data_25228 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for alpha-synuclein (H50Q) ; _BMRB_accession_number 25228 _BMRB_flat_file_name bmr25228.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" 275 "13C chemical shifts" 399 "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 25227 'aSyn WT 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 H50Q monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label H50Q $H50Q 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_H50Q _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H50Q _Molecular_mass 14442.0329 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVQGVATVAEKTK 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 GLN 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 99.29 99.29 1.80e-88 BMRB 16302 alpha-synuclein 100.00 140 99.29 99.29 1.80e-88 BMRB 16342 human_a-synuclein 100.00 140 99.29 99.29 1.80e-88 BMRB 16543 "monomer alpha-synuclein" 100.00 140 99.29 99.29 1.80e-88 BMRB 16546 A30P_alpha-synuclein 100.00 140 98.57 98.57 1.47e-87 BMRB 16547 E46K_alpha-synuclein 100.00 140 98.57 99.29 8.87e-88 BMRB 16548 A53T_alpha-synuclein 100.00 140 98.57 98.57 7.69e-88 BMRB 16904 alpha-synuclein 100.00 140 99.29 99.29 1.80e-88 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 98.57 98.57 3.29e-87 BMRB 17214 A30P_alpha-synuclein 100.00 140 98.57 98.57 1.47e-87 BMRB 17498 alpha-synuclein 100.00 140 99.29 99.29 1.80e-88 BMRB 17648 A30P_alpha-synuclein 100.00 140 97.86 97.86 2.59e-86 BMRB 17649 A53T_alpha-synuclein_fibrils 100.00 140 97.86 97.86 1.43e-86 BMRB 17654 E46K_alpha-synuclein_fibrils 100.00 140 97.86 98.57 1.37e-86 BMRB 17665 aSyn 100.00 150 99.29 99.29 1.00e-87 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 98.57 98.57 3.29e-87 BMRB 18207 A53T_alpha-synuclein_fibrils 100.00 140 97.86 97.86 1.43e-86 BMRB 18208 E46K_alpha-synuclein_fibrils 100.00 140 97.86 98.57 1.37e-86 BMRB 18243 alpha-synuclein_fibrils 100.00 140 98.57 98.57 3.29e-87 BMRB 18857 alpha_synuclein 100.00 140 99.29 99.29 1.80e-88 BMRB 18860 a-synuclein 100.00 140 99.29 99.29 1.80e-88 BMRB 19257 Alpha-synuclein 100.00 140 99.29 99.29 1.80e-88 BMRB 19337 aSyn 100.00 140 99.29 99.29 1.80e-88 BMRB 19338 aSyn_A53T 100.00 140 98.57 98.57 7.69e-88 BMRB 19344 aSyn_S87N 100.00 140 98.57 99.29 6.39e-88 BMRB 19345 aSyn_A53T&S87N 100.00 140 97.86 98.57 2.82e-87 BMRB 19350 acet_aSyn 100.00 140 99.29 99.29 1.80e-88 BMRB 19351 acet_aSyn_A53T 100.00 140 98.57 98.57 7.69e-88 BMRB 25227 aSyn-WT 100.00 140 99.29 99.29 1.80e-88 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 99.29 99.29 1.80e-88 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 99.29 99.29 1.80e-88 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 99.29 99.29 1.80e-88 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 97.86 97.86 8.49e-87 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 GB AAH13293 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 GB AAI08276 "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 99.29 99.29 1.80e-88 REF NP_001032222 "alpha-synuclein [Sus scrofa]" 100.00 140 97.14 97.14 3.18e-85 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 98.57 98.57 3.59e-87 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 99.29 99.29 1.80e-88 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 99.29 99.29 1.80e-88 SP P61139 "RecName: Full=Alpha-synuclein" 100.00 140 98.57 99.29 4.92e-88 SP P61140 "RecName: Full=Alpha-synuclein" 100.00 140 99.29 99.29 1.80e-88 SP P61142 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 99.29 6.82e-88 SP P61143 "RecName: Full=Alpha-synuclein" 100.00 140 97.86 99.29 6.82e-88 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 _Details $H50Q Human 9606 Eukaryota Metazoa Homo sapiens SNCA 'H50Q variant' 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 $H50Q '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 $H50Q 