 61 GLU C C 176.414 0.02 1 355 61 61 GLU CA C 56.929 0.02 1 356 61 61 GLU CB C 30.180 0.02 1 357 61 61 GLU N N 122.560 0.02 1 358 62 62 GLN H H 8.481 0.01 1 359 62 62 GLN HA H 4.330 0.01 1 360 62 62 GLN C C 175.963 0.02 1 361 62 62 GLN CA C 55.719 0.02 1 362 62 62 GLN CB C 29.575 0.02 1 363 62 62 GLN N N 121.985 0.02 1 364 63 63 VAL H H 8.349 0.01 1 365 63 63 VAL HA H 4.171 0.01 1 366 63 63 VAL C C 176.375 0.02 1 367 63 63 VAL CA C 62.409 0.02 1 368 63 63 VAL CB C 32.794 0.02 1 369 63 63 VAL N N 122.204 0.02 1 370 64 64 THR H H 8.369 0.01 1 371 64 64 THR HA H 4.345 0.01 1 372 64 64 THR C C 174.059 0.02 1 373 64 64 THR CA C 61.947 0.02 1 374 64 64 THR CB C 69.926 0.02 1 375 64 64 THR N N 118.347 0.02 1 376 65 65 ASN H H 8.574 0.01 1 377 65 65 ASN HA H 4.754 0.01 1 378 65 65 ASN C C 175.246 0.02 1 379 65 65 ASN CA C 53.245 0.02 1 380 65 65 ASN CB C 38.961 0.02 1 381 65 65 ASN N N 121.956 0.02 1 382 66 66 VAL H H 8.287 0.01 1 383 66 66 VAL HA H 4.092 0.01 1 384 66 66 VAL C C 176.883 0.02 1 385 66 66 VAL CA C 62.703 0.02 1 386 66 66 VAL CB C 32.521 0.02 1 387 66 66 VAL N N 120.939 0.02 1 388 67 67 GLY H H 8.599 0.01 1 389 67 67 GLY HA2 H 3.960 0.01 1 390 67 67 GLY HA3 H 3.960 0.01 1 391 67 67 GLY C C 174.674 0.02 1 392 67 67 GLY CA C 45.362 0.02 1 393 67 67 GLY N N 112.698 0.02 1 394 68 68 GLY H H 8.271 0.01 1 395 68 68 GLY HA2 H 3.932 0.01 1 396 68 68 GLY HA3 H 3.932 0.01 1 397 68 68 GLY C C 173.731 0.02 1 398 68 68 GLY CA C 45.005 0.02 1 399 68 68 GLY N N 108.937 0.02 1 400 69 69 ALA H H 8.206 0.01 1 401 69 69 ALA HA H 4.326 0.01 1 402 69 69 ALA C C 177.667 0.02 1 403 69 69 ALA CA C 52.426 0.02 1 404 69 69 ALA CB C 19.337 0.02 1 405 69 69 ALA N N 123.832 0.02 1 406 70 70 VAL H H 8.262 0.01 1 407 70 70 VAL HA H 4.072 0.01 1 408 70 70 VAL C C 176.350 0.02 1 409 70 70 VAL CA C 62.437 0.02 1 410 70 70 VAL CB C 32.816 0.02 1 411 70 70 VAL N N 120.616 0.02 1 412 71 71 VAL H H 8.442 0.01 1 413 71 71 VAL HA H 4.207 0.01 1 414 71 71 VAL C C 176.298 0.02 1 415 71 71 VAL CA C 62.247 0.02 1 416 71 71 VAL CB C 32.822 0.02 1 417 71 71 VAL N N 125.613 0.02 1 418 72 72 THR H H 8.359 0.01 1 419 72 72 THR HA H 4.346 0.01 1 420 72 72 THR C C 174.907 0.02 1 421 72 72 THR CA C 61.942 0.02 1 422 72 72 THR CB C 70.020 0.02 1 423 72 72 THR N N 118.874 0.02 1 424 73 73 GLY H H 8.479 0.01 1 425 73 73 GLY HA2 H 3.982 0.01 1 426 73 73 GLY HA3 H 3.982 0.01 1 427 73 73 GLY C C 173.991 0.02 1 428 73 73 GLY CA C 45.411 0.02 1 429 73 73 GLY N N 111.508 0.02 1 430 74 74 VAL H H 8.124 0.01 1 431 74 74 VAL HA H 4.171 0.01 1 432 74 74 VAL C C 176.552 0.02 1 433 74 74 VAL CA C 62.395 