data_25227 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for alpha-synuclein monomer (WT) ; _BMRB_accession_number 25227 _BMRB_flat_file_name bmr25227.str _Entry_type original _Submission_date 2014-09-15 _Accession_date 2014-09-15 _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 Waudby Christopher A. . 2 Proukakis Christos . . 3 Porcari Riccardo . . 4 Bellotti Vittorio . . 5 Shapira Anthony H.V. . 6 Christodoulou John . . 7 Camilloni Carlo . . 8 Tartaglia 'Gian Gaetano' . . 9 Stoppini Monica . . 10 Verona Guglielmo . . 11 Vendruscolo Michele . . 12 Relini Annalisa . . 13 Penco Amanda . . 14 Cabrita Lisa D. . 15 Mullin Stephen . . 16 Paton Jack F.S. . 17 Mangione Patrizia P. . 18 Bolognesi Benedetta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 269 "13C chemical shifts" 388 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25228 'aSyn H50Q monomer' stop_ _Original_release_date 2015-09-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The H50Q mutation induces a 10-fold decrease in the solubility of alpha-synuclein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25505181 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Porcari Riccardo . . 2 Proukakis Christos . . 3 Waudby Christopher A. . 4 Bolognesi Benedetta . . 5 Mangione Patrizia P. . 6 Paton Jack F.S. . 7 Mullin Stephen . . 8 Cabrita Lisa D. . 9 Penco Amanda . . 10 Relini Annalisa . . 11 Verona Guglielmo . . 12 Vendruscolo Michele . . 13 Stoppini Monica . . 14 Tartaglia 'Gian Gaetano' . . 15 Camilloni Carlo . . 16 Christodoulou John . . 17 Shapira Anthony H.V. . 18 Bellotti Vittorio . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 290 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2395 _Page_last 2404 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'aSyn WT monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label aSyn-WT $aSyn-WT stop_ _System_molecular_weight 14442.0329 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_aSyn-WT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common aSyn-WT _Molecular_mass 14442.0329 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 VAL 4 4 PHE 5 5 MET 6 6 LYS 7 7 GLY 8 8 LEU 9 9 SER 10 10 LYS 11 11 ALA 12 12 LYS 13 13 GLU 14 14 GLY 15 15 VAL 16 16 VAL 17 17 ALA 18 18 ALA 19 19 ALA 20 20 GLU 21 21 LYS 22 22 THR 23 23 LYS 24 24 GLN 25 25 GLY 26 26 VAL 27 27 ALA 28 28 GLU 29 29 ALA 30 30 ALA 31 31 GLY 32 32 LYS 33 33 THR 34 34 LYS 35 35 GLU 36 36 GLY 37 37 VAL 38 38 LEU 39 39 TYR 40 40 VAL 41 41 GLY 42 42 SER 43 43 LYS 44 44 THR 45 45 LYS 46 46 GLU 47 47 GLY 48 48 VAL 49 49 VAL 50 50 HIS 51 51 GLY 52 52 VAL 53 53 ALA 54 54 THR 55 55 VAL 56 56 ALA 57 57 GLU 58 58 LYS 59 59 THR 60 60 LYS 61 61 GLU 62 62 GLN 63 63 VAL 64 64 THR 65 65 ASN 66 66 VAL 67 67 GLY 68 68 GLY 69 69 ALA 70 70 VAL 71 71 VAL 72 72 THR 73 73 GLY 74 74 VAL 75 75 THR 76 76 ALA 77 77 VAL 78 78 ALA 79 79 GLN 80 80 LYS 81 81 THR 82 82 VAL 83 83 GLU 84 84 GLY 85 85 ALA 86 86 GLY 87 87 SER 88 88 ILE 89 89 ALA 90 90 ALA 91 91 ALA 92 92 THR 93 93 GLY 94 94 PHE 95 95 VAL 96 96 LYS 97 97 LYS 98 98 ASP 99 99 GLN 100 100 LEU 101 101 GLY 102 102 LYS 103 103 ASN 104 104 GLU 105 105 GLU 106 106 GLY 107 107 ALA 108 108 PRO 109 109 GLN 110 110 GLU 111 111 GLY 112 112 ILE 113 113 LEU 114 114 GLU 115 115 ASP 116 116 MET 117 117 PRO 118 118 VAL 119 119 ASP 120 120 PRO 121 121 ASP 122 122 ASN 123 123 GLU 124 124 ALA 125 125 TYR 126 126 GLU 127 127 MET 128 128 PRO 129 129 SER 130 130 GLU 131 131 GLU 132 132 GLY 133 133 TYR 134 134 GLN 135 135 ASP 136 136 TYR 137 137 GLU 138 138 PRO 139 139 GLU 140 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16300 alpha-synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 16302 alpha-synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 16342 human_a-synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 16543 "monomer alpha-synuclein" 100.00 140 100.00 100.00 1.19e-89 BMRB 16546 A30P_alpha-synuclein 100.00 140 99.29 99.29 1.04e-88 BMRB 16547 E46K_alpha-synuclein 100.00 140 99.29 100.00 5.02e-89 BMRB 16548 A53T_alpha-synuclein 100.00 140 99.29 99.29 4.17e-89 BMRB 16904 alpha-synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.12e-88 BMRB 17214 A30P_alpha-synuclein 100.00 140 99.29 99.29 1.04e-88 BMRB 17498 