0.7 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_HA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CO)NH' _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-HNCOCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCOCACB' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_BEST-HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-HNCO' _Sample_label $sample_1 save_ save_3D_BEST-iHNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D BEST-iHNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC/HMQC_7 _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 HA(CO)NH' '3D BEST-HNCACB' '3D BEST-HNCOCACB' '3D HNHA' '3D BEST-HNCO' '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 H50Q _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 4.678 . 1 2 2 2 ASP C C 175.903 . 1 3 2 2 ASP CA C 54.248 0.017 1 4 2 2 ASP CB C 41.548 0.001 1 5 3 3 VAL H H 8.322 0.001 1 6 3 3 VAL HA H 4.000 . 1 7 3 3 VAL C C 175.967 0.002 1 8 3 3 VAL CA C 62.622 0.016 1 9 3 3 VAL CB C 32.664 0.009 1 10 3 3 VAL N N 120.590 0.019 1 11 4 4 PHE H H 8.424 0.001 1 12 4 4 PHE HA H 4.582 . 1 13 4 4 PHE C C 175.884 0.0 1 14 4 4 PHE CA C 58.029 0.005 1 15 4 4 PHE CB C 39.379 0.02 1 16 4 4 PHE N N 123.761 0.018 1 17 5 5 MET H H 8.279 0.001 1 18 5 5 MET HA H 4.372 . 1 19 5 5 MET C C 175.990 0.0 1 20 5 5 MET CA C 55.360 0.023 1 21 5 5 MET CB C 32.705 0.008 1 22 5 5 MET N N 122.515 0.014 1 23 6 6 LYS H H 8.341 0.001 1 24 6 6 LYS HA H 4.179 . 1 25 6 6 LYS C C 177.218 0.002 1 26 6 6 LYS CA C 57.040 . 1 27 6 6 LYS CB C 32.856 0.016 1 28 6 6 LYS N N 122.793 0.009 1 29 7 7 GLY H H 8.495 0.001 1 30 7 7 GLY HA2 H 3.922 . 1 31 7 7 GLY C C 174.264 0.009 1 32 7 7 GLY CA C 45.351 0.008 1 33 7 7 GLY N N 110.047 0.012 1 34 8 8 LEU H H 8.125 0.001 1 35 8 8 LEU HA H 4.361 . 1 36 8 8 LEU C C 177.738 0.006 1 37 8 8 LEU CA C 55.224 0.037 1 38 8 8 LEU CB C 42.495 0.001 1 39 8 8 LEU N N 121.651 0.013 1 40 9 9 SER H H 8.393 0.001 1 41 9 9 SER HA H 4.393 . 1 42 9 9 SER C C 174.643 . 1 43 9 9 SER CA C 58.472 0.008 1 44 9 9 SER CB C 63.776 0.01 1 45 9 9 SER N N 116.815 0.018 1 46 10 10 LYS H H 8.440 0.002 1 47 10 10 LYS HA H 4.289 . 1 48 10 10 LYS C C 176.557 0.004 1 49 10 10 LYS CA C 56.359 0.011 1 50 10 10 LYS CB C 32.842 0.14 1 51 10 10 LYS N N 123.756 0.039 1 52 11 11 ALA H H 8.362 0.001 1 53 11 11 ALA HA H 4.239 . 1 54 11 11 ALA C C 178.003 0.004 1 55 11 11 ALA CA C 52.738 0.015 1 56 11 11 ALA CB C 19.147 0.015 1 57 11 11 ALA N N 125.379 0.025 1 58 12 12 LYS H H 8.406 0.001 1 59 12 12 LYS HA H 4.246 . 1 60 12 12 LYS C C 176.791 0.001 1 61 12 12 LYS CA C 56.531 . 1 62 12 12 LYS CB C 32.995 . 1 63 12 12 LYS N N 120.993 0.019 1 64 13 13 GLU H H 8.500 0.002 1 65 13 13 GLU HA H 4.234 . 1 66 13 13 GLU C C 177.116 0.001 1 67 13 13 GLU CA C 56.993 . 1 68 13 13 GLU CB C 30.331 . 1 69 13 13 GLU N N 122.335 0.015 1 70 14 14 GLY H H 8.529 0.001 1 71 14 14 GLY HA2 H 3.935 . 1 72 14 14 GLY C C 174.094 0.007 1 73 14 14 GLY CA C 45.336 0.004 1 74 14 14 GLY N N 110.238 0.023 1 75 15 15 VAL H H 8.039 0.001 1 76 15 15 VAL HA H 4.069 . 1 77 15 15 VAL C C 176.562 0.007 1 78 15 15 VAL CA C 62.674 0.003 1 79 15 15 VAL CB C 32.711 . 1 80 15 15 VAL N N 120.303 0.016 1 81 16 16 VAL H H 8.367 0.002 1 82 16 16 VAL HA H 4.041 . 1 83 16 16 VAL C C 176.085 0.001 1 84 16 16 VAL CA C 62.521 0.034 1 85 16 16 VAL CB C 32.678 0.007 1 86 16 16 VAL N N 125.478 0.016 1 87 17 17 ALA H H 8.520 0.001 1 88 17 17 ALA HA H 4.242 . 1 89 17 17 ALA C C 177.770 0.005 1 90 17 17 ALA CA C 52.606 0.003 1 91 17 17 ALA CB C 19.099 0.004 1 92 17 17 ALA N N 128.567 0.014 1 93 18 18 ALA H H 8.385 0.001 1 94 18 18 ALA HA H 4.209 . 1 95 18 18 ALA C C 177.998 0.007 1 96 18 18 ALA CA C 52.797 0.025 1 97 18 18 ALA CB C 19.061 0.008 1 98 18 18 ALA N N 123.803 0.017 1 99 19 19 ALA H H 8.345 0.001 1 100 19 19 ALA HA H 4.243 . 