0.02 1 434 74 74 VAL CB C 32.831 0.02 1 435 74 74 VAL N N 119.720 0.02 1 436 75 75 THR H H 8.353 0.01 1 437 75 75 THR HA H 4.290 0.01 1 438 75 75 THR C C 174.050 0.02 1 439 75 75 THR CA C 62.118 0.02 1 440 75 75 THR CB C 69.847 0.02 1 441 75 75 THR N N 119.130 0.02 1 442 76 76 ALA H H 8.422 0.01 1 443 76 76 ALA HA H 4.318 0.01 1 444 76 76 ALA C C 177.554 0.02 1 445 76 76 ALA CA C 52.451 0.02 1 446 76 76 ALA CB C 19.338 0.02 1 447 76 76 ALA N N 127.595 0.02 1 448 77 77 VAL H H 8.199 0.01 1 449 77 77 VAL HA H 4.038 0.01 1 450 77 77 VAL C C 176.005 0.02 1 451 77 77 VAL CA C 62.365 0.02 1 452 77 77 VAL CB C 32.804 0.02 1 453 77 77 VAL N N 120.264 0.02 1 454 78 78 ALA H H 8.463 0.01 1 455 78 78 ALA HA H 4.275 0.01 1 456 78 78 ALA C C 177.626 0.02 1 457 78 78 ALA CA C 52.471 0.02 1 458 78 78 ALA CB C 19.055 0.02 1 459 78 78 ALA N N 128.280 0.02 1 460 79 79 GLN H H 8.432 0.01 1 461 79 79 GLN HA H 4.260 0.01 1 462 79 79 GLN C C 175.953 0.02 1 463 79 79 GLN CA C 55.669 0.02 1 464 79 79 GLN CB C 29.575 0.02 1 465 79 79 GLN N N 120.416 0.02 1 466 80 80 RF9 H H 8.481 0.01 1 467 80 80 RF9 HA H 4.325 0.01 1 468 80 80 RF9 C C 176.650 0.02 1 469 80 80 RF9 CA C 56.544 0.02 1 470 80 80 RF9 CB C 33.112 0.02 1 471 80 80 RF9 N N 123.444 0.02 1 472 81 81 THR H H 8.339 0.01 1 473 81 81 THR HA H 4.340 0.01 1 474 81 81 THR C C 174.383 0.02 1 475 81 81 THR CA C 62.094 0.02 1 476 81 81 THR CB C 70.030 0.02 1 477 81 81 THR N N 117.027 0.02 1 478 82 82 VAL H H 8.352 0.01 1 479 82 82 VAL HA H 4.120 0.01 1 480 82 82 VAL C C 176.154 0.02 1 481 82 82 VAL CA C 62.313 0.02 1 482 82 82 VAL CB C 32.822 0.02 1 483 82 82 VAL N N 123.249 0.02 1 484 83 83 GLU H H 8.631 0.01 1 485 83 83 GLU HA H 4.256 0.01 1 486 83 83 GLU C C 177.055 0.02 1 487 83 83 GLU CA C 56.842 0.02 1 488 83 83 GLU CB C 30.178 0.02 1 489 83 83 GLU N N 125.504 0.02 1 490 84 84 GLY H H 8.575 0.01 1 491 84 84 GLY HA2 H 3.935 0.01 1 492 84 84 GLY HA3 H 3.935 0.01 1 493 84 84 GLY C C 174.149 0.02 1 494 84 84 GLY CA C 45.353 0.02 1 495 84 84 GLY N N 110.988 0.02 1 496 85 85 ALA H H 8.296 0.01 1 497 85 85 ALA HA H 4.294 0.01 1 498 85 85 ALA C C 178.503 0.02 1 499 85 85 ALA CA C 53.037 0.02 1 500 85 85 ALA CB C 19.069 0.02 1 501 85 85 ALA N N 124.052 0.02 1 502 86 86 GLY H H 8.538 0.01 1 503 86 86 GLY HA2 H 3.959 0.01 1 504 86 86 GLY HA3 H 3.959 0.01 1 505 86 86 GLY C C 174.284 0.02 1 506 86 86 GLY CA C 45.329 0.02 1 507 86 86 GLY N N 108.293 0.02 1 508 87 87 SER H H 8.194 0.01 1 509 87 87 SER HA H 4.452 0.01 1 510 87 87 SER C C 174.676 0.02 1 511 87 87 SER CA C 58.586 0.02 1 512 87 87 SER CB C 63.897 0.02 1 513 87 87 