alpha-synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 17648 A30P_alpha-synuclein 100.00 140 98.57 98.57 2.27e-87 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.69e-88 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.96e-88 BMRB 17665 aSyn 100.00 150 100.00 100.00 5.32e-89 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 99.29 99.29 2.12e-88 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 98.57 98.57 7.69e-88 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 98.57 99.29 8.96e-88 BMRB 18243 alpha-synuclein_fibrils 100.00 140 99.29 99.29 2.12e-88 BMRB 18857 alpha_synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 18860 a-synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 19257 Alpha-synuclein 100.00 140 100.00 100.00 1.19e-89 BMRB 19337 aSyn 100.00 140 100.00 100.00 1.19e-89 BMRB 19338 aSyn_A53T 100.00 140 99.29 99.29 4.17e-89 BMRB 19344 aSyn_S87N 100.00 140 99.29 100.00 4.55e-89 BMRB 19345 aSyn_A53T&S87N 100.00 140 98.57 99.29 2.03e-88 BMRB 19350 acet_aSyn 100.00 140 100.00 100.00 1.19e-89 BMRB 19351 acet_aSyn_A53T 100.00 140 99.29 99.29 4.17e-89 BMRB 25228 H50Q 100.00 140 99.29 99.29 1.80e-88 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.19e-89 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 100.00 100.00 1.19e-89 DBJ BAB29375 "unnamed protein product [Mus musculus]" 72.86 122 97.06 99.02 2.67e-56 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 100.00 100.00 1.19e-89 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 98.57 98.57 5.92e-88 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 100.00 100.00 1.19e-89 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.86 97.86 1.65e-86 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 99.29 99.29 1.99e-88 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 1.19e-89 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 100.00 100.00 1.19e-89 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 100.00 2.50e-89 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 100.00 100.00 1.19e-89 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.46e-89 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 100.00 3.46e-89 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $aSyn-WT Human 9606 Eukaryota Metazoa Homo sapiens SNCA 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 $aSyn-WT 'recombinant technology' 'Escherichia coli' Escherichia coli . pT7.7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $aSyn-WT 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 10.0 mM 'natural abundance' NaCl 100.0 mM 'natural abundance' NaN3 1e-07 kg/m3 'natural abundance' DSS 1e-08 kg/m3 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task assignment 'peak picking' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_TopSpin _Saveframe_category software _Name TopSpin _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task acquisition stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version 7.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HACONH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACONH' _Sample_label $sample_1 save_ save_3D_BEST-HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCACB' _Sample_label $sample_1 save_ save_3D_BEST-HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCO' _Sample_label $sample_1 save_ save_3D_BEST-HNCOCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCOCACB' _Sample_label $sample_1 save_ save_3D_BEST-iHNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-iHNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC/HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _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 pH 7.500 . pH pressure 1.000 . atm temperature 283.000 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl 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_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HACONH' '3D BEST-HNCACB' '3D BEST-HNCO' '3D BEST-HNCOCACB' '3D BEST-iHNCO' '2D 1H-15N HSQC/HMQC' 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 aSyn-WT _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 HA H 4.662 . 1 2 2 2 ASP C C 176.085 . 1 3 2 2 ASP CA C 54.262 . 1 4 2 2 ASP CB C 41.540 . 1 5 3 3 VAL H H 8.295 0.001 1 6 3 3 VAL HA H 3.998 . 