1 101 19 19 ALA C C 178.276 0.004 1 102 19 19 ALA CA C 52.806 0.008 1 103 19 19 ALA CB C 19.078 0.001 1 104 19 19 ALA N N 123.213 0.013 1 105 20 20 GLU H H 8.392 0.0 1 106 20 20 GLU HA H 4.206 . 1 107 20 20 GLU C C 176.982 0.0 1 108 20 20 GLU CA C 56.864 0.022 1 109 20 20 GLU CB C 30.235 0.014 1 110 20 20 GLU N N 120.209 0.019 1 111 21 21 LYS H H 8.401 0.001 1 112 21 21 LYS HA H 4.310 . 1 113 21 21 LYS C C 177.218 0.002 1 114 21 21 LYS CA C 56.832 0.002 1 115 21 21 LYS CB C 32.898 0.007 1 116 21 21 LYS N N 122.438 0.015 1 117 22 22 THR H H 8.217 0.0 1 118 22 22 THR HA H 4.261 . 1 119 22 22 THR C C 174.763 0.002 1 120 22 22 THR CA C 62.413 0.011 1 121 22 22 THR CB C 69.867 0.024 1 122 22 22 THR N N 115.543 0.016 1 123 23 23 LYS H H 8.424 0.001 1 124 23 23 LYS HA H 4.273 . 1 125 23 23 LYS C C 176.810 0.007 1 126 23 23 LYS CA C 56.809 0.036 1 127 23 23 LYS CB C 32.921 0.058 1 128 23 23 LYS N N 123.950 0.023 1 129 24 24 GLN H H 8.505 0.001 1 130 24 24 GLN HA H 4.276 . 1 131 24 24 GLN C C 176.683 0.003 1 132 24 24 GLN CA C 56.242 0.032 1 133 24 24 GLN CB C 29.426 0.041 1 134 24 24 GLN N N 121.810 0.034 1 135 25 25 GLY H H 8.548 0.001 1 136 25 25 GLY HA2 H 3.928 . 2 137 25 25 GLY HA3 H 3.973 . 2 138 25 25 GLY C C 174.345 0.01 1 139 25 25 GLY CA C 45.400 0.024 1 140 25 25 GLY N N 110.654 0.035 1 141 26 26 VAL H H 8.085 0.001 1 142 26 26 VAL HA H 4.050 . 1 143 26 26 VAL C C 176.475 0.004 1 144 26 26 VAL CA C 62.684 0.012 1 145 26 26 VAL CB C 32.747 0.057 1 146 26 26 VAL N N 119.948 0.016 1 147 27 27 ALA H H 8.490 0.001 1 148 27 27 ALA HA H 4.266 . 1 149 27 27 ALA C C 178.235 0.002 1 150 27 27 ALA CA C 52.838 0.02 1 151 27 27 ALA CB C 19.035 0.01 1 152 27 27 ALA N N 127.498 0.019 1 153 28 28 GLU H H 8.469 0.001 1 154 28 28 GLU HA H 4.176 . 1 155 28 28 GLU C C 176.749 0.004 1 156 28 28 GLU CA C 56.950 0.047 1 157 28 28 GLU CB C 30.242 0.017 1 158 28 28 GLU N N 120.665 0.015 1 159 29 29 ALA H H 8.364 0.001 1 160 29 29 ALA HA H 4.241 . 1 161 29 29 ALA C C 177.823 0.008 1 162 29 29 ALA CA C 52.790 0.003 1 163 29 29 ALA CB C 19.058 0.001 1 164 29 29 ALA N N 125.025 0.028 1 165 30 30 ALA H H 8.304 0.001 1 166 30 30 ALA HA H 4.267 . 1 167 30 30 ALA C C 178.526 0.002 1 168 30 30 ALA CA C 52.869 0.025 1 169 30 30 ALA CB C 19.073 0.005 1 170 30 30 ALA N N 123.157 0.019 1 171 31 31 GLY H H 8.376 0.001 1 172 31 31 GLY HA2 H 3.905 . 2 173 31 31 GLY HA3 H 3.947 . 2 174 31 31 GLY C C 174.242 0.003 1 175 31 31 GLY CA C 45.356 0.012 1 176 31 31 GLY N N 107.888 0.019 1 177 32 32 LYS H H 8.182 0.001 1 178 32 32 LYS HA H 4.399 . 1 179 32 32 LYS C C 177.070 0.0 1 180 32 32 LYS CA C 56.304 0.011 1 181 32 32 LYS CB C 33.227 0.009 1 182 32 32 LYS N N 120.829 0.014 1 183 33 33 THR H H 8.309 0.003 1 184 33 33 THR HA H 4.325 . 1 185 33 33 THR C C 174.711 0.008 1 186 33 33 THR CA C 62.005 0.03 1 187 33 33 THR CB C 70.063 0.022 1 188 33 33 THR N N 115.815 0.047 1 189 34 34 LYS H H 8.551 0.001 1 190 34 34 LYS C C 176.601 . 1 191 34 34 LYS CA C 56.568 . 1 192 34 34 LYS CB C 32.978 . 1 193 34 34 LYS N N 124.021 0.038 1 194 35 35 GLU HA H 4.228 . 1 195 35 35 GLU C C 177.010 . 1 196 35 35 GLU CA C 56.954 . 1 197 35 35 GLU CB C 30.215 . 1 198 36 36 GLY H H 8.516 0.001 1 199 36 36 GLY HA2 H 3.919 . 2 200 36 36 GLY HA3 H 3.952 . 2 201 36 36 GLY C C 174.063 0.007 1 202 36 36 GLY CA C 45.321 0.001 1 203 36 36 GLY N N 110.147 0.017 1 204 37 37 VAL H H 7.976 0.001 1 205 37 37 VAL HA H 4.044 . 1 206 37 37 VAL C C 175.991 0.0 1 207 37 37 VAL CA C 62.378 0.01 1 208 37 37 VAL CB C 32.791 0.052 1 209 37 37 VAL N N 119.713 0.022 1 210 38 38 LEU H H 8.358 0.001 1 211 38 38 LEU HA H 4.323 . 1 212 38 38 LEU C C 176.715 0.012 1 213 38 38 LEU CA C 55.089 0.065 1 214 38 38 LEU CB C 42.471 0.013 1 215 38 38 LEU N N 125.998 0.017 1 216 39 39 TYR H H 8.347 0.001 1 217 39 39 TYR HA H 4.557 . 1 218 39 39 TYR C C 175.622 0.004 1 219 39 39 TYR CA C 57.992 0.019 1 220 39 39 TYR CB C 38.861 0.029 1 221 39 39 TYR N N 122.665 0.019 1 222 40 40 VAL H H 8.149 0.001 1 223 40 40 VAL HA H 4.036 . 