SER N N 115.860 0.02 1 514 88 88 ILE H H 8.240 0.01 1 515 88 88 ILE HA H 4.149 0.01 1 516 88 88 ILE C C 176.242 0.02 1 517 88 88 ILE CA C 61.238 0.02 1 518 88 88 ILE CB C 38.691 0.02 1 519 88 88 ILE N N 122.870 0.02 1 520 89 89 ALA H H 8.399 0.01 1 521 89 89 ALA HA H 4.233 0.01 1 522 89 89 ALA C C 177.524 0.02 1 523 89 89 ALA CA C 52.741 0.02 1 524 89 89 ALA CB C 19.049 0.02 1 525 89 89 ALA N N 128.306 0.02 1 526 90 90 ALA H H 8.267 0.01 1 527 90 90 ALA HA H 4.235 0.01 1 528 90 90 ALA C C 177.705 0.02 1 529 90 90 ALA CA C 52.453 0.02 1 530 90 90 ALA CB C 19.066 0.02 1 531 90 90 ALA N N 123.560 0.02 1 532 91 91 ALA H H 8.346 0.01 1 533 91 91 ALA HA H 4.344 0.01 1 534 91 91 ALA C C 178.131 0.02 1 535 91 91 ALA CA C 52.740 0.02 1 536 91 91 ALA CB C 19.053 0.02 1 537 91 91 ALA N N 123.712 0.02 1 538 92 92 THR H H 8.156 0.01 1 539 92 92 THR HA H 4.286 0.01 1 540 92 92 THR C C 175.146 0.02 1 541 92 92 THR CA C 62.121 0.02 1 542 92 92 THR CB C 70.006 0.02 1 543 92 92 THR N N 112.862 0.02 1 544 93 93 GLY H H 8.361 0.01 1 545 93 93 GLY HA2 H 3.880 0.01 1 546 93 93 GLY HA3 H 3.880 0.01 1 547 93 93 GLY C C 173.583 0.02 1 548 93 93 GLY CA C 45.139 0.02 1 549 93 93 GLY N N 110.819 0.02 1 550 94 94 PHE H H 8.126 0.01 1 551 94 94 PHE HA H 4.603 0.01 1 552 94 94 PHE C C 175.448 0.02 1 553 94 94 PHE CA C 57.734 0.02 1 554 94 94 PHE CB C 39.777 0.02 1 555 94 94 PHE N N 120.438 0.02 1 556 95 95 VAL H H 8.131 0.01 1 557 95 95 VAL HA H 3.988 0.01 1 558 95 95 VAL C C 175.422 0.02 1 559 95 95 VAL CA C 62.114 0.02 1 560 95 95 VAL CB C 33.097 0.02 1 561 95 95 VAL N N 123.952 0.02 1 562 96 96 RF9 H H 8.440 0.01 1 563 96 96 RF9 HA H 4.207 0.01 1 564 96 96 RF9 C C 176.491 0.02 1 565 96 96 RF9 CA C 56.552 0.02 1 566 96 96 RF9 CB C 33.111 0.02 1 567 96 96 RF9 N N 126.452 0.02 1 568 97 97 RF9 H H 8.494 0.01 1 569 97 97 RF9 HA H 4.266 0.01 1 570 97 97 RF9 C C 176.335 0.02 1 571 97 97 RF9 CA C 56.551 0.02 1 572 97 97 RF9 CB C 33.110 0.02 1 573 97 97 RF9 N N 123.681 0.02 1 574 98 98 ASP H H 8.442 0.01 1 575 98 98 ASP HA H 4.535 0.01 1 576 98 98 ASP C C 176.218 0.02 1 577 98 98 ASP CA C 54.504 0.02 1 578 98 98 ASP CB C 41.022 0.02 1 579 98 98 ASP N N 121.353 0.02 1 580 99 99 GLN H H 8.393 0.01 1 581 99 99 GLN HA H 4.307 0.01 1 582 99 99 GLN C C 176.044 0.02 1 583 99 99 GLN CA C 55.679 0.02 1 584 99 99 GLN CB C 29.313 0.02 1 585 99 99 GLN N N 120.459 0.02 1 586 100 100 LEU H H 8.358 0.01 1 587 100 100 LEU HA H 4.316 0.01 1 588 100 100 LEU C C 178.034 0.02 1 589 100 100 LEU CA C 55.385 0.02 1 590 100 100 LEU CB C 42.166 0.02 1 591 100 100 LEU N N 123.176 0.02 1 592 101 101 GLY H