1 7 3 3 VAL C C 176.022 . 1 8 3 3 VAL CA C 62.646 . 1 9 3 3 VAL CB C 32.672 0.013 1 10 3 3 VAL N N 120.442 0.025 1 11 4 4 PHE H H 8.403 0.001 1 12 4 4 PHE HA H 4.582 . 1 13 4 4 PHE C C 175.931 0.002 1 14 4 4 PHE CA C 58.080 0.017 1 15 4 4 PHE CB C 39.323 0.02 1 16 4 4 PHE N N 123.589 0.023 1 17 5 5 MET H H 8.276 0.002 1 18 5 5 MET HA H 4.368 . 1 19 5 5 MET C C 176.034 0.013 1 20 5 5 MET CA C 55.446 . 1 21 5 5 MET CB C 32.675 . 1 22 5 5 MET N N 122.359 0.019 1 23 6 6 LYS H H 8.338 0.001 1 24 6 6 LYS HA H 4.183 . 1 25 6 6 LYS C C 177.214 . 1 26 6 6 LYS CA C 56.928 . 1 27 6 6 LYS CB C 32.860 . 1 28 6 6 LYS N N 122.722 0.012 1 29 7 7 GLY H H 8.479 0.002 1 30 7 7 GLY HA2 H 3.921 . 1 31 7 7 GLY C C 174.236 0.007 1 32 7 7 GLY CA C 45.312 0.031 1 33 7 7 GLY N N 109.975 0.007 1 34 8 8 LEU H H 8.121 0.002 1 35 8 8 LEU HA H 4.363 . 1 36 8 8 LEU C C 177.747 0.023 1 37 8 8 LEU CA C 55.232 0.042 1 38 8 8 LEU CB C 42.500 0.004 1 39 8 8 LEU N N 121.621 0.016 1 40 9 9 SER H H 8.389 0.003 1 41 9 9 SER HA H 4.394 . 1 42 9 9 SER CA C 58.522 . 1 43 9 9 SER CB C 63.739 . 1 44 9 9 SER N N 116.804 0.016 1 45 10 10 LYS H H 8.436 . 1 46 10 10 LYS HA H 4.291 . 1 47 10 10 LYS C C 176.556 . 1 48 10 10 LYS CA C 56.283 . 1 49 10 10 LYS N N 123.780 . 1 50 11 11 ALA H H 8.366 0.001 1 51 11 11 ALA HA H 4.239 . 1 52 11 11 ALA C C 177.981 0.002 1 53 11 11 ALA CA C 52.723 0.031 1 54 11 11 ALA CB C 19.196 . 1 55 11 11 ALA N N 125.410 0.018 1 56 12 12 LYS H H 8.411 0.001 1 57 12 12 LYS HA H 4.246 . 1 58 12 12 LYS C C 176.755 0.006 1 59 12 12 LYS CA C 56.585 0.062 1 60 12 12 LYS CB C 32.960 0.007 1 61 12 12 LYS N N 121.010 0.019 1 62 13 13 GLU H H 8.504 0.003 1 63 13 13 GLU HA H 4.234 . 1 64 13 13 GLU C C 177.100 0.008 1 65 13 13 GLU CB C 30.332 . 1 66 13 13 GLU N N 122.389 0.044 1 67 14 14 GLY H H 8.531 0.002 1 68 14 14 GLY HA2 H 3.936 . 1 69 14 14 GLY C C 174.077 0.001 1 70 14 14 GLY CA C 45.340 . 1 71 14 14 GLY N N 110.240 0.006 1 72 15 15 VAL H H 8.044 0.001 1 73 15 15 VAL HA H 4.069 . 1 74 15 15 VAL C C 176.564 0.001 1 75 15 15 VAL CA C 62.667 0.004 1 76 15 15 VAL CB C 32.704 . 1 77 15 15 VAL N N 120.299 0.016 1 78 16 16 VAL H H 8.368 0.003 1 79 16 16 VAL HA H 4.043 . 1 80 16 16 VAL C C 176.078 0.001 1 81 16 16 VAL CA C 62.479 0.005 1 82 16 16 VAL CB C 32.754 0.124 1 83 16 16 VAL N N 125.465 0.028 1 84 17 17 ALA H H 8.521 0.001 1 85 17 17 ALA HA H 4.243 . 1 86 17 17 ALA C C 177.765 0.0 1 87 17 17 ALA CA C 52.610 . 1 88 17 17 ALA CB C 19.093 . 1 89 17 17 ALA N N 128.598 0.015 1 90 18 18 ALA H H 8.386 0.001 1 91 18 18 ALA HA H 4.210 . 1 92 18 18 ALA C C 177.994 0.01 1 93 18 18 ALA CA C 52.766 . 1 94 18 18 ALA CB C 19.062 . 1 95 18 18 ALA N N 123.812 0.013 1 96 19 19 ALA H H 8.346 0.001 1 97 19 19 ALA HA H 4.243 . 1 98 19 19 ALA C C 178.279 0.001 1 99 19 19 ALA CA C 52.800 . 1 100 19 19 ALA CB C 19.041 . 1 101 19 19 ALA N N 123.224 0.018 1 102 20 20 GLU H H 8.396 0.002 1 103 20 20 GLU HA H 4.208 . 1 104 20 20 GLU C C 177.000 0.003 1 105 20 20 GLU CA C 56.865 . 1 106 20 20 GLU CB C 30.248 0.001 1 107 20 20 GLU N N 120.230 0.018 1 108 21 21 LYS H H 8.406 0.001 1 109 21 21 LYS HA H 4.308 . 1 110 21 21 LYS C C 177.226 0.005 1 111 21 21 LYS CA C 56.811 0.031 1 112 21 21 LYS CB C 32.873 0.056 1 113 21 21 LYS N N 122.439 0.016 1 114 22 22 THR H H 8.211 0.002 1 115 22 22 THR HA H 4.259 . 1 116 22 22 THR C C 174.760 0.0 1 117 22 22 THR CA C 62.431 0.008 1 118 22 22 THR CB C 69.849 0.047 1 119 22 22 THR N N 115.495 0.035 1 120 23 23 LYS H H 8.422 0.002 1 121 23 23 LYS HA H 4.274 . 1 122 23 23 LYS C C 176.789 0.003 1 123 23 23 LYS CA C 56.803 0.036 1 124 23 23 LYS CB C 32.922 0.064 1 125 23 23 LYS N N 123.932 0.033 1 126 24 24 GLN H H 8.501 0.002 1 127 24 24 GLN HA H 4.276 . 1 128 24 24 GLN C C 176.675 0.004 1 129 24 24 GLN CA C 56.161 0.103 1 130 24 24 GLN CB C 29.427 0.055 1 131 24 24 GLN N N 121.815 0.029 1 132 25 25 GLY H H 8.549 0.002 1 133 25 25 GLY HA2 H 3.927 . 2 134 25 25 GLY HA3 H 3.973 . 2 135 25 25 GLY C C 174.338 0.017 1 136 25 25 GLY CA C 45.334 0.033 1 137 25 25 GLY N N 110.655 0.038 1 138 26 26 VAL H H 8.084 0.002 1 139 26 26 VAL HA H 4.050 . 1 140 26 26 VAL C C 176.474 0.004 1 141 26 26 VAL CA C 62.695 0.012 1 142 26 26 VAL CB C 32.776 0.053 1 143 26 26 VAL N N 119.959 0.059 1 144 27 27 ALA H H 8.491 0.001 1 145 27 27 ALA HA H 4.266 . 