1 224 40 40 VAL C C 176.173 0.0 1 225 40 40 VAL CA C 62.221 0.006 1 226 40 40 VAL CB C 32.839 0.019 1 227 40 40 VAL N N 123.606 0.015 1 228 41 41 GLY H H 8.098 0.001 1 229 41 41 GLY HA2 H 3.914 . 1 230 41 41 GLY C C 173.981 0.002 1 231 41 41 GLY CA C 45.209 0.034 1 232 41 41 GLY N N 112.299 0.02 1 233 42 42 SER H H 8.334 0.002 1 234 42 42 SER HA H 4.429 . 1 235 42 42 SER C C 174.827 . 1 236 42 42 SER CA C 58.472 0.002 1 237 42 42 SER CB C 63.908 0.007 1 238 42 42 SER N N 115.731 0.015 1 239 43 43 LYS H H 8.561 0.001 1 240 43 43 LYS HA H 4.407 . 1 241 43 43 LYS C C 176.935 . 1 242 43 43 LYS CA C 56.515 0.013 1 243 43 43 LYS CB C 33.079 0.015 1 244 43 43 LYS N N 123.587 0.015 1 245 44 44 THR H H 8.260 0.001 1 246 44 44 THR HA H 4.301 . 1 247 44 44 THR C C 174.649 0.002 1 248 44 44 THR CA C 61.999 0.013 1 249 44 44 THR CB C 69.981 0.002 1 250 44 44 THR N N 115.636 0.021 1 251 45 45 LYS H H 8.507 0.001 1 252 45 45 LYS C C 176.589 . 1 253 45 45 LYS CA C 56.564 . 1 254 45 45 LYS CB C 32.958 . 1 255 45 45 LYS N N 123.954 0.024 1 256 46 46 GLU HA H 4.232 . 1 257 46 46 GLU C C 177.010 . 1 258 46 46 GLU CA C 56.970 . 1 259 46 46 GLU CB C 30.215 . 1 260 47 47 GLY H H 8.506 0.002 1 261 47 47 GLY HA2 H 3.924 . 1 262 47 47 GLY C C 173.935 0.005 1 263 47 47 GLY CA C 45.293 0.003 1 264 47 47 GLY N N 110.221 0.013 1 265 48 48 VAL H H 8.000 0.001 1 266 48 48 VAL HA H 4.103 . 1 267 48 48 VAL C C 176.335 0.004 1 268 48 48 VAL CA C 62.379 . 1 269 48 48 VAL CB C 32.829 0.003 1 270 48 48 VAL N N 120.137 0.013 1 271 49 49 VAL H H 8.455 0.001 1 272 49 49 VAL HA H 4.071 . 1 273 49 49 VAL C C 176.129 0.001 1 274 49 49 VAL CA C 62.424 0.036 1 275 49 49 VAL CB C 32.702 0.028 1 276 49 49 VAL N N 125.894 0.034 1 277 50 50 GLN H H 8.669 0.001 1 278 50 50 GLN HA H 4.301 . 1 279 50 50 GLN C C 176.332 0.001 1 280 50 50 GLN CA C 55.910 0.008 1 281 50 50 GLN CB C 29.609 0.016 1 282 50 50 GLN N N 125.619 0.018 1 283 51 51 GLY H H 8.560 0.001 1 284 51 51 GLY HA2 H 3.916 . 2 285 51 51 GLY HA3 H 3.964 . 2 286 51 51 GLY C C 173.880 0.004 1 287 51 51 GLY CA C 45.249 0.03 1 288 51 51 GLY N N 110.955 0.033 1 289 52 52 VAL H H 8.099 0.002 1 290 52 52 VAL HA H 4.111 . 1 291 52 52 VAL C C 176.018 0.006 1 292 52 52 VAL CA C 62.131 0.009 1 293 52 52 VAL CB C 32.930 0.012 1 294 52 52 VAL N N 119.674 0.045 1 295 53 53 ALA H H 8.559 0.001 1 296 53 53 ALA HA H 4.379 . 1 297 53 53 ALA C C 177.912 0.005 1 298 53 53 ALA CA C 52.475 0.007 1 299 53 53 ALA CB C 19.287 0.001 1 300 53 53 ALA N N 128.334 0.014 1 301 54 54 THR H H 8.301 0.001 1 302 54 54 THR HA H 4.296 . 1 303 54 54 THR C C 174.591 0.001 1 304 54 54 THR CA C 61.975 0.016 1 305 54 54 THR CB C 70.014 0.011 1 306 54 54 THR N N 115.069 0.018 1 307 55 55 VAL H H 8.319 0.001 1 308 55 55 VAL HA H 4.070 . 1 309 55 55 VAL C C 175.926 0.0 1 310 55 55 VAL CA C 62.348 0.016 1 311 55 55 VAL CB C 32.853 0.011 1 312 55 55 VAL N N 123.328 0.017 1 313 56 56 ALA H H 8.498 0.002 1 314 56 56 ALA HA H 4.270 . 1 315 56 56 ALA C C 177.846 . 1 316 56 56 ALA CA C 52.571 0.02 1 317 56 56 ALA CB C 19.234 0.005 1 318 56 56 ALA N N 128.295 0.011 1 319 57 57 GLU H H 8.447 0.001 1 320 57 57 GLU HA H 4.199 . 1 321 57 57 GLU C C 176.764 0.01 1 322 57 57 GLU CA C 56.691 0.03 1 323 57 57 GLU CB C 30.377 0.011 1 324 57 57 GLU N N 121.034 0.015 1 325 58 58 LYS H H 8.506 0.001 1 326 58 58 LYS HA H 4.339 . 1 327 58 58 LYS C C 177.028 0.002 1 328 58 58 LYS CA C 56.559 0.021 1 329 58 58 LYS CB C 33.054 0.011 1 330 58 58 LYS N N 123.003 0.031 1 331 59 59 THR H H 8.292 0.001 1 332 59 59 THR HA H 4.266 . 1 333 59 59 THR C C 174.677 0.001 1 334 59 59 THR CA C 62.223 0.012 1 335 59 59 THR CB C 69.865 0.011 1 336 59 59 THR N N 116.191 0.021 1 337 60 60 LYS H H 8.460 0.001 1 338 60 60 LYS HA H 4.269 . 1 339 60 60 LYS C C 176.756 0.0 1 340 60 60 LYS CA C 56.673 . 