H 8.539 0.01 1 593 101 101 GLY HA2 H 3.934 0.01 1 594 101 101 GLY HA3 H 3.934 0.01 1 595 101 101 GLY C C 174.166 0.02 1 596 101 101 GLY CA C 45.406 0.02 1 597 101 101 GLY N N 109.970 0.02 1 598 102 102 RF9 H H 8.255 0.01 1 599 102 102 RF9 HA H 4.287 0.01 1 600 102 102 RF9 C C 176.490 0.02 1 601 102 102 RF9 CA C 56.260 0.02 1 602 102 102 RF9 CB C 33.078 0.02 1 603 102 102 RF9 N N 120.791 0.02 1 604 103 103 ASN H H 8.649 0.01 1 605 103 103 ASN HA H 4.672 0.01 1 606 103 103 ASN C C 175.243 0.02 1 607 103 103 ASN CA C 53.340 0.02 1 608 103 103 ASN CB C 38.698 0.02 1 609 103 103 ASN N N 119.928 0.02 1 610 104 104 GLU H H 8.503 0.01 1 611 104 104 GLU HA H 4.267 0.01 1 612 104 104 GLU C C 176.571 0.02 1 613 104 104 GLU CA C 56.568 0.02 1 614 104 104 GLU CB C 30.182 0.02 1 615 104 104 GLU N N 121.581 0.02 1 616 105 105 GLU H H 8.530 0.01 1 617 105 105 GLU HA H 4.255 0.01 1 618 105 105 GLU C C 177.020 0.02 1 619 105 105 GLU CA C 57.058 0.02 1 620 105 105 GLU CB C 30.193 0.02 1 621 105 105 GLU N N 122.015 0.02 1 622 106 106 GLY H H 8.474 0.01 1 623 106 106 GLY HA2 H 3.895 0.01 1 624 106 106 GLY HA3 H 3.895 0.01 1 625 106 106 GLY C C 173.421 0.02 1 626 106 106 GLY CA C 45.128 0.02 1 627 106 106 GLY N N 110.265 0.02 1 628 107 107 ALA H H 8.200 0.01 1 629 107 107 ALA HA H 4.587 0.01 1 630 107 107 ALA C C 175.594 0.02 1 631 107 107 ALA CA C 50.423 0.02 1 632 107 107 ALA CB C 18.165 0.02 1 633 107 107 ALA N N 125.091 0.02 1 634 108 108 PRO C C 177.058 0.02 1 635 108 108 PRO CA C 63.010 0.02 1 636 108 108 PRO CB C 31.947 0.02 1 637 109 109 GLN H H 8.644 0.01 1 638 109 109 GLN HA H 4.292 0.01 1 639 109 109 GLN C C 176.023 0.02 1 640 109 109 GLN CA C 55.672 0.02 1 641 109 109 GLN CB C 29.600 0.02 1 642 109 109 GLN N N 121.389 0.02 1 643 110 110 GLU H H 8.580 0.01 1 644 110 110 GLU HA H 4.286 0.01 1 645 110 110 GLU C C 176.863 0.02 1 646 110 110 GLU CA C 56.839 0.02 1 647 110 110 GLU CB C 30.471 0.02 1 648 110 110 GLU N N 122.779 0.02 1 649 111 111 GLY H H 8.535 0.01 1 650 111 111 GLY HA2 H 3.936 0.01 1 651 111 111 GLY HA3 H 3.936 0.01 1 652 111 111 GLY C C 173.758 0.02 1 653 111 111 GLY CA C 45.135 0.02 1 654 111 111 GLY N N 110.438 0.02 1 655 112 112 ILE H H 8.055 0.01 1 656 112 112 ILE HA H 4.152 0.01 1 657 112 112 ILE C C 176.280 0.02 1 658 112 112 ILE CA C 60.946 0.02 1 659 112 112 ILE CB C 38.681 0.02 1 660 112 112 ILE N N 120.281 0.02 1 661 113 113 LEU H H 8.459 0.01 1 662 113 113 LEU HA H 4.368 0.01 1 663 113 113 LEU C C 177.138 0.02 1 664 113 113 LEU CA C 55.094 0.02 1 665 113 113 LEU CB C 42.207 0.02 1 666 113 113 LEU N N 127.236 0.02 1 667 114 114 GLU