1 146 27 27 ALA C C 178.234 0.0 1 147 27 27 ALA CA C 52.839 0.025 1 148 27 27 ALA CB C 19.031 0.011 1 149 27 27 ALA N N 127.491 0.017 1 150 28 28 GLU H H 8.470 0.002 1 151 28 28 GLU HA H 4.177 . 1 152 28 28 GLU C C 176.758 0.008 1 153 28 28 GLU CA C 56.942 0.016 1 154 28 28 GLU CB C 30.219 0.001 1 155 28 28 GLU N N 120.670 0.018 1 156 29 29 ALA H H 8.367 0.001 1 157 29 29 ALA HA H 4.241 . 1 158 29 29 ALA C C 177.831 0.006 1 159 29 29 ALA CA C 52.783 . 1 160 29 29 ALA CB C 19.033 . 1 161 29 29 ALA N N 125.022 0.01 1 162 30 30 ALA H H 8.303 0.001 1 163 30 30 ALA HA H 4.266 . 1 164 30 30 ALA C C 178.530 0.007 1 165 30 30 ALA CA C 52.825 . 1 166 30 30 ALA CB C 19.049 . 1 167 30 30 ALA N N 123.137 0.015 1 168 31 31 GLY H H 8.376 0.001 1 169 31 31 GLY HA2 H 3.901 . 2 170 31 31 GLY HA3 H 3.947 . 2 171 31 31 GLY C C 174.243 0.002 1 172 31 31 GLY CA C 45.359 0.005 1 173 31 31 GLY N N 107.858 0.03 1 174 32 32 LYS H H 8.174 0.005 1 175 32 32 LYS HA H 4.401 . 1 176 32 32 LYS C C 177.086 0.012 1 177 32 32 LYS CA C 56.310 0.02 1 178 32 32 LYS CB C 33.225 0.011 1 179 32 32 LYS N N 120.801 0.027 1 180 33 33 THR H H 8.306 0.005 1 181 33 33 THR HA H 4.324 . 1 182 33 33 THR C C 174.693 . 1 183 33 33 THR CA C 61.978 . 1 184 33 33 THR CB C 69.987 . 1 185 33 33 THR N N 115.816 0.056 1 186 34 34 LYS H H 8.549 0.001 1 187 34 34 LYS C C 176.569 . 1 188 34 34 LYS N N 124.019 0.004 1 189 35 35 GLU HA H 4.235 . 1 190 35 35 GLU C C 176.989 . 1 191 35 35 GLU CA C 56.921 . 1 192 35 35 GLU CB C 30.226 . 1 193 36 36 GLY H H 8.511 0.003 1 194 36 36 GLY HA2 H 3.919 . 2 195 36 36 GLY HA3 H 3.944 . 2 196 36 36 GLY C C 174.051 0.011 1 197 36 36 GLY CA C 45.320 . 1 198 36 36 GLY N N 110.100 0.018 1 199 37 37 VAL H H 7.976 0.001 1 200 37 37 VAL HA H 4.043 . 1 201 37 37 VAL C C 175.990 0.001 1 202 37 37 VAL CA C 62.390 0.015 1 203 37 37 VAL CB C 32.752 0.038 1 204 37 37 VAL N N 119.704 0.025 1 205 38 38 LEU H H 8.356 0.001 1 206 38 38 LEU HA H 4.323 . 1 207 38 38 LEU C C 176.709 0.006 1 208 38 38 LEU CA C 55.101 0.096 1 209 38 38 LEU CB C 42.458 0.019 1 210 38 38 LEU N N 126.007 0.018 1 211 39 39 TYR H H 8.346 0.002 1 212 39 39 TYR HA H 4.558 . 1 213 39 39 TYR C C 175.621 0.001 1 214 39 39 TYR CA C 57.972 0.006 1 215 39 39 TYR CB C 38.822 0.001 1 216 39 39 TYR N N 122.661 0.02 1 217 40 40 VAL H H 8.150 0.002 1 218 40 40 VAL HA H 4.037 . 1 219 40 40 VAL C C 176.172 0.002 1 220 40 40 VAL CA C 62.246 0.039 1 221 40 40 VAL CB C 32.874 0.014 1 222 40 40 VAL N N 123.600 0.021 1 223 41 41 GLY H H 8.099 0.002 1 224 41 41 GLY HA2 H 3.914 . 1 225 41 41 GLY C C 173.983 0.003 1 226 41 41 GLY CA C 45.233 0.021 1 227 41 41 GLY N N 112.292 0.02 1 228 42 42 SER H H 8.333 0.004 1 229 42 42 SER HA H 4.429 . 1 230 42 42 SER C C 174.810 . 1 231 42 42 SER CA C 58.510 . 1 232 42 42 SER CB C 63.918 . 1 233 42 42 SER N N 115.705 0.03 1 234 43 43 LYS H H 8.554 0.004 1 235 43 43 LYS HA H 4.405 . 1 236 43 43 LYS C C 176.925 . 1 237 43 43 LYS CA C 56.516 . 1 238 43 43 LYS CB C 33.095 . 1 239 43 43 LYS N N 123.554 0.018 1 240 44 44 THR H H 8.257 0.002 1 241 44 44 THR HA H 4.299 . 1 242 44 44 THR C C 174.664 0.019 1 243 44 44 THR CA C 61.995 0.015 1 244 44 44 THR CB C 70.072 0.08 1 245 44 44 THR N N 115.658 0.024 1 246 45 45 LYS H H 8.511 0.002 1 247 45 45 LYS CA C 56.564 . 1 248 45 45 LYS CB C 32.913 . 1 249 45 45 LYS N N 123.945 0.062 1 250 46 46 GLU HA H 4.214 . 1 251 46 46 GLU C C 177.033 . 1 252 47 47 GLY H H 8.489 0.001 1 253 47 47 GLY HA2 H 3.922 . 1 254 47 47 GLY C C 173.880 0.004 1 255 47 47 GLY CA C 44.741 . 1 256 47 47 GLY N N 110.146 0.006 1 257 48 48 VAL H H 7.979 0.003 1 258 48 48 VAL HA H 4.061 . 1 259 48 48 VAL C C 176.044 0.002 1 260 48 48 VAL CA C 62.339 . 1 261 48 48 VAL CB C 32.854 . 1 262 48 48 VAL N N 120.177 0.116 1 263 49 49 VAL H H 8.380 0.003 1 264 49 49 VAL HA H 4.056 . 1 265 49 49 VAL C C 175.897 0.002 1 266 49 49 VAL CA C 62.240 0.039 1 267 49 49 VAL CB C 32.802 0.096 1 268 49 49 VAL N N 125.402 0.028 1 269 50 50 HIS H H 8.555 0.002 1 270 50 50 HIS HA H 4.601 . 1 271 50 50 HIS C C 175.935 0.005 1 272 50 50 HIS CA C 56.459 . 1 273 50 50 HIS CB C 30.379 0.749 1 274 50 50 HIS N N 125.056 0.026 1 275 51 51 GLY H H 8.489 0.035 1 276 51 51 GLY HA2 H 3.910 . 