1 341 60 60 LYS CB C 32.998 0.01 1 342 60 60 LYS N N 123.881 0.023 1 343 61 61 GLU H H 8.504 0.001 1 344 61 61 GLU HA H 4.210 . 1 345 61 61 GLU C C 176.482 0.007 1 346 61 61 GLU CA C 56.839 . 1 347 61 61 GLU CB C 30.210 . 1 348 61 61 GLU N N 122.303 0.023 1 349 62 62 GLN H H 8.495 0.001 1 350 62 62 GLN HA H 4.326 . 1 351 62 62 GLN C C 176.033 0.005 1 352 62 62 GLN CA C 55.833 0.026 1 353 62 62 GLN CB C 29.545 0.019 1 354 62 62 GLN N N 121.977 0.03 1 355 63 63 VAL H H 8.365 0.001 1 356 63 63 VAL HA H 4.168 . 1 357 63 63 VAL C C 176.415 0.001 1 358 63 63 VAL CA C 62.430 0.055 1 359 63 63 VAL CB C 32.794 0.038 1 360 63 63 VAL N N 122.160 0.021 1 361 64 64 THR H H 8.375 0.001 1 362 64 64 THR HA H 4.348 . 1 363 64 64 THR C C 174.101 0.009 1 364 64 64 THR CA C 61.935 0.056 1 365 64 64 THR CB C 69.947 0.008 1 366 64 64 THR N N 118.302 0.021 1 367 65 65 ASN H H 8.594 0.001 1 368 65 65 ASN HA H 4.755 . 1 369 65 65 ASN C C 175.306 . 1 370 65 65 ASN CA C 53.181 0.035 1 371 65 65 ASN CB C 38.939 0.013 1 372 65 65 ASN N N 121.958 0.016 1 373 66 66 VAL H H 8.314 0.001 1 374 66 66 VAL HA H 4.101 . 1 375 66 66 VAL C C 176.936 0.002 1 376 66 66 VAL CA C 62.721 0.017 1 377 66 66 VAL CB C 32.500 0.01 1 378 66 66 VAL N N 120.881 0.022 1 379 67 67 GLY H H 8.629 0.001 1 380 67 67 GLY HA2 H 3.938 . 2 381 67 67 GLY HA3 H 3.963 . 2 382 67 67 GLY C C 174.713 0.006 1 383 67 67 GLY CA C 45.357 0.008 1 384 67 67 GLY N N 112.768 0.023 1 385 68 68 GLY H H 8.299 0.001 1 386 68 68 GLY HA2 H 3.929 . 1 387 68 68 GLY C C 173.772 0.002 1 388 68 68 GLY CA C 45.073 0.02 1 389 68 68 GLY N N 108.928 0.013 1 390 69 69 ALA H H 8.232 0.001 1 391 69 69 ALA HA H 4.328 . 1 392 69 69 ALA C C 177.725 0.003 1 393 69 69 ALA CA C 52.341 0.003 1 394 69 69 ALA CB C 19.341 0.01 1 395 69 69 ALA N N 123.846 0.031 1 396 70 70 VAL H H 8.291 0.001 1 397 70 70 VAL HA H 4.071 . 1 398 70 70 VAL C C 176.399 0.0 1 399 70 70 VAL CA C 62.469 0.004 1 400 70 70 VAL CB C 32.720 0.018 1 401 70 70 VAL N N 120.675 0.02 1 402 71 71 VAL H H 8.469 0.001 1 403 71 71 VAL HA H 4.199 . 1 404 71 71 VAL C C 176.344 0.005 1 405 71 71 VAL CA C 62.208 0.005 1 406 71 71 VAL CB C 32.826 0.008 1 407 71 71 VAL N N 125.678 0.021 1 408 72 72 THR H H 8.385 0.001 1 409 72 72 THR HA H 4.346 . 1 410 72 72 THR C C 174.957 0.003 1 411 72 72 THR CA C 61.964 0.012 1 412 72 72 THR CB C 69.937 0.018 1 413 72 72 THR N N 118.891 0.028 1 414 73 73 GLY H H 8.510 0.001 1 415 73 73 GLY HA2 H 3.973 . 1 416 73 73 GLY C C 174.063 0.008 1 417 73 73 GLY CA C 45.285 0.005 1 418 73 73 GLY N N 111.491 0.017 1 419 74 74 VAL H H 8.153 0.001 1 420 74 74 VAL HA H 4.166 . 1 421 74 74 VAL C C 176.629 0.008 1 422 74 74 VAL CA C 62.414 0.027 1 423 74 74 VAL CB C 32.884 0.003 1 424 74 74 VAL N N 119.674 0.015 1 425 75 75 THR H H 8.376 0.001 1 426 75 75 THR HA H 4.292 . 1 427 75 75 THR C C 174.129 0.009 1 428 75 75 THR CA C 62.048 0.041 1 429 75 75 THR CB C 69.818 0.021 1 430 75 75 THR N N 119.228 0.009 1 431 76 76 ALA H H 8.446 0.001 1 432 76 76 ALA HA H 4.323 . 1 433 76 76 ALA C C 177.635 0.001 1 434 76 76 ALA CA C 52.492 0.007 1 435 76 76 ALA CB C 19.287 0.002 1 436 76 76 ALA N N 127.580 0.015 1 437 77 77 VAL H H 8.222 0.001 1 438 77 77 VAL HA H 4.025 . 1 439 77 77 VAL C C 176.084 0.002 1 440 77 77 VAL CA C 62.270 0.011 1 441 77 77 VAL CB C 32.850 0.011 1 442 77 77 VAL N N 120.288 0.017 1 443 78 78 ALA H H 8.483 0.001 1 444 78 78 ALA HA H 4.276 . 1 445 78 78 ALA C C 177.704 0.007 1 446 78 78 ALA CA C 52.576 0.012 1 447 78 78 ALA CB C 19.101 0.053 1 448 78 78 ALA N N 128.351 0.007 1 449 79 79 GLN H H 8.465 0.0 1 450 79 79 GLN HA H 4.267 . 1 451 79 79 GLN C C 176.007 0.002 1 452 79 79 GLN CA C 55.791 0.047 1 453 79 79 GLN CB C 29.647 0.021 1 454 79 79 GLN N N 120.491 0.022 1 455 80 80 LYS H H 8.508 0.001 1 456 80 80 LYS HA H 4.349 . 1 457 80 80 LYS C C 176.760 0.006 1 458 80 80 LYS CA C 56.462 0.05 1 459 80 80 LYS CB C 33.159 0.034 1 460 80 80 LYS N N 123.437 0.027 1 461 81 81 THR H H 8.365 0.001 1 462 81 81 THR HA H 4.326 . 