H H 8.467 0.01 1 668 114 114 GLU HA H 4.232 0.01 1 669 114 114 GLU C C 175.885 0.02 1 670 114 114 GLU CA C 56.560 0.02 1 671 114 114 GLU CB C 30.486 0.02 1 672 114 114 GLU N N 122.510 0.02 1 673 115 115 ASP H H 8.407 0.01 1 674 115 115 ASP HA H 4.534 0.01 1 675 115 115 ASP C C 175.789 0.02 1 676 115 115 ASP CA C 54.219 0.02 1 677 115 115 ASP CB C 41.028 0.02 1 678 115 115 ASP N N 121.626 0.02 1 679 116 116 MET H H 8.315 0.01 1 680 116 116 MET HA H 4.777 0.01 1 681 116 116 MET C C 174.089 0.02 1 682 116 116 MET CA C 53.329 0.02 1 683 116 116 MET CB C 32.239 0.02 1 684 116 116 MET N N 122.218 0.02 1 685 117 117 PRO C C 176.707 0.02 1 686 117 117 PRO CA C 62.990 0.02 1 687 117 117 PRO CB C 32.092 0.02 1 688 118 118 VAL H H 8.351 0.01 1 689 118 118 VAL HA H 4.041 0.01 1 690 118 118 VAL C C 175.770 0.02 1 691 118 118 VAL CA C 62.108 0.02 1 692 118 118 VAL CB C 33.110 0.02 1 693 118 118 VAL N N 120.981 0.02 1 694 119 119 ASP H H 8.570 0.01 1 695 119 119 ASP HA H 4.862 0.01 1 696 119 119 ASP C C 174.705 0.02 1 697 119 119 ASP CA C 52.162 0.02 1 698 119 119 ASP CB C 41.020 0.02 1 699 119 119 ASP N N 126.152 0.02 1 700 120 120 PRO C C 176.907 0.02 1 701 120 120 PRO CA C 63.579 0.02 1 702 120 120 PRO CB C 32.231 0.02 1 703 121 121 ASP H H 8.420 0.01 1 704 121 121 ASP HA H 4.589 0.01 1 705 121 121 ASP C C 176.179 0.02 1 706 121 121 ASP CA C 54.514 0.02 1 707 121 121 ASP CB C 40.733 0.02 1 708 121 121 ASP N N 119.399 0.02 1 709 122 122 ASN H H 8.154 0.01 1 710 122 122 ASN HA H 4.670 0.01 1 711 122 122 ASN C C 175.398 0.02 1 712 122 122 ASN CA C 53.378 0.02 1 713 122 122 ASN CB C 39.274 0.02 1 714 122 122 ASN N N 119.221 0.02 1 715 123 123 GLU H H 8.426 0.01 1 716 123 123 GLU HA H 4.180 0.01 1 717 123 123 GLU C C 176.082 0.02 1 718 123 123 GLU CA C 56.845 0.02 1 719 123 123 GLU CB C 29.903 0.02 1 720 123 123 GLU N N 121.908 0.02 1 721 124 124 ALA H H 8.273 0.01 1 722 124 124 ALA HA H 4.258 0.01 1 723 124 124 ALA C C 177.215 0.02 1 724 124 124 ALA CA C 52.451 0.02 1 725 124 124 ALA CB C 19.056 0.02 1 726 124 124 ALA N N 124.555 0.02 1 727 125 125 TYR H H 8.073 0.01 1 728 125 125 TYR HA H 4.508 0.01 1 729 125 125 TYR C C 175.321 0.02 1 730 125 125 TYR CA C 57.739 0.02 1 731 125 125 TYR CB C 38.972 0.02 1 732 125 125 TYR N N 120.134 0.02 1 733 126 126 GLU H H 8.168 0.01 1 734 126 126 GLU HA H 4.233 0.01 1 735 126 126 GLU C C 175.398 0.02 1 736 126 126 GLU CA C 55.677 0.02 1 737 126 126 GLU CB C 30.770 0.02 1 738 126 126 GLU N N 124.020 0.02 1 739 127 127 MET H H 8.462 0.01 1 740 127 127 MET HA H 4.644 0.01 1 741 127 127 MET C C 174.250 0.02 1 742 127 127 MET