2 277 51 51 GLY HA3 H 3.966 . 2 278 51 51 GLY C C 173.834 . 1 279 51 51 GLY CA C 45.217 0.058 1 280 51 51 GLY N N 110.753 0.089 1 281 52 52 VAL H H 8.098 0.004 1 282 52 52 VAL HA H 4.115 . 1 283 52 52 VAL C C 175.996 0.001 1 284 52 52 VAL CA C 62.135 0.011 1 285 52 52 VAL CB C 32.940 0.0 1 286 52 52 VAL N N 119.709 0.039 1 287 53 53 ALA H H 8.563 0.001 1 288 53 53 ALA HA H 4.383 . 1 289 53 53 ALA C C 177.901 0.005 1 290 53 53 ALA CA C 52.472 0.01 1 291 53 53 ALA CB C 19.279 0.005 1 292 53 53 ALA N N 128.345 0.017 1 293 54 54 THR H H 8.300 0.001 1 294 54 54 THR HA H 4.297 . 1 295 54 54 THR C C 174.581 0.004 1 296 54 54 THR CA C 61.956 . 1 297 54 54 THR CB C 70.010 0.0 1 298 54 54 THR N N 115.068 0.016 1 299 55 55 VAL H H 8.320 0.001 1 300 55 55 VAL HA H 4.072 . 1 301 55 55 VAL C C 175.920 0.005 1 302 55 55 VAL CA C 62.338 0.013 1 303 55 55 VAL CB C 32.846 0.01 1 304 55 55 VAL N N 123.326 0.01 1 305 56 56 ALA H H 8.497 0.002 1 306 56 56 ALA HA H 4.270 . 1 307 56 56 ALA C C 177.848 0.008 1 308 56 56 ALA CA C 52.565 0.022 1 309 56 56 ALA CB C 19.235 0.006 1 310 56 56 ALA N N 128.303 0.023 1 311 57 57 GLU H H 8.448 0.001 1 312 57 57 GLU HA H 4.199 . 1 313 57 57 GLU C C 176.766 0.006 1 314 57 57 GLU CA C 56.666 . 1 315 57 57 GLU CB C 30.393 0.034 1 316 57 57 GLU N N 121.042 0.018 1 317 58 58 LYS H H 8.508 0.001 1 318 58 58 LYS HA H 4.338 . 1 319 58 58 LYS C C 177.033 0.002 1 320 58 58 LYS CA C 56.547 0.033 1 321 58 58 LYS CB C 32.999 0.016 1 322 58 58 LYS N N 122.997 0.018 1 323 59 59 THR H H 8.291 0.001 1 324 59 59 THR HA H 4.263 . 1 325 59 59 THR C C 174.675 0.005 1 326 59 59 THR CA C 62.230 0.007 1 327 59 59 THR CB C 69.828 0.005 1 328 59 59 THR N N 116.189 0.023 1 329 60 60 LYS H H 8.464 0.001 1 330 60 60 LYS HA H 4.269 . 1 331 60 60 LYS C C 176.753 0.003 1 332 60 60 LYS CA C 56.682 . 1 333 60 60 LYS CB C 32.961 0.011 1 334 60 60 LYS N N 123.869 0.027 1 335 61 61 GLU H H 8.506 0.003 1 336 61 61 GLU HA H 4.212 . 1 337 61 61 GLU C C 176.491 0.007 1 338 61 61 GLU CA C 56.793 . 1 339 61 61 GLU CB C 30.252 . 1 340 61 61 GLU N N 122.288 0.031 1 341 62 62 GLN H H 8.498 0.005 1 342 62 62 GLN HA H 4.327 . 1 343 62 62 GLN C C 176.013 0.004 1 344 62 62 GLN CA C 55.815 0.02 1 345 62 62 GLN CB C 29.539 0.021 1 346 62 62 GLN N N 122.003 0.122 1 347 63 63 VAL H H 8.363 0.002 1 348 63 63 VAL HA H 4.170 . 1 349 63 63 VAL C C 176.413 0.002 1 350 63 63 VAL CA C 62.411 0.058 1 351 63 63 VAL CB C 32.824 0.002 1 352 63 63 VAL N N 122.149 0.018 1 353 64 64 THR H H 8.377 0.001 1 354 64 64 THR HA H 4.349 . 1 355 64 64 THR C C 174.102 0.01 1 356 64 64 THR CA C 61.879 . 1 357 64 64 THR CB C 69.952 . 1 358 64 64 THR N N 118.328 0.029 1 359 65 65 ASN H H 8.592 0.003 1 360 65 65 ASN HA H 4.756 . 1 361 65 65 ASN C C 175.306 . 1 362 65 65 ASN CA C 53.162 0.026 1 363 65 65 ASN CB C 38.925 0.004 1 364 65 65 ASN N N 121.959 0.026 1 365 66 66 VAL H H 8.315 0.001 1 366 66 66 VAL HA H 4.101 . 1 367 66 66 VAL C C 176.933 0.002 1 368 66 66 VAL CA C 62.721 0.01 1 369 66 66 VAL CB C 32.488 0.024 1 370 66 66 VAL N N 120.885 0.025 1 371 67 67 GLY H H 8.628 0.001 1 372 67 67 GLY HA2 H 3.938 . 2 373 67 67 GLY HA3 H 3.967 . 2 374 67 67 GLY C C 174.699 0.01 1 375 67 67 GLY CA C 45.371 . 1 376 67 67 GLY N N 112.773 0.029 1 377 68 68 GLY H H 8.296 0.002 1 378 68 68 GLY HA2 H 3.929 . 1 379 68 68 GLY C C 173.760 0.015 1 380 68 68 GLY CA C 45.075 0.026 1 381 68 68 GLY N N 108.926 0.027 1 382 69 69 ALA H H 8.232 0.001 1 383 69 69 ALA HA H 4.329 . 1 384 69 69 ALA C C 177.724 0.004 1 385 69 69 ALA CA C 52.342 0.003 1 386 69 69 ALA CB C 19.336 0.017 1 387 69 69 ALA N N 123.833 0.032 1 388 70 70 VAL H H 8.293 0.001 1 389 70 70 VAL HA H 4.073 . 1 390 70 70 VAL C C 176.401 0.002 1 391 70 70 VAL CA C 62.469 . 1 392 70 70 VAL CB C 32.727 0.009 1 393 70 70 VAL N N 120.680 0.027 1 394 71 71 VAL H H 8.473 0.0 1 395 71 71 VAL HA H 4.201 . 1 396 71 71 VAL C C 176.344 0.006 1 397 71 71 VAL CA C 62.233 . 1 398 71 71 VAL CB C 32.817 . 1 399 71 71 VAL N N 125.685 0.017 1 400 72 72 THR H H 8.386 0.003 1 401 72 72 THR HA H 4.346 . 1 402 72 72 THR C C 174.955 0.005 1 403 72 72 THR CA C 61.983 0.013 1 404 72 72 THR CB C 69.950 0.043 1 405 72 72 THR N N 118.930 0.065 1 406 73 73 GLY H H 8.508 0.001 1 407 73 73 GLY HA2 H 3.973 . 