1 463 81 81 THR C C 174.488 0.001 1 464 81 81 THR CA C 62.000 0.024 1 465 81 81 THR CB C 69.970 0.002 1 466 81 81 THR N N 117.092 0.021 1 467 82 82 VAL H H 8.378 0.001 1 468 82 82 VAL HA H 4.100 . 1 469 82 82 VAL C C 176.216 0.001 1 470 82 82 VAL CA C 62.335 0.048 1 471 82 82 VAL CB C 32.840 0.002 1 472 82 82 VAL N N 123.284 0.015 1 473 83 83 GLU H H 8.646 0.001 1 474 83 83 GLU HA H 4.251 . 1 475 83 83 GLU C C 177.086 0.001 1 476 83 83 GLU CA C 56.885 0.025 1 477 83 83 GLU CB C 30.264 0.004 1 478 83 83 GLU N N 125.499 0.012 1 479 84 84 GLY H H 8.590 0.001 1 480 84 84 GLY HA2 H 3.926 . 2 481 84 84 GLY HA3 H 3.956 . 2 482 84 84 GLY C C 174.207 0.007 1 483 84 84 GLY CA C 45.305 0.009 1 484 84 84 GLY N N 110.876 0.015 1 485 85 85 ALA H H 8.330 0.002 1 486 85 85 ALA HA H 4.292 . 1 487 85 85 ALA C C 178.568 0.002 1 488 85 85 ALA CA C 52.965 0.015 1 489 85 85 ALA CB C 19.204 0.01 1 490 85 85 ALA N N 124.043 0.016 1 491 86 86 GLY H H 8.568 0.001 1 492 86 86 GLY HA2 H 3.949 . 1 493 86 86 GLY C C 174.352 0.005 1 494 86 86 GLY CA C 45.313 0.008 1 495 86 86 GLY N N 108.310 0.02 1 496 87 87 SER H H 8.217 0.001 1 497 87 87 SER HA H 4.447 . 1 498 87 87 SER C C 174.773 . 1 499 87 87 SER CA C 58.464 0.01 1 500 87 87 SER CB C 63.892 0.012 1 501 87 87 SER N N 115.815 0.015 1 502 88 88 ILE H H 8.265 0.001 1 503 88 88 ILE HA H 4.144 . 1 504 88 88 ILE C C 176.354 0.002 1 505 88 88 ILE CA C 61.386 0.015 1 506 88 88 ILE CB C 38.641 0.04 1 507 88 88 ILE N N 122.932 0.013 1 508 89 89 ALA H H 8.422 0.001 1 509 89 89 ALA HA H 4.229 . 1 510 89 89 ALA C C 177.640 0.003 1 511 89 89 ALA CA C 52.649 0.001 1 512 89 89 ALA CB C 19.054 0.0 1 513 89 89 ALA N N 128.204 0.014 1 514 90 90 ALA H H 8.283 0.001 1 515 90 90 ALA HA H 4.229 . 1 516 90 90 ALA C C 177.798 0.009 1 517 90 90 ALA CA C 52.481 0.044 1 518 90 90 ALA CB C 19.184 0.024 1 519 90 90 ALA N N 123.462 0.016 1 520 91 91 ALA H H 8.359 0.001 1 521 91 91 ALA HA H 4.332 . 1 522 91 91 ALA C C 178.205 0.003 1 523 91 91 ALA CA C 52.689 0.054 1 524 91 91 ALA CB C 19.115 0.016 1 525 91 91 ALA N N 123.554 0.019 1 526 92 92 THR H H 8.171 0.001 1 527 92 92 THR HA H 4.282 . 1 528 92 92 THR C C 175.227 0.009 1 529 92 92 THR CA C 62.138 0.018 1 530 92 92 THR CB C 69.912 0.013 1 531 92 92 THR N N 112.798 0.017 1 532 93 93 GLY H H 8.377 0.001 1 533 93 93 GLY HA2 H 3.892 . 1 534 93 93 GLY C C 173.648 0.005 1 535 93 93 GLY CA C 45.206 0.027 1 536 93 93 GLY N N 110.834 0.015 1 537 94 94 PHE H H 8.154 0.001 1 538 94 94 PHE HA H 4.588 . 1 539 94 94 PHE C C 175.530 0.004 1 540 94 94 PHE CA C 57.914 0.023 1 541 94 94 PHE CB C 39.721 0.008 1 542 94 94 PHE N N 120.457 0.025 1 543 95 95 VAL H H 8.123 0.001 1 544 95 95 VAL HA H 3.985 . 1 545 95 95 VAL C C 175.457 0.01 1 546 95 95 VAL CA C 62.036 0.018 1 547 95 95 VAL CB C 33.109 0.017 1 548 95 95 VAL N N 124.047 0.02 1 549 96 96 LYS H H 8.463 0.001 1 550 96 96 LYS HA H 4.197 . 1 551 96 96 LYS C C 176.577 0.01 1 552 96 96 LYS CA C 56.505 0.007 1 553 96 96 LYS CB C 33.059 . 1 554 96 96 LYS N N 126.585 0.018 1 555 97 97 LYS H H 8.541 0.003 1 556 97 97 LYS HA H 4.259 . 1 557 97 97 LYS C C 176.454 0.001 1 558 97 97 LYS CA C 56.613 0.045 1 559 97 97 LYS CB C 33.184 0.089 1 560 97 97 LYS N N 123.854 0.04 1 561 98 98 ASP H H 8.468 0.001 1 562 98 98 ASP HA H 4.539 . 1 563 98 98 ASP C C 176.268 0.001 1 564 98 98 ASP CA C 54.518 0.022 1 565 98 98 ASP CB C 41.055 0.01 1 566 98 98 ASP N N 121.309 0.024 1 567 99 99 GLN H H 8.407 0.001 1 568 99 99 GLN HA H 4.297 . 1 569 99 99 GLN C C 176.095 0.005 1 570 99 99 GLN CA C 55.869 0.023 1 571 99 99 GLN CB C 29.398 0.003 1 572 99 99 GLN N N 120.328 0.018 1 573 100 100 LEU H H 8.362 0.001 1 574 100 100 LEU HA H 4.312 . 1 575 100 100 LEU C C 178.071 0.003 1 576 100 100 LEU CA C 55.448 0.031 1 577 100 100 LEU CB C 42.231 0.006 1 578 100 100 LEU N N 122.978 0.025 1 579 101 101 GLY H H 8.553 0.001 1 580 101 101 GLY HA2 H 3.897 . 