CA C 53.338 0.02 1 743 127 127 MET CB C 32.277 0.02 1 744 127 127 MET N N 124.112 0.02 1 745 128 128 PRO C C 176.882 0.02 1 746 128 128 PRO CA C 63.017 0.02 1 747 128 128 PRO CB C 32.230 0.02 1 748 129 129 SER H H 8.534 0.01 1 749 129 129 SER HA H 4.398 0.01 1 750 129 129 SER C C 174.799 0.02 1 751 129 129 SER CA C 58.342 0.02 1 752 129 129 SER CB C 63.886 0.02 1 753 129 129 SER N N 116.901 0.02 1 754 130 130 GLU H H 8.622 0.01 1 755 130 130 GLU HA H 4.289 0.01 1 756 130 130 GLU C C 176.532 0.02 1 757 130 130 GLU CA C 56.562 0.02 1 758 130 130 GLU CB C 30.185 0.02 1 759 130 130 GLU N N 123.258 0.02 1 760 131 131 GLU H H 8.518 0.01 1 761 131 131 GLU HA H 4.246 0.01 1 762 131 131 GLU C C 176.979 0.02 1 763 131 131 GLU CA C 56.854 0.02 1 764 131 131 GLU CB C 30.181 0.02 1 765 131 131 GLU N N 121.913 0.02 1 766 132 132 GLY H H 8.460 0.01 1 767 132 132 GLY HA2 H 3.908 0.01 1 768 132 132 GLY HA3 H 3.908 0.01 1 769 132 132 GLY C C 173.836 0.02 1 770 132 132 GLY CA C 45.104 0.02 1 771 132 132 GLY N N 110.073 0.02 1 772 133 133 TYR H H 8.101 0.01 1 773 133 133 TYR HA H 4.481 0.01 1 774 133 133 TYR C C 175.747 0.02 1 775 133 133 TYR CA C 58.314 0.02 1 776 133 133 TYR CB C 38.693 0.02 1 777 133 133 TYR N N 120.395 0.02 1 778 134 134 GLN H H 8.260 0.01 1 779 134 134 GLN HA H 4.234 0.01 1 780 134 134 GLN C C 174.851 0.02 1 781 134 134 GLN CA C 55.390 0.02 1 782 134 134 GLN CB C 29.881 0.02 1 783 134 134 GLN N N 122.864 0.02 1 784 135 135 ASP H H 8.272 0.01 1 785 135 135 ASP HA H 4.508 0.01 1 786 135 135 ASP C C 175.515 0.02 1 787 135 135 ASP CA C 54.205 0.02 1 788 135 135 ASP CB C 41.035 0.02 1 789 135 135 ASP N N 121.801 0.02 1 790 136 136 TYR H H 8.076 0.01 1 791 136 136 TYR HA H 4.535 0.01 1 792 136 136 TYR C C 175.081 0.02 1 793 136 136 TYR CA C 57.663 0.02 1 794 136 136 TYR CB C 38.967 0.02 1 795 136 136 TYR N N 120.657 0.02 1 796 137 137 GLU H H 8.288 0.01 1 797 137 137 GLU HA H 4.514 0.01 1 798 137 137 GLU C C 173.679 0.02 1 799 137 137 GLU CA C 53.616 0.02 1 800 137 137 GLU CB C 30.185 0.02 1 801 137 137 GLU N N 125.529 0.02 1 802 138 138 PRO C C 176.863 0.02 1 803 138 138 PRO CA C 62.979 0.02 1 804 138 138 PRO CB C 32.236 0.02 1 805 139 139 GLU H H 8.564 0.01 1 806 139 139 GLU HA H 4.185 0.01 1 807 139 139 GLU C C 175.399 0.02 1 808 139 139 GLU CA C 56.564 0.02 1 809 139 139 GLU CB C 30.185 0.02 1 810 139 139 GLU N N 121.702 0.02 1 811 140 140 ALA H H 8.041 0.01 1 812 140 140 ALA HA H 4.095 0.01 1 813 140 140 ALA C C 172.585 0.02 1 814 140 140 ALA CA C 53.912 0.02 1 815 140 140 ALA CB C 20.220 0.02 1 816 140 140 ALA N N 131.063 0.02 1 stop_ save_