1 408 73 73 GLY C C 174.055 0.016 1 409 73 73 GLY CA C 45.274 0.003 1 410 73 73 GLY N N 111.486 0.023 1 411 74 74 VAL H H 8.155 0.001 1 412 74 74 VAL HA H 4.167 . 1 413 74 74 VAL C C 176.624 0.003 1 414 74 74 VAL CA C 62.391 . 1 415 74 74 VAL CB C 32.880 . 1 416 74 74 VAL N N 119.666 0.015 1 417 75 75 THR H H 8.377 0.001 1 418 75 75 THR HA H 4.293 . 1 419 75 75 THR C C 174.129 0.008 1 420 75 75 THR CA C 62.063 0.045 1 421 75 75 THR CB C 69.803 0.026 1 422 75 75 THR N N 119.226 0.047 1 423 76 76 ALA H H 8.448 0.0 1 424 76 76 ALA HA H 4.324 . 1 425 76 76 ALA C C 177.620 0.006 1 426 76 76 ALA CA C 52.446 0.007 1 427 76 76 ALA CB C 19.285 0.002 1 428 76 76 ALA N N 127.627 0.072 1 429 77 77 VAL H H 8.226 0.001 1 430 77 77 VAL HA H 4.026 . 1 431 77 77 VAL C C 176.073 0.006 1 432 77 77 VAL CA C 62.261 0.005 1 433 77 77 VAL CB C 32.848 0.002 1 434 77 77 VAL N N 120.311 0.019 1 435 78 78 ALA H H 8.484 0.002 1 436 78 78 ALA HA H 4.276 . 1 437 78 78 ALA C C 177.695 0.005 1 438 78 78 ALA CA C 52.640 0.073 1 439 78 78 ALA CB C 19.118 0.058 1 440 78 78 ALA N N 128.363 0.016 1 441 79 79 GLN H H 8.470 0.002 1 442 79 79 GLN HA H 4.267 . 1 443 79 79 GLN C C 175.998 0.003 1 444 79 79 GLN CA C 55.766 0.038 1 445 79 79 GLN CB C 29.654 0.01 1 446 79 79 GLN N N 120.507 0.031 1 447 80 80 LYS H H 8.510 0.001 1 448 80 80 LYS HA H 4.352 . 1 449 80 80 LYS C C 176.748 0.002 1 450 80 80 LYS CA C 56.454 0.088 1 451 80 80 LYS CB C 33.189 0.066 1 452 80 80 LYS N N 123.480 0.052 1 453 81 81 THR H H 8.368 0.001 1 454 81 81 THR HA H 4.328 . 1 455 81 81 THR C C 174.487 0.007 1 456 81 81 THR CA C 61.972 . 1 457 81 81 THR CB C 69.959 0.008 1 458 81 81 THR N N 117.143 0.025 1 459 82 82 VAL H H 8.383 0.001 1 460 82 82 VAL HA H 4.100 . 1 461 82 82 VAL C C 176.204 0.006 1 462 82 82 VAL CA C 62.319 0.057 1 463 82 82 VAL CB C 32.833 0.005 1 464 82 82 VAL N N 123.274 0.008 1 465 83 83 GLU H H 8.647 0.001 1 466 83 83 GLU HA H 4.252 . 1 467 83 83 GLU C C 177.083 0.001 1 468 83 83 GLU CA C 56.870 0.014 1 469 83 83 GLU CB C 30.261 0.003 1 470 83 83 GLU N N 125.511 0.02 1 471 84 84 GLY H H 8.591 0.001 1 472 84 84 GLY HA2 H 3.926 . 2 473 84 84 GLY HA3 H 3.950 . 2 474 84 84 GLY C C 174.204 0.01 1 475 84 84 GLY CA C 45.302 0.01 1 476 84 84 GLY N N 110.857 0.023 1 477 85 85 ALA H H 8.330 0.001 1 478 85 85 ALA HA H 4.294 . 1 479 85 85 ALA C C 178.559 0.006 1 480 85 85 ALA CA C 52.909 0.025 1 481 85 85 ALA CB C 19.183 0.014 1 482 85 85 ALA N N 124.031 0.023 1 483 86 86 GLY H H 8.567 0.001 1 484 86 86 GLY HA2 H 3.949 . 1 485 86 86 GLY C C 174.352 0.005 1 486 86 86 GLY CA C 45.315 0.003 1 487 86 86 GLY N N 108.289 0.022 1 488 87 87 SER H H 8.215 0.002 1 489 87 87 SER HA H 4.447 . 1 490 87 87 SER C C 174.758 . 1 491 87 87 SER CA C 58.457 0.0 1 492 87 87 SER CB C 63.882 0.003 1 493 87 87 SER N N 115.803 0.017 1 494 88 88 ILE H H 8.265 0.001 1 495 88 88 ILE HA H 4.147 . 1 496 88 88 ILE C C 176.341 0.009 1 497 88 88 ILE CA C 61.364 0.033 1 498 88 88 ILE CB C 38.627 0.05 1 499 88 88 ILE N N 122.923 0.013 1 500 89 89 ALA H H 8.423 0.001 1 501 89 89 ALA HA H 4.230 . 1 502 89 89 ALA C C 177.624 0.002 1 503 89 89 ALA CA C 52.634 . 1 504 89 89 ALA CB C 19.052 . 1 505 89 89 ALA N N 128.232 0.016 1 506 90 90 ALA H H 8.286 0.001 1 507 90 90 ALA HA H 4.231 . 1 508 90 90 ALA C C 177.790 0.008 1 509 90 90 ALA CA C 52.496 0.01 1 510 90 90 ALA CB C 19.143 . 1 511 90 90 ALA N N 123.484 0.02 1 512 91 91 ALA H H 8.365 0.002 1 513 91 91 ALA HA H 4.334 . 1 514 91 91 ALA C C 178.198 0.0 1 515 91 91 ALA CA C 52.703 0.093 1 516 91 91 ALA CB C 19.088 0.023 1 517 91 91 ALA N N 123.594 0.027 1 518 92 92 THR H H 8.172 0.001 1 519 92 92 THR HA H 4.282 . 1 520 92 92 THR C C 175.203 0.004 1 521 92 92 THR CA C 62.200 0.075 1 522 92 92 THR CB C 69.904 0.004 1 523 92 92 THR N N 112.825 0.013 1 524 93 93 GLY H H 8.376 0.001 1 525 93 93 GLY HA2 H 3.892 . 1 526 93 93 GLY C C 173.653 . 1 527 93 93 GLY CA C 45.209 0.033 1 528 93 93 GLY N N 110.830 0.038 1 529 94 94 PHE H H 8.153 0.001 1 530 94 94 PHE HA H 4.590 . 1 531 94 94 PHE C C 175.529 0.005 1 532 94 94 PHE CA C 57.879 0.017 1 533 94 94 PHE CB C 39.710 0.012 1 534 94 94 PHE N N 120.449 0.028 1 535 95 95 VAL H H 8.123 0.001 1 536 95 95 VAL HA H 3.986 . 