2 581 101 101 GLY HA3 H 3.937 . 2 582 101 101 GLY C C 174.166 0.005 1 583 101 101 GLY CA C 45.326 0.01 1 584 101 101 GLY N N 109.923 0.024 1 585 102 102 LYS H H 8.277 0.001 1 586 102 102 LYS HA H 4.304 . 1 587 102 102 LYS C C 176.551 0.005 1 588 102 102 LYS CA C 56.333 0.027 1 589 102 102 LYS CB C 33.118 0.012 1 590 102 102 LYS N N 120.871 0.017 1 591 103 103 ASN H H 8.689 0.001 1 592 103 103 ASN HA H 4.676 . 1 593 103 103 ASN C C 175.349 0.005 1 594 103 103 ASN CA C 53.348 . 1 595 103 103 ASN CB C 38.771 . 1 596 103 103 ASN N N 120.052 0.014 1 597 104 104 GLU H H 8.533 0.001 1 598 104 104 GLU HA H 4.265 . 1 599 104 104 GLU C C 176.620 0.014 1 600 104 104 GLU CA C 56.714 . 1 601 104 104 GLU CB C 30.259 . 1 602 104 104 GLU N N 121.531 0.025 1 603 105 105 GLU H H 8.539 0.002 1 604 105 105 GLU HA H 4.236 . 1 605 105 105 GLU C C 177.085 0.011 1 606 105 105 GLU CA C 56.954 . 1 607 105 105 GLU CB C 30.215 . 1 608 105 105 GLU N N 122.020 0.032 1 609 106 106 GLY H H 8.501 0.001 1 610 106 106 GLY HA2 H 3.909 . 1 611 106 106 GLY C C 173.468 0.002 1 612 106 106 GLY CA C 45.037 0.008 1 613 106 106 GLY N N 110.350 0.018 1 614 107 107 ALA H H 8.197 0.001 1 615 107 107 ALA HA H 4.600 . 1 616 107 107 ALA C C 175.625 . 1 617 107 107 ALA CA C 50.540 . 1 618 107 107 ALA CB C 18.129 . 1 619 107 107 ALA N N 125.052 0.018 1 620 108 108 PRO HA H 4.410 . 1 621 108 108 PRO C C 177.107 . 1 622 108 108 PRO CA C 63.131 0.017 1 623 108 108 PRO CB C 32.077 0.013 1 624 109 109 GLN H H 8.667 0.001 1 625 109 109 GLN HA H 4.282 . 1 626 109 109 GLN C C 176.042 0.002 1 627 109 109 GLN CA C 55.757 0.012 1 628 109 109 GLN CB C 29.618 0.007 1 629 109 109 GLN N N 121.344 0.018 1 630 110 110 GLU H H 8.598 0.001 1 631 110 110 GLU HA H 4.277 . 1 632 110 110 GLU C C 176.909 0.007 1 633 110 110 GLU CA C 56.735 0.029 1 634 110 110 GLU CB C 30.487 0.025 1 635 110 110 GLU N N 122.699 0.019 1 636 111 111 GLY H H 8.556 0.001 1 637 111 111 GLY HA2 H 3.922 . 1 638 111 111 GLY C C 173.823 0.002 1 639 111 111 GLY CA C 45.286 0.011 1 640 111 111 GLY N N 110.408 0.023 1 641 112 112 ILE H H 8.068 0.001 1 642 112 112 ILE HA H 4.148 . 1 643 112 112 ILE C C 176.348 0.005 1 644 112 112 ILE CA C 61.018 0.0 1 645 112 112 ILE CB C 38.636 0.015 1 646 112 112 ILE N N 120.282 0.015 1 647 113 113 LEU H H 8.481 0.001 1 648 113 113 LEU HA H 4.370 . 1 649 113 113 LEU C C 177.221 0.002 1 650 113 113 LEU CA C 55.080 0.021 1 651 113 113 LEU CB C 42.335 0.017 1 652 113 113 LEU N N 127.161 0.017 1 653 114 114 GLU H H 8.490 0.001 1 654 114 114 GLU HA H 4.229 . 1 655 114 114 GLU C C 175.930 0.005 1 656 114 114 GLU CA C 56.529 0.004 1 657 114 114 GLU CB C 30.588 0.007 1 658 114 114 GLU N N 122.378 0.023 1 659 115 115 ASP H H 8.428 0.001 1 660 115 115 ASP HA H 4.546 . 1 661 115 115 ASP C C 175.829 0.0 1 662 115 115 ASP CA C 54.295 0.024 1 663 115 115 ASP CB C 41.116 0.005 1 664 115 115 ASP N N 121.533 0.012 1 665 116 116 MET H H 8.325 0.001 1 666 116 116 MET HA H 4.788 . 1 667 116 116 MET C C 174.141 . 1 668 116 116 MET CA C 53.262 . 1 669 116 116 MET CB C 32.392 . 1 670 116 116 MET N N 122.131 0.013 1 671 117 117 PRO HA H 4.436 . 1 672 117 117 PRO C C 176.758 . 1 673 117 117 PRO CA C 62.960 0.014 1 674 117 117 PRO CB C 32.173 0.009 1 675 118 118 VAL H H 8.381 0.001 1 676 118 118 VAL HA H 4.038 . 1 677 118 118 VAL C C 175.810 0.0 1 678 118 118 VAL CA C 62.005 0.021 1 679 118 118 VAL CB C 33.067 0.012 1 680 118 118 VAL N N 121.046 0.017 1 681 119 119 ASP H H 8.597 0.001 1 682 119 119 ASP HA H 4.874 . 1 683 119 119 ASP C C 174.769 . 1 684 119 119 ASP CA C 52.105 . 1 685 119 119 ASP CB C 41.112 . 1 686 119 119 ASP N N 126.136 0.016 1 687 120 120 PRO HA H 4.290 . 1 688 120 120 PRO C C 176.971 . 1 689 120 120 PRO CA C 63.582 0.002 1 690 120 120 PRO CB C 32.202 0.0 1 691 121 121 ASP H H 8.440 0.001 1 692 121 121 ASP HA H 4.581 . 