1 537 95 95 VAL C C 175.436 0.004 1 538 95 95 VAL CA C 62.042 0.001 1 539 95 95 VAL CB C 33.100 0.013 1 540 95 95 VAL N N 124.048 0.014 1 541 96 96 LYS H H 8.467 0.001 1 542 96 96 LYS HA H 4.199 . 1 543 96 96 LYS C C 176.532 0.008 1 544 96 96 LYS CA C 56.466 . 1 545 96 96 LYS N N 126.612 0.019 1 546 97 97 LYS H H 8.545 0.001 1 547 97 97 LYS HA H 4.269 . 1 548 97 97 LYS C C 176.421 0.001 1 549 97 97 LYS CA C 56.573 0.018 1 550 97 97 LYS CB C 33.215 0.086 1 551 97 97 LYS N N 123.922 0.037 1 552 98 98 ASP H H 8.473 0.001 1 553 98 98 ASP HA H 4.542 . 1 554 98 98 ASP C C 176.257 0.002 1 555 98 98 ASP CA C 54.490 0.011 1 556 98 98 ASP CB C 41.072 0.008 1 557 98 98 ASP N N 121.365 0.019 1 558 99 99 GLN H H 8.414 0.001 1 559 99 99 GLN HA H 4.297 . 1 560 99 99 GLN C C 176.081 0.006 1 561 99 99 GLN CA C 55.838 . 1 562 99 99 GLN CB C 29.407 0.016 1 563 99 99 GLN N N 120.323 0.025 1 564 100 100 LEU H H 8.370 0.001 1 565 100 100 LEU HA H 4.316 . 1 566 100 100 LEU C C 178.059 0.001 1 567 100 100 LEU CA C 55.432 0.038 1 568 100 100 LEU CB C 42.234 0.004 1 569 100 100 LEU N N 122.980 0.017 1 570 101 101 GLY H H 8.551 0.001 1 571 101 101 GLY HA2 H 3.899 . 2 572 101 101 GLY HA3 H 3.938 . 2 573 101 101 GLY C C 174.126 0.005 1 574 101 101 GLY CA C 45.325 0.003 1 575 101 101 GLY N N 109.916 0.033 1 576 102 102 LYS H H 8.277 0.001 1 577 102 102 LYS HA H 4.309 . 1 578 102 102 LYS C C 176.518 0.004 1 579 102 102 LYS CA C 56.329 0.013 1 580 102 102 LYS CB C 33.148 0.019 1 581 102 102 LYS N N 120.867 0.011 1 582 103 103 ASN H H 8.691 0.002 1 583 103 103 ASN HA H 4.679 . 1 584 103 103 ASN C C 175.350 0.004 1 585 103 103 ASN CA C 53.355 . 1 586 103 103 ASN CB C 38.764 . 1 587 103 103 ASN N N 120.101 0.029 1 588 104 104 GLU H H 8.544 0.001 1 589 104 104 GLU HA H 4.270 . 1 590 104 104 GLU C C 176.629 . 1 591 104 104 GLU CA C 56.721 . 1 592 104 104 GLU CB C 30.253 . 1 593 104 104 GLU N N 121.510 0.016 1 594 105 105 GLU H H 8.536 0.001 1 595 105 105 GLU HA H 4.236 . 1 596 105 105 GLU C C 177.090 . 1 597 105 105 GLU CA C 56.954 . 1 598 105 105 GLU CB C 30.215 . 1 599 105 105 GLU N N 122.024 0.017 1 600 106 106 GLY H H 8.502 0.002 1 601 106 106 GLY HA2 H 3.910 . 1 602 106 106 GLY C C 173.465 0.004 1 603 106 106 GLY CA C 45.033 0.004 1 604 106 106 GLY N N 110.319 0.051 1 605 107 107 ALA H H 8.193 0.001 1 606 107 107 ALA C C 175.622 . 1 607 107 107 ALA CA C 50.537 . 1 608 107 107 ALA CB C 18.124 . 1 609 107 107 ALA N N 125.042 0.016 1 610 108 108 PRO HA H 4.412 . 1 611 108 108 PRO C C 177.091 . 1 612 108 108 PRO CA C 63.103 . 1 613 108 108 PRO CB C 32.039 . 1 614 109 109 GLN H H 8.667 0.001 1 615 109 109 GLN HA H 4.284 . 1 616 109 109 GLN C C 176.033 0.003 1 617 109 109 GLN CA C 55.718 0.006 1 618 109 109 GLN CB C 29.643 0.018 1 619 109 109 GLN N N 121.357 0.013 1 620 110 110 GLU H H 8.602 0.001 1 621 110 110 GLU HA H 4.279 . 1 622 110 110 GLU C C 176.901 0.001 1 623 110 110 GLU CA C 56.715 0.017 1 624 110 110 GLU CB C 30.502 0.024 1 625 110 110 GLU N N 122.735 0.015 1 626 111 111 GLY H H 8.556 0.001 1 627 111 111 GLY HA2 H 3.922 . 1 628 111 111 GLY C C 173.807 0.017 1 629 111 111 GLY CA C 45.279 0.013 1 630 111 111 GLY N N 110.419 0.028 1 631 112 112 ILE H H 8.073 0.001 1 632 112 112 ILE HA H 4.150 . 1 633 112 112 ILE C C 176.324 0.0 1 634 112 112 ILE CA C 60.977 0.009 1 635 112 112 ILE CB C 38.647 0.018 1 636 112 112 ILE N N 120.299 0.02 1 637 113 113 LEU H H 8.486 0.001 1 638 113 113 LEU HA H 4.375 . 1 639 113 113 LEU C C 177.206 0.001 1 640 113 113 LEU CA C 55.036 0.03 1 641 113 113 LEU CB C 42.393 0.024 1 642 113 113 LEU N N 127.249 0.022 1 643 114 114 GLU H H 8.497 0.001 1 644 114 114 GLU HA H 4.232 . 1 645 114 114 GLU C C 175.923 0.007 1 646 114 114 GLU CA C 56.508 . 1 647 114 114 GLU CB C 30.662 . 1 648 114 114 GLU N N 122.450 0.024 1 649 115 115 ASP H H 8.432 0.001 1 650 115 115 ASP HA H 4.547 . 1 651 115 115 ASP C C 175.838 0.001 1 652 115 115 ASP CA C 54.266 0.027 1 653 115 115 ASP CB C 41.125 0.016 1 654 115 115 ASP N N 121.591 0.016 1 655 116 116 MET H H 8.333 0.005 1 656 116 116 MET C C 174.147 . 1 657 116 116 MET CA C 53.264 . 1 658 116 116 MET CB C 32.392 . 1 659 116 116 MET N N 122.163 0.021 1 660 117 117 PRO HA H 4.439 . 1 661 117 117 PRO C C 176.754 . 1 662 117 117 PRO CA C 62.895 . 1 663 117 117 PRO CB C 32.223 . 1 664 118 118 VAL H H 8.384 0.002 1 665 118 118 VAL HA H 4.043 . 1 666 118 118 VAL C C 175.817 0.002 1 667 118 118 VAL CA C 61.961 0.015 1 668 118 118 VAL CB C 33.075 0.015 1 669 118 118 VAL N N 121.052 0.027 1 670 119 119 ASP H H 8.603 0.001 1 671 119 119 ASP C C 174.763 . 1 672 119 119 ASP CA C 52.145 . 1 673 119 119 ASP CB C 41.099 . 1 674 119 119 ASP N N 126.216 0.018 1 675 120 120 PRO HA H 4.302 . 1 676 120 120 PRO C C 176.951 . 1 677 120 120 PRO CA C 63.554 . 1 678 120 120 PRO CB C 32.231 . 1 679 121 121 ASP H H 8.444 0.001 1 680 121 121 ASP HA H 4.581 . 1 681 121 121 ASP C C 176.208 0.009 1 682 121 121 ASP CA C 54.607 0.01 1 683 121 121 ASP CB C 40.916 0.008 1 684 121 121 ASP N N 119.399 0.016 1 685 122 122 ASN H H 8.174 0.002 1 686 122 122 ASN HA H 4.661 . 1 687 122 122 ASN C C 175.448 0.008 1 688 122 122 ASN CA C 53.508 0.001 1 689 122 122 ASN CB C 39.316 0.041 1 690 122 122 ASN N N 119.243 0.014 1 691 123 123 GLU H H 8.453 0.001 1 692 123 123 GLU HA H 4.187 . 1 693 123 123 GLU C C 176.124 0.003 1 694 123 123 GLU CA C 56.886 0.028 1 695 123 123 GLU CB C 30.091 0.006 1 696 123 123 GLU N N 121.941 0.024 1 697 124 124 ALA H H 8.301 0.001 1 698 124 124 ALA HA H 4.267 . 1 699 124 124 ALA C C 177.249 0.004 1 700 124 124 ALA CA C 52.347 0.0 1 701 124 124 ALA CB C 19.134 0.009 1 702 124 124 ALA N N 124.559 0.011 1 703 125 125 TYR H H 8.105 0.001 1 704 125 125 TYR HA H 4.495 . 1 705 125 125 TYR C C 175.371 0.007 1 706 125 125 TYR CA C 57.868 0.003 1 707 125 125 TYR CB C 39.006 0.001 1 708 125 125 TYR N N 120.219 0.022 1 709 126 126 GLU H H 8.195 0.001 1 710 126 126 GLU HA H 4.225 . 1 711 126 126 GLU C C 175.434 0.003 1 712 126 126 GLU CA C 55.637 0.017 1 713 126 126 GLU CB C 30.802 0.03 1 714 126 126 GLU N N 124.104 0.013 1 715 127 127 MET H H 8.495 0.001 1 716 127 127 MET C C 174.318 . 1 717 127 127 MET CA C 53.328 . 1 718 127 127 MET CB C 32.291 . 1 719 127 127 MET N N 124.111 0.024 1 720 128 128 PRO HA H 4.422 . 1 721 128 128 PRO C C 176.923 . 1 722 128 128 PRO CA C 63.110 . 1 723 128 128 PRO CB C 32.219 . 1 724 129 129 SER H H 8.567 0.001 1 725 129 129 SER HA H 4.396 . 1 726 129 129 SER C C 174.839 0.001 1 727 129 129 SER CA C 58.329 0.013 1 728 129 129 SER CB C 63.903 0.052 1 729 129 129 SER N N 116.958 0.017 1 730 130 130 GLU H H 8.653 0.001 1 731 130 130 GLU HA H 4.280 . 1 732 130 130 GLU C C 176.570 0.008 1 733 130 130 GLU CA C 56.549 . 1 734 130 130 GLU CB C 30.322 . 1 735 130 130 GLU N N 123.335 0.021 1 736 131 131 GLU H H 8.520 0.005 1 737 131 131 GLU HA H 4.209 . 1 738 131 131 GLU C C 177.005 0.01 1 739 131 131 GLU N N 122.106 0.012 1 740 132 132 GLY H H 8.487 0.007 1 741 132 132 GLY HA2 H 3.887 . 1 742 132 132 GLY C C 173.869 0.007 1 743 132 132 GLY CA C 45.130 . 1 744 132 132 GLY N N 110.133 0.018 1 745 133 133 TYR H H 8.132 0.004 1 746 133 133 TYR HA H 4.483 . 1 747 133 133 TYR C C 175.788 0.007 1 748 133 133 TYR CA C 58.224 0.005 1 749 133 133 TYR CB C 38.759 0.017 1 750 133 133 TYR N N 120.421 0.014 1 751 134 134 GLN H H 8.286 0.002 1 752 134 134 GLN HA H 4.227 . 1 753 134 134 GLN C C 174.865 0.007 1 754 134 134 GLN CA C 55.424 0.007 1 755 134 134 GLN CB C 29.831 0.007 1 756 134 134 GLN N N 122.913 0.038 1 757 135 135 ASP H H 8.299 0.001 1 758 135 135 ASP HA H 4.507 . 1 759 135 135 ASP C C 175.572 0.005 1 760 135 135 ASP CA C 54.279 0.02 1 761 135 135 ASP CB C 41.180 0.024 1 762 135 135 ASP N N 121.804 0.024 1 763 136 136 TYR H H 8.109 0.002 1 764 136 136 TYR HA H 4.535 . 1 765 136 136 TYR C C 175.132 0.001 1 766 136 136 TYR CA C 57.636 0.002 1 767 136 136 TYR CB C 39.140 0.008 1 768 136 136 TYR N N 120.595 0.039 1 769 137 137 GLU H H 8.322 0.001 1 770 137 137 GLU C C 173.723 . 1 771 137 137 GLU CA C 53.693 . 1 772 137 137 GLU CB C 30.277 . 1 773 137 137 GLU N N 125.587 0.018 1 774 138 138 PRO HA H 4.328 . 1 775 138 138 PRO C C 176.911 . 1 776 138 138 PRO CA C 62.918 . 1 777 138 138 PRO CB C 32.250 . 1 778 139 139 GLU H H 8.593 0.001 1 779 139 139 GLU HA H 4.190 . 1 780 139 139 GLU C C 175.469 0.006 1 781 139 139 GLU CA C 56.606 0.003 1 782 139 139 GLU CB C 30.310 0.005 1 783 139 139 GLU N N 121.723 0.022 1 784 140 140 ALA H H 8.076 0.0 1 785 140 140 ALA C C 176.649 . 1 786 140 140 ALA CA C 53.875 . 1 787 140 140 ALA CB C 20.144 . 1 788 140 140 ALA N N 131.076 0.017 1 stop_ save_