1 693 121 121 ASP C C 176.209 0.001 1 694 121 121 ASP CA C 54.620 0.016 1 695 121 121 ASP CB C 40.901 0.004 1 696 121 121 ASP N N 119.302 0.018 1 697 122 122 ASN H H 8.158 0.001 1 698 122 122 ASN HA H 4.658 . 1 699 122 122 ASN C C 175.469 0.006 1 700 122 122 ASN CA C 53.513 0.011 1 701 122 122 ASN CB C 39.339 0.023 1 702 122 122 ASN N N 119.219 0.015 1 703 123 123 GLU H H 8.457 0.001 1 704 123 123 GLU HA H 4.186 . 1 705 123 123 GLU C C 176.158 0.005 1 706 123 123 GLU CA C 56.960 0.015 1 707 123 123 GLU CB C 30.094 0.01 1 708 123 123 GLU N N 121.970 0.014 1 709 124 124 ALA H H 8.304 0.001 1 710 124 124 ALA HA H 4.262 . 1 711 124 124 ALA C C 177.280 0.003 1 712 124 124 ALA CA C 52.360 0.007 1 713 124 124 ALA CB C 19.112 0.006 1 714 124 124 ALA N N 124.454 0.016 1 715 125 125 TYR H H 8.092 0.001 1 716 125 125 TYR HA H 4.485 . 1 717 125 125 TYR C C 175.382 0.005 1 718 125 125 TYR CA C 57.928 0.008 1 719 125 125 TYR CB C 38.981 0.011 1 720 125 125 TYR N N 120.135 0.022 1 721 126 126 GLU H H 8.181 0.001 1 722 126 126 GLU HA H 4.223 . 1 723 126 126 GLU C C 175.433 0.004 1 724 126 126 GLU CA C 55.647 0.014 1 725 126 126 GLU CB C 30.768 0.005 1 726 126 126 GLU N N 124.067 0.017 1 727 127 127 MET H H 8.484 0.001 1 728 127 127 MET HA H 4.673 . 1 729 127 127 MET C C 174.316 . 1 730 127 127 MET CA C 53.350 . 1 731 127 127 MET CB C 32.300 . 1 732 127 127 MET N N 124.048 0.014 1 733 128 128 PRO HA H 4.414 . 1 734 128 128 PRO C C 176.930 . 1 735 128 128 PRO CA C 63.150 0.012 1 736 128 128 PRO CB C 32.213 0.006 1 737 129 129 SER H H 8.559 0.001 1 738 129 129 SER HA H 4.393 . 1 739 129 129 SER C C 174.854 0.004 1 740 129 129 SER CA C 58.350 0.045 1 741 129 129 SER CB C 63.897 0.021 1 742 129 129 SER N N 116.906 0.015 1 743 130 130 GLU H H 8.647 0.001 1 744 130 130 GLU HA H 4.280 . 1 745 130 130 GLU C C 176.591 0.005 1 746 130 130 GLU CA C 56.554 . 1 747 130 130 GLU CB C 30.315 . 1 748 130 130 GLU N N 123.284 0.016 1 749 131 131 GLU H H 8.528 0.0 1 750 131 131 GLU HA H 4.209 . 1 751 131 131 GLU C C 177.027 0.011 1 752 131 131 GLU CA C 57.018 . 1 753 131 131 GLU CB C 30.262 . 1 754 131 131 GLU N N 122.106 0.02 1 755 132 132 GLY H H 8.481 0.001 1 756 132 132 GLY HA2 H 3.887 . 1 757 132 132 GLY C C 173.911 0.006 1 758 132 132 GLY CA C 45.150 0.002 1 759 132 132 GLY N N 110.109 0.014 1 760 133 133 TYR H H 8.124 0.001 1 761 133 133 TYR HA H 4.480 . 1 762 133 133 TYR C C 175.816 0.001 1 763 133 133 TYR CA C 58.258 0.025 1 764 133 133 TYR CB C 38.753 0.008 1 765 133 133 TYR N N 120.411 0.016 1 766 134 134 GLN H H 8.293 0.001 1 767 134 134 GLN HA H 4.224 . 1 768 134 134 GLN C C 174.915 0.0 1 769 134 134 GLN CA C 55.443 0.031 1 770 134 134 GLN CB C 29.811 0.005 1 771 134 134 GLN N N 122.862 0.019 1 772 135 135 ASP H H 8.296 0.001 1 773 135 135 ASP HA H 4.506 . 1 774 135 135 ASP C C 175.573 0.004 1 775 135 135 ASP CA C 54.275 0.009 1 776 135 135 ASP CB C 41.153 0.02 1 777 135 135 ASP N N 121.739 0.016 1 778 136 136 TYR H H 8.101 0.001 1 779 136 136 TYR HA H 4.530 . 1 780 136 136 TYR C C 175.134 0.0 1 781 136 136 TYR CA C 57.669 0.025 1 782 136 136 TYR CB C 39.068 0.007 1 783 136 136 TYR N N 120.610 0.019 1 784 137 137 GLU H H 8.309 0.002 1 785 137 137 GLU HA H 4.536 . 1 786 137 137 GLU C C 173.710 . 1 787 137 137 GLU CA C 53.653 . 1 788 137 137 GLU CB C 30.286 . 1 789 137 137 GLU N N 125.554 0.043 1 790 138 138 PRO HA H 4.324 . 1 791 138 138 PRO C C 176.916 . 1 792 138 138 PRO CA C 62.948 0.013 1 793 138 138 PRO CB C 32.242 0.007 1 794 139 139 GLU H H 8.592 0.001 1 795 139 139 GLU HA H 4.191 . 1 796 139 139 GLU C C 175.468 0.006 1 797 139 139 GLU CA C 56.604 0.018 1 798 139 139 GLU CB C 30.307 0.005 1 799 139 139 GLU N N 121.699 0.022 1 800 140 140 ALA H H 8.070 0.0 1 801 140 140 ALA HA H 4.095 . 1 802 140 140 ALA C C 176.657 . 1 803 140 140 ALA CA C 53.862 . 1 804 140 140 ALA CB C 20.158 . 1 805 140 140 ALA N N 131.051 0.019 1 stop_ save_